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 2023.02.25 21:52:24 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_700_D2_0.02_e5 PREC = Accurate ENCUT = 700 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= 0.0005 (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= 0.0007 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0011 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (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_700_D2_0.02_e5 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 2.93 60 2.93 32 3.27 29 3.27 28 3.31 26 3.35 17 3.56 20 3.56 9 4.04 4 4.26 2 0.305 0.000 0.579- 46 2.91 47 2.91 59 2.93 58 2.93 30 3.27 31 3.27 27 3.31 25 3.35 19 3.56 18 3.56 9 4.04 3 4.26 3 0.190 0.000 0.928- 64 2.85 61 2.85 52 2.85 49 2.85 27 3.18 31 3.19 30 3.19 25 3.27 23 3.45 22 3.45 10 3.92 2 4.26 6 4.30 7 4.30 4 0.810 0.000 0.072- 62 2.85 63 2.85 50 2.85 51 2.85 28 3.18 29 3.19 32 3.19 26 3.27 21 3.45 24 3.45 10 3.92 1 4.26 8 4.30 5 4.30 5 0.888 0.615 0.841- 41 2.85 61 2.86 83 2.88 63 2.88 33 2.89 69 2.96 57 3.00 29 3.13 85 3.18 22 3.45 17 3.52 11 3.69 7 4.00 14 4.03 4 4.30 6 0.497 0.615 0.159- 42 2.85 62 2.86 84 2.88 64 2.88 34 2.89 70 2.96 58 3.00 30 3.13 86 3.18 21 3.45 18 3.52 12 3.69 8 4.00 13 4.03 3 4.30 7 0.112 0.385 0.159- 43 2.85 63 2.86 81 2.88 61 2.88 35 2.89 71 2.96 59 3.00 31 3.13 86 3.18 24 3.45 19 3.52 11 3.69 5 4.00 16 4.03 3 4.30 8 0.503 0.385 0.841- 44 2.85 64 2.86 82 2.88 62 2.88 36 2.89 72 2.96 60 3.00 32 3.13 85 3.18 23 3.45 20 3.52 12 3.69 6 4.00 15 4.03 4 4.30 9 0.500 0.000 0.500- 67 2.03 68 2.03 47 2.09 45 2.09 46 2.09 48 2.09 1 4.04 2 4.04 10 0.000 0.000 0.000- 65 2.07 66 2.07 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 2.05 83 2.05 69 2.07 71 2.07 57 2.10 59 2.10 5 3.69 7 3.69 12 0.500 0.500 0.500- 82 2.05 84 2.05 70 2.07 72 2.07 58 2.10 60 2.10 6 3.69 8 3.69 13 0.751 0.502 0.247- 34 2.04 73 2.07 37 2.08 78 2.08 53 2.11 42 2.13 6 4.03 14 0.747 0.502 0.753- 33 2.04 74 2.07 38 2.08 77 2.08 54 2.11 41 2.13 5 4.03 15 0.249 0.498 0.753- 36 2.04 75 2.07 39 2.08 80 2.08 55 2.11 44 2.13 8 4.03 16 0.253 0.498 0.247- 35 2.04 76 2.07 40 2.08 79 2.08 56 2.11 43 2.13 7 4.03 17 0.767 0.658 0.517- 41 1.48 37 1.48 57 1.49 45 1.51 5 3.52 1 3.56 18 0.575 0.658 0.483- 42 1.48 38 1.48 58 1.49 46 1.51 6 3.52 2 3.56 19 0.233 0.342 0.483- 43 1.48 39 1.48 59 1.49 47 1.51 7 3.52 2 3.56 20 0.425 0.342 0.517- 44 1.48 40 1.48 60 1.49 48 1.51 8 3.52 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 3.45 22 0.925 0.344 0.011- 61 1.47 33 1.49 53 1.49 49 1.52 5 3.45 3 3.45 23 0.269 0.656 0.011- 64 1.47 36 1.49 56 1.49 52 1.52 8 3.45 3 3.45 24 0.075 0.656 0.989- 63 1.47 35 1.49 55 1.49 51 1.52 7 3.45 4 3.45 25 0.209 0.000 0.270- 3 3.27 2 3.35 26 0.791 0.000 0.730- 4 3.27 1 3.35 27 0.140 0.000 0.603- 3 3.18 2 3.31 28 0.860 0.000 0.397- 4 3.18 1 3.31 29 0.796 0.776 0.135- 5 3.13 4 3.19 1 3.27 30 0.428 0.776 0.865- 6 3.13 3 3.19 2 3.27 31 0.204 0.224 0.865- 7 3.13 3 3.19 2 3.27 32 0.572 0.224 0.135- 8 3.13 4 3.19 1 3.27 33 0.828 0.483 0.920- 22 1.49 14 2.04 5 2.89 34 0.688 0.483 0.080- 21 1.49 13 2.04 6 2.89 35 0.172 0.517 0.080- 24 1.49 16 2.04 7 2.89 36 0.312 0.517 0.920- 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 0.756 0.635 0.657- 17 1.48 14 2.13 5 2.85 42 0.609 0.635 0.343- 18 1.48 13 2.13 6 2.85 43 0.244 0.365 0.343- 19 1.48 16 2.13 7 2.85 44 0.391 0.365 0.657- 20 1.48 15 2.13 8 2.85 45 0.660 0.822 0.455- 17 1.51 9 2.09 1 2.91 46 0.518 0.822 0.545- 18 1.51 9 2.09 2 2.91 47 0.340 0.178 0.545- 19 1.51 9 2.09 2 2.91 48 0.482 0.178 0.455- 20 1.51 9 2.09 1 2.91 49 0.978 0.181 0.950- 22 1.52 10 2.08 3 2.85 50 0.841 0.181 0.050- 21 1.52 10 2.08 4 2.85 51 0.022 0.819 0.050- 24 1.52 10 2.08 4 2.85 52 0.159 0.819 0.950- 23 1.52 10 2.08 3 2.85 53 0.893 0.369 0.155- 22 1.49 13 2.11 54 0.738 0.369 0.845- 21 1.49 14 2.11 55 0.107 0.631 0.845- 24 1.49 15 2.11 56 0.262 0.631 0.155- 23 1.49 16 2.11 57 0.838 0.667 0.531- 17 1.49 11 2.10 1 2.93 5 3.00 58 0.495 0.667 0.469- 18 1.49 12 2.10 2 2.93 6 3.00 59 0.162 0.333 0.469- 19 1.49 11 2.10 2 2.93 7 3.00 60 0.505 0.333 0.531- 20 1.49 12 2.10 1 2.93 8 3.00 61 0.003 0.336 0.015- 22 1.47 3 2.85 5 2.86 7 2.88 62 0.661 0.336 0.985- 21 1.47 4 2.85 6 2.86 8 2.88 63 0.997 0.664 0.985- 24 1.47 4 2.85 7 2.86 5 2.88 64 0.339 0.664 0.015- 23 1.47 3 2.85 8 2.86 6 2.88 65 0.048 0.000 0.202- 89 0.97 87 0.98 10 2.07 66 0.952 0.000 0.798- 90 0.97 88 0.98 10 2.07 67 0.536 0.000 0.706- 93 0.97 91 1.00 9 2.03 68 0.464 0.000 0.294- 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 2.96 70 0.617 0.340 0.358- 100 0.99 96 1.01 12 2.07 6 2.96 71 0.957 0.660 0.358- 101 0.99 97 1.01 11 2.07 7 2.96 72 0.383 0.660 0.642- 102 0.99 98 1.01 12 2.07 8 2.96 73 0.671 0.729 0.178- 103 0.99 107 0.99 13 2.07 74 0.600 0.729 0.822- 104 0.99 108 0.99 14 2.07 75 0.329 0.271 0.822- 105 0.99 109 0.99 15 2.07 76 0.400 0.271 0.178- 106 0.99 110 0.99 16 2.07 77 0.891 0.273 0.675- 111 0.97 115 0.99 14 2.08 78 0.836 0.273 0.325- 112 0.97 116 0.99 13 2.08 79 0.109 0.727 0.325- 113 0.97 117 0.99 16 2.08 80 0.164 0.727 0.675- 114 0.97 118 0.99 15 2.08 81 0.010 0.375 0.337- 123 0.99 119 0.99 11 2.05 7 2.88 82 0.615 0.375 0.663- 124 0.99 120 0.99 12 2.05 8 2.88 83 0.990 0.625 0.663- 125 0.99 121 0.99 11 2.05 5 2.88 84 0.385 0.625 0.337- 126 0.99 122 0.99 12 2.05 6 2.88 85 0.656 0.000 0.844- 129 0.98 127 0.99 8 3.18 5 3.18 86 0.344 0.000 0.156- 130 0.98 128 0.99 6 3.18 7 3.18 87 0.098 0.000 0.220- 65 0.98 88 0.902 0.000 0.780- 66 0.98 89 0.031 0.000 0.293- 65 0.97 90 0.969 0.000 0.707- 66 0.97 91 0.584 0.000 0.749- 67 1.00 92 0.416 0.000 0.251- 68 1.00 93 0.510 0.000 0.785- 67 0.97 94 0.490 0.000 0.215- 68 0.97 95 0.096 0.302 0.720- 69 1.01 96 0.602 0.302 0.280- 70 1.01 97 0.904 0.698 0.280- 71 1.01 98 0.398 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 0.723 0.133- 73 0.99 104 0.561 0.723 0.867- 74 0.99 105 0.284 0.277 0.867- 75 0.99 106 0.439 0.277 0.133- 76 0.99 107 0.657 0.784 0.268- 73 0.99 108 0.559 0.784 0.732- 74 0.99 109 0.343 0.216 0.732- 75 0.99 110 0.441 0.216 0.268- 76 0.99 111 0.926 0.263 0.602- 77 0.97 112 0.811 0.263 0.398- 78 0.97 113 0.074 0.737 0.398- 79 0.97 114 0.189 0.737 0.602- 80 0.97 115 0.943 0.211 0.757- 77 0.99 116 0.846 0.211 0.243- 78 0.99 117 0.057 0.789 0.243- 79 0.99 118 0.154 0.789 0.757- 80 0.99 119 0.074 0.252 0.328- 81 0.99 120 0.673 0.252 0.672- 82 0.99 121 0.926 0.748 0.672- 83 0.99 122 0.327 0.748 0.328- 84 0.99 123 0.951 0.403 0.287- 81 0.99 124 0.646 0.403 0.713- 82 0.99 125 0.049 0.597 0.713- 83 0.99 126 0.354 0.597 0.287- 84 0.99 127 0.702 0.000 0.814- 85 0.99 128 0.298 0.000 0.186- 86 0.99 129 0.660 0.000 0.947- 85 0.98 130 0.340 0.000 0.053- 86 0.98 LATTYP: Found a base centered monoclinic cell. ALAT = 19.9084802291 B/A-ratio = 0.8039937864 C/A-ratio = 0.4833138168 COS(beta) = -0.1084970737 Lattice vectors: A1 = ( 9.9535559300, -8.0031472000, -0.1167073600) A2 = ( 9.9535559300, 8.0031472000, -0.1167073500) A3 = ( -0.9317452200, 0.0000000000, 9.5768248000) 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 : 1524.0348 direct lattice vectors reciprocal lattice vectors 19.907111860 0.000000000 -0.233414710 0.050290674 -0.062475422 0.004892863 9.953555930 8.003147200 -0.116707350 0.000000000 0.124950844 0.000000000 -0.931745220 0.000000000 9.576824800 0.001225728 -0.000000000 0.104537995 length of vectors 19.908480229 12.772519773 9.622043567 0.080350920 0.124950844 0.104545181 position of ions in fractional coordinates (direct lattice) 0.695451730 0.000000000 0.420963490 0.304548270 0.000000000 0.579036510 0.189938990 0.000000000 0.928493790 0.810061010 0.000000000 0.071506210 0.887727460 0.615423580 0.841143060 0.496848960 0.615423580 0.158856940 0.112272540 0.384576420 0.158856940 0.503151040 0.384576420 0.841143060 0.500000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.500000000 0.750963840 0.501612230 0.247212840 0.747423930 0.501612230 0.752787160 0.249036160 0.498387770 0.752787160 0.252576070 0.498387770 0.247212840 0.767307290 0.657790960 0.517333050 0.574901760 0.657790960 0.482666950 0.232692710 0.342209040 0.482666950 0.425098240 0.342209040 0.517333050 0.730626260 0.343917800 0.988775660 0.925455940 0.343917800 0.011224340 0.269373740 0.656082200 0.011224340 0.074544060 0.656082200 0.988775660 0.209441240 0.000000000 0.269818890 0.790558760 0.000000000 0.730181110 0.140146760 0.000000000 0.602865960 0.859853240 0.000000000 0.397134040 0.796317900 0.775772780 0.134724640 0.427909320 0.775772780 0.865275360 0.203682100 0.224227220 0.865275360 0.572090680 0.224227220 0.134724640 0.828456940 0.483201170 0.919704630 0.688341880 0.483201170 0.080295370 0.171543060 0.516798830 0.080295370 0.311658120 0.516798830 0.919704630 0.812009700 0.519257470 0.423420570 0.668732830 0.519257470 0.576579430 0.187990300 0.480742530 0.576579430 0.331267170 0.480742530 0.423420570 0.755867970 0.634812240 0.656895090 0.609319790 0.634812240 0.343104910 0.244132030 0.365187760 0.343104910 0.390680210 0.365187760 0.656895090 0.660193590 0.821746590 0.454854310 0.518059810 0.821746590 0.545145690 0.339806410 0.178253410 0.545145690 0.481940190 0.178253410 0.454854310 0.977580000 0.181465990 0.950243530 0.840954010 0.181465990 0.049756470 0.022420000 0.818534010 0.049756470 0.159045990 0.818534010 0.950243530 0.892647730 0.369108310 0.154531070 0.738243960 0.369108310 0.845468930 0.107352270 0.630891690 0.845468930 0.261756040 0.630891690 0.154531070 0.838093110 0.666825270 0.530594900 0.495081620 0.666825270 0.469405100 0.161906890 0.333174730 0.469405100 0.504918380 0.333174730 0.530594900 0.003398080 0.336034320 0.014871080 0.660567600 0.336034320 0.985128920 0.996601920 0.663965680 0.985128920 0.339432400 0.663965680 0.014871080 0.047984180 0.000000000 0.202222400 0.952015820 0.000000000 0.797777600 0.536009520 0.000000000 0.705618560 0.463990480 0.000000000 0.294381440 0.042532740 0.340044290 0.642017640 0.617422970 0.340044290 0.357982360 0.957467260 0.659955710 0.357982360 0.382577030 0.659955710 0.642017640 0.670866500 0.728817300 0.177957240 0.600316200 0.728817300 0.822042760 0.329133500 0.271182700 0.822042760 0.399683800 0.271182700 0.177957240 0.890807000 0.273133040 0.674690490 0.836059960 0.273133040 0.325309510 0.109193000 0.726866960 0.325309510 0.163940040 0.726866960 0.674690490 0.009693040 0.375168110 0.336708900 0.615138860 0.375168110 0.663291100 0.990306960 0.624831890 0.663291100 0.384861140 0.624831890 0.336708900 0.656237010 0.000000000 0.844066490 0.343762990 0.000000000 0.155933510 0.097589560 0.000000000 0.220384210 0.902410440 0.000000000 0.779615790 0.031233710 0.000000000 0.293370370 0.968766290 0.000000000 0.706629630 0.583955040 0.000000000 0.748879860 0.416044960 0.000000000 0.251120140 0.509794470 0.000000000 0.785081860 0.490205530 0.000000000 0.214918140 0.095698640 0.302430730 0.720098440 0.601870630 0.302430730 0.279901560 0.904301360 0.697569270 0.279901560 0.398129370 0.697569270 0.720098440 0.064686570 0.239863780 0.615979890 0.695449650 0.239863780 0.384020110 0.935313430 0.760136220 0.384020110 0.304550350 0.760136220 0.615979890 0.716215520 0.722683100 0.133028900 0.561101400 0.722683100 0.866971100 0.283784480 0.277316900 0.866971100 0.438898600 0.277316900 0.133028900 0.657318310 0.784144570 0.268266020 0.558537120 0.784144570 0.731733980 0.342681690 0.215855430 0.731733980 0.441462880 0.215855430 0.268266020 0.926103610 0.262709610 0.601717830 0.811186770 0.262709610 0.398282170 0.073896390 0.737290390 0.398282170 0.188813230 0.737290390 0.601717830 0.942777780 0.211383610 0.757017010 0.845838610 0.211383610 0.242982990 0.057222220 0.788616390 0.242982990 0.154161390 0.788616390 0.757017010 0.074446670 0.252399960 0.327604950 0.673153370 0.252399960 0.672395050 0.925553330 0.747600040 0.672395050 0.326846630 0.747600040 0.327604950 0.951404230 0.402749150 0.286574350 0.645846620 0.402749150 0.713425650 0.048595770 0.597250850 0.713425650 0.354153380 0.597250850 0.286574350 0.702421560 0.000000000 0.814261460 0.297578440 0.000000000 0.185738540 0.659859640 0.000000000 0.946551100 0.340140360 0.000000000 0.053448900 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) 0.025145337 -0.031237711 0.002446432 0.500000000 0.000000000 0.000000000 0.000000000 0.062475422 0.000000000 0.000000000 0.500000000 0.000000000 0.000612864 -0.000000000 0.052268998 0.000000000 0.000000000 0.500000000 Length of vectors 0.040175460 0.062475422 0.052272591 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 0.025145 -0.031238 0.002446 2.000000 0.000000 0.062475 0.000000 1.000000 0.000613 -0.000000 0.052269 1.000000 0.025758 -0.031238 0.054715 2.000000 0.000613 0.062475 0.052269 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= 51913 dimension x,y,z NGX = 180 NGY = 112 NGZ = 84 dimension x,y,z NGXF= 360 NGYF= 224 NGZF= 168 support grid NGXF= 360 NGYF= 224 NGZF= 168 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 15.03, 14.58, 14.51 a.u. NGXF,Y,Z is equivalent to a cutoff of 30.06, 29.16, 29.03 a.u. SYSTEM = kainite_222_700_D2_0.02_e5 POSCAR = kainite_222_700_D2_0.02_e5 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 = 700.0 eV 51.45 Ry 7.17 a.u. 42.95 27.55 20.76*2*pi/ulx,y,z ENINI = 700.0 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= -0.906E-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. = 11.72 79.11 Fermi-wavevector in a.u.,A,eV,Ry = 1.172571 2.215838 18.706965 1.374923 Thomas-Fermi vector in A = 2.308998 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 : 700.00 volume of cell : 1524.03 direct lattice vectors reciprocal lattice vectors 19.907111860 0.000000000 -0.233414710 0.050290674 -0.062475422 0.004892863 9.953555930 8.003147200 -0.116707350 0.000000000 0.124950844 0.000000000 -0.931745220 0.000000000 9.576824800 0.001225728 -0.000000000 0.104537995 length of vectors 19.908480229 12.772519773 9.622043567 0.080350920 0.124950844 0.104545181 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02514534 -0.03123771 0.00244643 0.250 0.00000000 0.06247542 0.00000000 0.125 0.00061286 -0.00000000 0.05226900 0.125 0.02575820 -0.03123771 0.05471543 0.250 0.00061286 0.06247542 0.05226900 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) 0.69545173 0.00000000 0.42096349 0.30454827 0.00000000 0.57903651 0.18993899 0.00000000 0.92849379 0.81006101 0.00000000 0.07150621 0.88772746 0.61542358 0.84114306 0.49684896 0.61542358 0.15885694 0.11227254 0.38457642 0.15885694 0.50315104 0.38457642 0.84114306 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75096384 0.50161223 0.24721284 0.74742393 0.50161223 0.75278716 0.24903616 0.49838777 0.75278716 0.25257607 0.49838777 0.24721284 0.76730729 0.65779096 0.51733305 0.57490176 0.65779096 0.48266695 0.23269271 0.34220904 0.48266695 0.42509824 0.34220904 0.51733305 0.73062626 0.34391780 0.98877566 0.92545594 0.34391780 0.01122434 0.26937374 0.65608220 0.01122434 0.07454406 0.65608220 0.98877566 0.20944124 0.00000000 0.26981889 0.79055876 0.00000000 0.73018111 0.14014676 0.00000000 0.60286596 0.85985324 0.00000000 0.39713404 0.79631790 0.77577278 0.13472464 0.42790932 0.77577278 0.86527536 0.20368210 0.22422722 0.86527536 0.57209068 0.22422722 0.13472464 0.82845694 0.48320117 0.91970463 0.68834188 0.48320117 0.08029537 0.17154306 0.51679883 0.08029537 0.31165812 0.51679883 0.91970463 0.81200970 0.51925747 0.42342057 0.66873283 0.51925747 0.57657943 0.18799030 0.48074253 0.57657943 0.33126717 0.48074253 0.42342057 0.75586797 0.63481224 0.65689509 0.60931979 0.63481224 0.34310491 0.24413203 0.36518776 0.34310491 0.39068021 0.36518776 0.65689509 0.66019359 0.82174659 0.45485431 0.51805981 0.82174659 0.54514569 0.33980641 0.17825341 0.54514569 0.48194019 0.17825341 0.45485431 0.97758000 0.18146599 0.95024353 0.84095401 0.18146599 0.04975647 0.02242000 0.81853401 0.04975647 0.15904599 0.81853401 0.95024353 0.89264773 0.36910831 0.15453107 0.73824396 0.36910831 0.84546893 0.10735227 0.63089169 0.84546893 0.26175604 0.63089169 0.15453107 0.83809311 0.66682527 0.53059490 0.49508162 0.66682527 0.46940510 0.16190689 0.33317473 0.46940510 0.50491838 0.33317473 0.53059490 0.00339808 0.33603432 0.01487108 0.66056760 0.33603432 0.98512892 0.99660192 0.66396568 0.98512892 0.33943240 0.66396568 0.01487108 0.04798418 0.00000000 0.20222240 0.95201582 0.00000000 0.79777760 0.53600952 0.00000000 0.70561856 0.46399048 0.00000000 0.29438144 0.04253274 0.34004429 0.64201764 0.61742297 0.34004429 0.35798236 0.95746726 0.65995571 0.35798236 0.38257703 0.65995571 0.64201764 0.67086650 0.72881730 0.17795724 0.60031620 0.72881730 0.82204276 0.32913350 0.27118270 0.82204276 0.39968380 0.27118270 0.17795724 0.89080700 0.27313304 0.67469049 0.83605996 0.27313304 0.32530951 0.10919300 0.72686696 0.32530951 0.16394004 0.72686696 0.67469049 0.00969304 0.37516811 0.33670890 0.61513886 0.37516811 0.66329110 0.99030696 0.62483189 0.66329110 0.38486114 0.62483189 0.33670890 0.65623701 0.00000000 0.84406649 0.34376299 0.00000000 0.15593351 0.09758956 0.00000000 0.22038421 0.90241044 0.00000000 0.77961579 0.03123371 0.00000000 0.29337037 0.96876629 0.00000000 0.70662963 0.58395504 0.00000000 0.74887986 0.41604496 0.00000000 0.25112014 0.50979447 0.00000000 0.78508186 0.49020553 0.00000000 0.21491814 0.09569864 0.30243073 0.72009844 0.60187063 0.30243073 0.27990156 0.90430136 0.69756927 0.27990156 0.39812937 0.69756927 0.72009844 0.06468657 0.23986378 0.61597989 0.69544965 0.23986378 0.38402011 0.93531343 0.76013622 0.38402011 0.30455035 0.76013622 0.61597989 0.71621552 0.72268310 0.13302890 0.56110140 0.72268310 0.86697110 0.28378448 0.27731690 0.86697110 0.43889860 0.27731690 0.13302890 0.65731831 0.78414457 0.26826602 0.55853712 0.78414457 0.73173398 0.34268169 0.21585543 0.73173398 0.44146288 0.21585543 0.26826602 0.92610361 0.26270961 0.60171783 0.81118677 0.26270961 0.39828217 0.07389639 0.73729039 0.39828217 0.18881323 0.73729039 0.60171783 0.94277778 0.21138361 0.75701701 0.84583861 0.21138361 0.24298299 0.05722222 0.78861639 0.24298299 0.15416139 0.78861639 0.75701701 0.07444667 0.25239996 0.32760495 0.67315337 0.25239996 0.67239505 0.92555333 0.74760004 0.67239505 0.32684663 0.74760004 0.32760495 0.95140423 0.40274915 0.28657435 0.64584662 0.40274915 0.71342565 0.04859577 0.59725085 0.71342565 0.35415338 0.59725085 0.28657435 0.70242156 0.00000000 0.81426146 0.29757844 0.00000000 0.18573854 0.65985964 0.00000000 0.94655110 0.34014036 0.00000000 0.05344890 position of ions in cartesian coordinates (Angst): 13.45220466 0.00000000 3.86916493 5.52316198 0.00000000 5.47424516 2.91601707 0.00000000 8.84768780 16.05934957 0.00000000 0.49572229 23.01401185 4.92532550 7.77644661 15.86846665 4.92532550 1.33354877 5.91491072 3.07782170 1.45025613 13.06045592 3.07782170 7.89315397 9.48768332 0.00000000 4.67170505 0.00000000 0.00000000 0.00000000 4.51090536 4.00157360 4.73005873 14.46446129 4.00157360 4.61335137 19.71200717 4.01447651 2.13368622 19.17047133 4.01447651 6.97630917 9.21691540 3.98867069 7.09301652 9.75845124 3.98867069 2.25039357 21.34020857 5.26439788 4.69853813 17.54227013 5.26439788 4.41145725 7.58871400 2.73874932 4.52816461 11.38665244 2.73874932 4.81524549 17.04657675 2.75242478 9.25865461 21.83590175 2.75242478 -0.14865923 11.88234582 5.25072242 -0.03195187 7.09302082 5.25072242 9.37536197 3.91796773 0.00000000 2.53512157 15.05739891 0.00000000 6.80828852 2.22819975 0.00000000 5.74082936 16.74716689 0.00000000 3.60258073 23.44855823 6.20862375 1.01382358 15.43392027 6.20862375 8.09617181 5.48036434 1.79452345 8.21287916 13.49500230 1.79452345 1.13053093 20.44482445 3.86713009 8.55808294 18.43765385 3.86713009 0.55191244 8.48409812 4.13601711 0.66861980 10.49126872 4.13601711 8.67479030 20.93870611 4.15569397 3.80488844 17.94377239 4.15569397 5.30510694 7.99021646 3.84745323 5.42181430 10.98515018 3.84745323 3.92159580 20.75372851 5.08049580 6.04045123 18.12874999 5.08049580 3.06954415 8.17519406 2.92265140 3.18625151 10.80017258 2.92265140 6.15715859 20.89803996 6.57655892 4.10605727 17.98443834 6.57655892 5.00393812 8.03088261 1.42658828 5.12064547 10.94448423 1.42658828 4.22276462 20.38164143 1.45229903 8.85095584 18.50083707 1.45229903 0.25903954 8.54728114 6.55084817 0.37574690 10.42808550 6.55084817 8.96766320 21.29999483 2.95402814 1.22848222 17.58248367 2.95402814 7.88151316 7.62892774 5.04911906 7.99822052 11.34643890 5.04911906 1.34518958 22.82691665 5.33670079 4.80796773 16.05556185 5.33670079 4.30202766 6.10200592 2.66644641 4.41873501 12.87336072 2.66644641 4.92467508 3.39852630 2.68933213 0.10240689 15.57684034 2.68933213 9.24100320 25.53039627 5.31381507 9.12429585 13.35208223 5.31381507 -0.01430046 0.76680668 0.00000000 1.92544828 18.20855996 0.00000000 7.41796181 10.01294475 0.00000000 6.63247282 8.96242189 0.00000000 2.71093727 3.63315700 2.72142451 6.09887702 15.34220964 2.72142451 3.24453307 25.29576557 5.28172269 3.12782572 13.58671293 5.28172269 5.98216967 20.44352741 5.83283213 1.46261686 18.43895109 5.83283213 7.64737852 8.48539516 2.17031507 7.76408588 10.48997148 2.17031507 1.57932422 19.82339995 2.18592392 6.22158853 19.05907855 2.18592392 2.88840686 9.10552262 5.81722328 3.00511421 9.86984402 5.81722328 6.33829588 3.61349029 3.00252561 3.17855477 15.36187655 3.00252561 6.16485532 25.31543228 5.00062159 6.04814797 13.56704602 5.00062159 3.06184742 12.27732865 0.00000000 7.93030152 6.69803799 0.00000000 1.41310857 1.73738435 0.00000000 2.08780213 17.23798229 0.00000000 7.25560796 0.34842652 0.00000000 2.80226623 18.62694012 0.00000000 6.54114386 10.92709307 0.00000000 7.03558752 8.04827357 0.00000000 2.30782257 9.41703927 0.00000000 7.39959790 9.55832737 0.00000000 1.94381219 4.24439644 2.42039765 6.83862324 14.73097020 2.42039765 2.50478685 24.68452613 5.58274955 2.38807950 14.19795237 5.58274955 6.72191589 3.10128402 1.91966514 5.85603882 15.87408262 1.91966514 3.48737127 25.82763855 6.08348206 3.37066392 13.05483995 6.08348206 5.73933147 21.32710009 5.78373923 1.02247680 17.55537881 5.78373923 8.08751858 7.60182248 2.21940797 8.20422594 11.37354376 2.21940797 1.13918416 20.64038038 6.27562442 2.32419348 18.24209812 6.27562442 6.78580191 8.28854219 1.72752278 6.90250926 10.68682445 1.72752278 2.44090083 20.49029524 2.10250368 5.51571989 18.39218306 2.10250368 3.59427550 8.43862733 5.90064352 3.71098285 10.53673951 5.90064352 5.63242724 20.16665433 1.69173415 7.00509105 18.71582417 1.69173415 2.10490433 8.76226824 6.31141305 2.22161169 10.21309840 6.31141305 7.12179841 3.68905096 2.01999403 3.09058133 15.28631568 2.01999403 6.25282876 25.23987161 5.98315317 6.13612141 13.64260689 5.98315317 2.97387398 22.68148234 3.22326073 2.47539681 16.20099616 3.22326073 6.63459857 6.24744023 4.77988647 6.75130593 12.72792641 4.77988647 2.59210417 13.22450034 0.00000000 7.63408382 5.75086630 0.00000000 1.70932627 12.25395520 0.00000000 8.91093310 6.72141144 0.00000000 0.43247699 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 64089 k-point 2 : 0.5000 0.0000-0.0000 plane waves: 64066 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 64120 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 64132 k-point 5 : 0.5000-0.0000 0.5000 plane waves: 64098 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 64042 maximum and minimum number of plane-waves per node : 64132 64042 maximum number of plane-waves: 64132 maximum index in each direction: IXMAX= 42 IYMAX= 27 IZMAX= 20 IXMIN= -43 IYMIN= -28 IZMIN= -21 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 180 NGY is ok and might be reduce to 112 NGZ is ok and might be reduce to 84 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 603686. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 373667. kBytes fftplans : 21979. kBytes grid : 108186. kBytes one-center: 1054. kBytes wavefun : 68800. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 85 NGY = 55 NGZ = 41 (NGX =360 NGY =224 NGZ =168) gives a total of 191675 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 2142 (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) : 0.4802714E+04 (-0.3314704E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -13313.70538423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.11975475 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.01796897 eigenvalues EBANDS = -361.04748894 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4802.71449392 eV energy without entropy = 4802.73246289 energy(sigma->0) = 4802.72347840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5116599E+04 (-0.4989810E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -13313.70538423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.11975475 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5477.66465882 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -313.88470699 eV energy without entropy = -313.88470699 energy(sigma->0) = -313.88470699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) :-0.4288509E+03 (-0.4270393E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -13313.70538423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.11975475 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5906.51560314 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -742.73565131 eV energy without entropy = -742.73565131 energy(sigma->0) = -742.73565131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) :-0.1077679E+02 (-0.1074287E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -13313.70538423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.11975475 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5917.29239784 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -753.51244600 eV energy without entropy = -753.51244600 energy(sigma->0) = -753.51244600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.5172399E+00 (-0.5170185E+00) number of electron 560.0000035 magnetization augmentation part 42.6112627 magnetization Broyden mixing: rms(total) = 0.12643E+02 rms(broyden)= 0.12643E+02 rms(prec ) = 0.13171E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -13313.70538423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.11975475 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5917.80963775 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -754.02968592 eV energy without entropy = -754.02968592 energy(sigma->0) = -754.02968592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7698904E+02 (-0.3229383E+02) number of electron 560.0000030 magnetization augmentation part 35.2259221 magnetization Broyden mixing: rms(total) = 0.67866E+01 rms(broyden)= 0.67865E+01 rms(prec ) = 0.68345E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6348 1.6348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -14152.47507420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1843.26352943 PAW double counting = 41196.55986666 -40836.80682101 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5038.59293638 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.04064999 eV energy without entropy = -677.04064999 energy(sigma->0) = -677.04064999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3381406E+00 (-0.2089525E+01) number of electron 560.0000030 magnetization augmentation part 34.9484998 magnetization Broyden mixing: rms(total) = 0.16323E+01 rms(broyden)= 0.16323E+01 rms(prec ) = 0.16720E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 1.1016 1.8373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -14305.36852468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.70120632 PAW double counting = 57967.40374413 -57609.69451255 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4895.43148933 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.37879060 eV energy without entropy = -677.37879060 energy(sigma->0) = -677.37879060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.8763211E-01 (-0.1168284E+00) number of electron 560.0000030 magnetization augmentation part 35.1867831 magnetization Broyden mixing: rms(total) = 0.37684E+00 rms(broyden)= 0.37684E+00 rms(prec ) = 0.40871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5069 1.0641 1.3055 2.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -14329.55855320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1856.82840466 PAW double counting = 62703.26182200 -62346.64368693 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4872.18993052 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.29115849 eV energy without entropy = -677.29115849 energy(sigma->0) = -677.29115849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3413031E-01 (-0.1683522E-01) number of electron 560.0000030 magnetization augmentation part 35.1053372 magnetization Broyden mixing: rms(total) = 0.99162E-01 rms(broyden)= 0.99162E-01 rms(prec ) = 0.11723E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 2.3412 1.0741 1.0741 1.7431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -14364.20724929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.40645971 PAW double counting = 64058.37906732 -63702.57440933 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4839.33994271 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.32528880 eV energy without entropy = -677.32528880 energy(sigma->0) = -677.32528880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) :-0.1816612E-01 (-0.4061800E-02) number of electron 560.0000030 magnetization augmentation part 35.0826290 magnetization Broyden mixing: rms(total) = 0.48322E-01 rms(broyden)= 0.48321E-01 rms(prec ) = 0.56506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4912 2.1531 2.1531 0.9195 1.1151 1.1151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -14375.03375276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.14360980 PAW double counting = 64182.58838285 -63826.82702400 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4829.22545631 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.34345492 eV energy without entropy = -677.34345492 energy(sigma->0) = -677.34345492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2859437E-02 (-0.7474748E-03) number of electron 560.0000030 magnetization augmentation part 35.0918547 magnetization Broyden mixing: rms(total) = 0.20166E-01 rms(broyden)= 0.20166E-01 rms(prec ) = 0.27236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5633 2.5181 2.2996 1.3251 1.0597 1.0887 1.0887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -14376.93227229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.22126102 PAW double counting = 64056.22502422 -63700.37405191 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4827.49706091 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.34631436 eV energy without entropy = -677.34631436 energy(sigma->0) = -677.34631436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.7110016E-03 (-0.2967422E-03) number of electron 560.0000030 magnetization augmentation part 35.0914392 magnetization Broyden mixing: rms(total) = 0.81888E-02 rms(broyden)= 0.81886E-02 rms(prec ) = 0.12018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5638 2.7509 2.4017 1.6650 1.0392 1.0392 1.0254 1.0254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -14380.16937564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.40159951 PAW double counting = 64052.99786402 -63697.11127065 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4824.47662810 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.34702536 eV energy without entropy = -677.34702536 energy(sigma->0) = -677.34702536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2990775E-05 (-0.1026239E-03) number of electron 560.0000030 magnetization augmentation part 35.0927948 magnetization Broyden mixing: rms(total) = 0.53922E-02 rms(broyden)= 0.53921E-02 rms(prec ) = 0.69335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5587 3.0144 2.4077 1.8163 1.0916 1.0916 0.9150 1.0665 1.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -14381.07957000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.43065317 PAW double counting = 64053.12967950 -63697.21965666 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4823.61891390 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.34702237 eV energy without entropy = -677.34702237 energy(sigma->0) = -677.34702237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2072200E-04 (-0.2944883E-04) number of electron 560.0000030 magnetization augmentation part 35.0925551 magnetization Broyden mixing: rms(total) = 0.26966E-02 rms(broyden)= 0.26965E-02 rms(prec ) = 0.35771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5932 3.1663 2.4548 2.1158 1.3431 0.9694 1.1212 1.1212 1.0234 1.0234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -14381.45916415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.43899501 PAW double counting = 64060.35494175 -63704.44505207 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4823.24750770 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.34700165 eV energy without entropy = -677.34700165 energy(sigma->0) = -677.34700165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.1288762E-04 (-0.6492455E-05) number of electron 560.0000030 magnetization augmentation part 35.0917662 magnetization Broyden mixing: rms(total) = 0.12196E-02 rms(broyden)= 0.12195E-02 rms(prec ) = 0.15869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6052 3.6371 2.5032 2.3145 1.5770 1.0622 1.0622 1.0412 1.0412 0.9068 0.9068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -14381.60161559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.43952547 PAW double counting = 64066.33804277 -63710.43555554 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4823.09817138 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.34698876 eV energy without entropy = -677.34698876 energy(sigma->0) = -677.34698876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2012639E-05 (-0.1756577E-05) number of electron 560.0000030 magnetization augmentation part 35.0917662 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -14381.63253035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.43792463 PAW double counting = 64065.34678737 -63709.44857123 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4823.06138269 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.34698675 eV energy without entropy = -677.34698675 energy(sigma->0) = -677.34698675 -------------------------------------------------------------------------------------------------------- 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 -35.5057 2 -35.5057 3 -35.1485 4 -35.1485 5 -35.0428 6 -35.0428 7 -35.0428 8 -35.0428 9 -39.0931 10 -39.1758 11 -39.0438 12 -39.0438 13 -39.0337 14 -39.0337 15 -39.0337 16 -39.0337 17 -95.1222 18 -95.1222 19 -95.1222 20 -95.1222 21 -94.8561 22 -94.8561 23 -94.8561 24 -94.8561 25 -93.8702 26 -93.8702 27 -93.3560 28 -93.3560 29 -93.2256 30 -93.2256 31 -93.2256 32 -93.2256 33 -74.4202 34 -74.4202 35 -74.4202 36 -74.4202 37 -74.6183 38 -74.6183 39 -74.6183 40 -74.6183 41 -74.6098 42 -74.6098 43 -74.6098 44 -74.6098 45 -74.7996 46 -74.7996 47 -74.7996 48 -74.7996 49 -74.6024 50 -74.6024 51 -74.6024 52 -74.6024 53 -74.5085 54 -74.5085 55 -74.5085 56 -74.5085 57 -74.6951 58 -74.6951 59 -74.6951 60 -74.6951 61 -74.1803 62 -74.1803 63 -74.1803 64 -74.1803 65 -75.1922 66 -75.1922 67 -74.8601 68 -74.8601 69 -75.0877 70 -75.0877 71 -75.0877 72 -75.0877 73 -74.8712 74 -74.8713 75 -74.8712 76 -74.8713 77 -75.2745 78 -75.2745 79 -75.2745 80 -75.2745 81 -75.1342 82 -75.1342 83 -75.1342 84 -75.1342 85 -75.0483 86 -75.0483 87 -38.7050 88 -38.7050 89 -39.0945 90 -39.0945 91 -38.0179 92 -38.0179 93 -38.9455 94 -38.9455 95 -38.2486 96 -38.2486 97 -38.2486 98 -38.2486 99 -38.5558 100 -38.5558 101 -38.5558 102 -38.5558 103 -38.2815 104 -38.2815 105 -38.2815 106 -38.2815 107 -38.5032 108 -38.5032 109 -38.5032 110 -38.5032 111 -39.0418 112 -39.0418 113 -39.0418 114 -39.0418 115 -38.7175 116 -38.7175 117 -38.7175 118 -38.7175 119 -38.6290 120 -38.6290 121 -38.6290 122 -38.6290 123 -38.4860 124 -38.4861 125 -38.4860 126 -38.4861 127 -38.5635 128 -38.5635 129 -38.7210 130 -38.7210 E-fermi : -0.2128 XC(G=0): -8.5441 alpha+bet : -7.7303 Fermi energy: -0.2127753326 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2226 2.00000 2 -28.2226 2.00000 3 -27.8824 2.00000 4 -27.8824 2.00000 5 -27.7723 2.00000 6 -27.7723 2.00000 7 -27.7662 2.00000 8 -27.7661 2.00000 9 -23.5495 2.00000 10 -23.5404 2.00000 11 -23.4848 2.00000 12 -23.4816 2.00000 13 -23.2572 2.00000 14 -23.2516 2.00000 15 -23.1964 2.00000 16 -23.1919 2.00000 17 -20.0574 2.00000 18 -20.0341 2.00000 19 -19.9834 2.00000 20 -19.9656 2.00000 21 -19.9233 2.00000 22 -19.8983 2.00000 23 -19.8962 2.00000 24 -19.8952 2.00000 25 -19.8249 2.00000 26 -19.8116 2.00000 27 -19.8087 2.00000 28 -19.8040 2.00000 29 -19.7018 2.00000 30 -19.6977 2.00000 31 -19.6851 2.00000 32 -19.6823 2.00000 33 -19.6735 2.00000 34 -19.6546 2.00000 35 -19.6510 2.00000 36 -19.6435 2.00000 37 -19.4084 2.00000 38 -19.3616 2.00000 39 -19.3600 2.00000 40 -19.3509 2.00000 41 -19.3122 2.00000 42 -19.3112 2.00000 43 -19.3004 2.00000 44 -19.2950 2.00000 45 -19.2754 2.00000 46 -19.2733 2.00000 47 -19.2169 2.00000 48 -19.2099 2.00000 49 -19.1915 2.00000 50 -19.1475 2.00000 51 -19.1037 2.00000 52 -19.0816 2.00000 53 -19.0773 2.00000 54 -19.0678 2.00000 55 -19.0205 2.00000 56 -19.0199 2.00000 57 -19.0175 2.00000 58 -19.0041 2.00000 59 -18.9659 2.00000 60 -18.9431 2.00000 61 -18.9071 2.00000 62 -18.8813 2.00000 63 -13.5249 2.00000 64 -13.5235 2.00000 65 -12.9819 2.00000 66 -12.9755 2.00000 67 -12.9338 2.00000 68 -12.9306 2.00000 69 -12.8423 2.00000 70 -12.8390 2.00000 71 -11.7258 2.00000 72 -11.7257 2.00000 73 -11.7231 2.00000 74 -11.7214 2.00000 75 -11.6958 2.00000 76 -11.6957 2.00000 77 -11.4157 2.00000 78 -11.4125 2.00000 79 -11.3853 2.00000 80 -11.3819 2.00000 81 -11.3751 2.00000 82 -11.3747 2.00000 83 -11.3484 2.00000 84 -11.3414 2.00000 85 -11.3178 2.00000 86 -11.3131 2.00000 87 -11.2880 2.00000 88 -11.2844 2.00000 89 -11.2618 2.00000 90 -11.2583 2.00000 91 -11.2575 2.00000 92 -11.2569 2.00000 93 -11.2457 2.00000 94 -11.2444 2.00000 95 -9.5921 2.00000 96 -9.4222 2.00000 97 -9.3893 2.00000 98 -9.2480 2.00000 99 -9.2189 2.00000 100 -9.0098 2.00000 101 -9.0016 2.00000 102 -8.8487 2.00000 103 -8.1103 2.00000 104 -7.9832 2.00000 105 -7.8973 2.00000 106 -7.8546 2.00000 107 -7.8403 2.00000 108 -7.8207 2.00000 109 -7.7699 2.00000 110 -7.7628 2.00000 111 -7.7317 2.00000 112 -7.6538 2.00000 113 -7.6433 2.00000 114 -7.6172 2.00000 115 -7.5924 2.00000 116 -7.5653 2.00000 117 -7.5453 2.00000 118 -7.5167 2.00000 119 -7.4702 2.00000 120 -7.4643 2.00000 121 -7.4123 2.00000 122 -7.3349 2.00000 123 -7.3197 2.00000 124 -7.2054 2.00000 125 -7.1292 2.00000 126 -7.1224 2.00000 127 -7.0926 2.00000 128 -7.0230 2.00000 129 -6.9128 2.00000 130 -6.8801 2.00000 131 -6.7806 2.00000 132 -6.7715 2.00000 133 -6.7344 2.00000 134 -6.7205 2.00000 135 -6.6767 2.00000 136 -6.6282 2.00000 137 -6.5316 2.00000 138 -6.5143 2.00000 139 -6.5035 2.00000 140 -6.3897 2.00000 141 -6.3777 2.00000 142 -6.3663 2.00000 143 -6.2407 2.00000 144 -6.2332 2.00000 145 -6.0886 2.00000 146 -6.0867 2.00000 147 -5.8967 2.00000 148 -5.8574 2.00000 149 -5.4944 2.00000 150 -5.4564 2.00000 151 -5.3195 2.00000 152 -5.2988 2.00000 153 -5.0920 2.00000 154 -5.0540 2.00000 155 -5.0342 2.00000 156 -4.9739 2.00000 157 -4.9735 2.00000 158 -4.8108 2.00000 159 -4.7022 2.00000 160 -4.6829 2.00000 161 -4.6794 2.00000 162 -4.5859 2.00000 163 -4.5578 2.00000 164 -4.5124 2.00000 165 -4.4853 2.00000 166 -4.4524 2.00000 167 -4.3016 2.00000 168 -4.2873 2.00000 169 -3.9306 2.00000 170 -3.8555 2.00000 171 -3.8267 2.00000 172 -3.7797 2.00000 173 -3.7511 2.00000 174 -3.7271 2.00000 175 -3.6500 2.00000 176 -3.6186 2.00000 177 -3.6065 2.00000 178 -3.5799 2.00000 179 -3.5394 2.00000 180 -3.4887 2.00000 181 -3.4011 2.00000 182 -3.3993 2.00000 183 -3.3940 2.00000 184 -3.3728 2.00000 185 -3.3326 2.00000 186 -3.3170 2.00000 187 -3.2900 2.00000 188 -3.2594 2.00000 189 -3.2577 2.00000 190 -3.2327 2.00000 191 -3.1734 2.00000 192 -3.1289 2.00000 193 -3.1068 2.00000 194 -3.0837 2.00000 195 -3.0530 2.00000 196 -2.9772 2.00000 197 -2.9761 2.00000 198 -2.9568 2.00000 199 -2.9446 2.00000 200 -2.8900 2.00000 201 -2.8769 2.00000 202 -2.7986 2.00000 203 -2.7431 2.00000 204 -2.7333 2.00000 205 -2.7219 2.00000 206 -2.6961 2.00000 207 -2.6749 2.00000 208 -2.6554 2.00000 209 -2.5463 2.00000 210 -2.5293 2.00000 211 -2.4340 2.00000 212 -2.4045 2.00000 213 -2.3876 2.00000 214 -2.3868 2.00000 215 -2.3103 2.00000 216 -2.2983 2.00000 217 -2.2861 2.00000 218 -2.2411 2.00000 219 -2.1994 2.00000 220 -2.1440 2.00000 221 -2.0852 2.00000 222 -2.0832 2.00000 223 -2.0624 2.00000 224 -1.9398 2.00000 225 -1.9342 2.00000 226 -1.9213 2.00000 227 -1.9117 2.00000 228 -1.8882 2.00000 229 -1.6962 2.00000 230 -1.6925 2.00000 231 -1.6767 2.00000 232 -1.6636 2.00000 233 -1.6285 2.00000 234 -1.6250 2.00000 235 -1.5455 2.00000 236 -1.5190 2.00000 237 -1.4302 2.00000 238 -1.4195 2.00000 239 -1.4095 2.00000 240 -1.3448 2.00000 241 -1.3105 2.00000 242 -1.3103 2.00000 243 -1.3076 2.00000 244 -1.3005 2.00000 245 -1.2765 2.00000 246 -1.2303 2.00000 247 -1.2241 2.00000 248 -1.2020 2.00000 249 -1.2005 2.00000 250 -1.1676 2.00000 251 -1.1437 2.00000 252 -1.1163 2.00000 253 -1.1073 2.00000 254 -1.0798 2.00000 255 -1.0784 2.00000 256 -1.0658 2.00000 257 -1.0434 2.00000 258 -1.0380 2.00000 259 -1.0320 2.00000 260 -1.0179 2.00000 261 -0.9926 2.00000 262 -0.9838 2.00000 263 -0.9756 2.00000 264 -0.9752 2.00000 265 -0.9721 2.00000 266 -0.9617 2.00000 267 -0.9058 2.00000 268 -0.8915 2.00000 269 -0.8718 2.00000 270 -0.8554 2.00000 271 -0.8124 2.00000 272 -0.8090 2.00000 273 -0.8059 2.00000 274 -0.7890 2.00000 275 -0.7137 2.00000 276 -0.7103 2.00000 277 -0.7001 2.00000 278 -0.6889 2.00000 279 -0.4939 2.00000 280 -0.4838 2.00000 281 4.4716 0.00000 282 5.6060 0.00000 283 5.7888 0.00000 284 6.1140 0.00000 285 6.2218 0.00000 286 6.3782 0.00000 287 6.4395 0.00000 288 6.4864 0.00000 289 6.6340 0.00000 290 6.7305 0.00000 291 6.8281 0.00000 292 6.9236 0.00000 293 6.9787 0.00000 294 7.0197 0.00000 295 7.1577 0.00000 296 7.1578 0.00000 297 7.1607 0.00000 298 7.2655 0.00000 299 7.3683 0.00000 300 7.4653 0.00000 301 7.4970 0.00000 302 7.5153 0.00000 303 7.5869 0.00000 304 7.5922 0.00000 305 7.5933 0.00000 306 7.6034 0.00000 307 7.6292 0.00000 308 7.7338 0.00000 309 7.7434 0.00000 310 7.7980 0.00000 311 7.8274 0.00000 312 7.8362 0.00000 313 7.8699 0.00000 314 7.9498 0.00000 315 7.9547 0.00000 316 7.9633 0.00000 317 7.9924 0.00000 318 8.0004 0.00000 319 8.0247 0.00000 320 8.0652 0.00000 321 8.0854 0.00000 322 8.1004 0.00000 323 8.1478 0.00000 324 8.2210 0.00000 325 8.2637 0.00000 326 8.2666 0.00000 327 8.2769 0.00000 328 8.3187 0.00000 329 8.3805 0.00000 330 8.4217 0.00000 331 8.4565 0.00000 332 8.4891 0.00000 333 8.5122 0.00000 334 8.5236 0.00000 335 8.5285 0.00000 336 8.5620 0.00000 337 8.6035 0.00000 338 8.6145 0.00000 339 8.7032 0.00000 340 8.7176 0.00000 341 8.7393 0.00000 342 8.7504 0.00000 343 8.7819 0.00000 344 8.7992 0.00000 345 8.8058 0.00000 346 8.8635 0.00000 347 8.8964 0.00000 348 8.9353 0.00000 349 8.9486 0.00000 350 9.0447 0.00000 351 9.0774 0.00000 352 9.1342 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2226 2.00000 2 -28.2226 2.00000 3 -27.8824 2.00000 4 -27.8824 2.00000 5 -27.7723 2.00000 6 -27.7723 2.00000 7 -27.7662 2.00000 8 -27.7662 2.00000 9 -23.5487 2.00000 10 -23.5411 2.00000 11 -23.4855 2.00000 12 -23.4808 2.00000 13 -23.2576 2.00000 14 -23.2512 2.00000 15 -23.1960 2.00000 16 -23.1924 2.00000 17 -20.0572 2.00000 18 -20.0335 2.00000 19 -19.9838 2.00000 20 -19.9673 2.00000 21 -19.9195 2.00000 22 -19.9003 2.00000 23 -19.8957 2.00000 24 -19.8952 2.00000 25 -19.8261 2.00000 26 -19.8125 2.00000 27 -19.8074 2.00000 28 -19.8049 2.00000 29 -19.7003 2.00000 30 -19.6990 2.00000 31 -19.6884 2.00000 32 -19.6792 2.00000 33 -19.6718 2.00000 34 -19.6580 2.00000 35 -19.6472 2.00000 36 -19.6449 2.00000 37 -19.4064 2.00000 38 -19.3625 2.00000 39 -19.3614 2.00000 40 -19.3522 2.00000 41 -19.3165 2.00000 42 -19.3070 2.00000 43 -19.2980 2.00000 44 -19.2980 2.00000 45 -19.2755 2.00000 46 -19.2707 2.00000 47 -19.2236 2.00000 48 -19.2065 2.00000 49 -19.1835 2.00000 50 -19.1531 2.00000 51 -19.1025 2.00000 52 -19.0817 2.00000 53 -19.0770 2.00000 54 -19.0688 2.00000 55 -19.0208 2.00000 56 -19.0199 2.00000 57 -19.0177 2.00000 58 -19.0035 2.00000 59 -18.9659 2.00000 60 -18.9430 2.00000 61 -18.9071 2.00000 62 -18.8815 2.00000 63 -13.5242 2.00000 64 -13.5242 2.00000 65 -12.9791 2.00000 66 -12.9785 2.00000 67 -12.9324 2.00000 68 -12.9320 2.00000 69 -12.8407 2.00000 70 -12.8403 2.00000 71 -11.7260 2.00000 72 -11.7256 2.00000 73 -11.7226 2.00000 74 -11.7219 2.00000 75 -11.6958 2.00000 76 -11.6957 2.00000 77 -11.4143 2.00000 78 -11.4141 2.00000 79 -11.3847 2.00000 80 -11.3844 2.00000 81 -11.3742 2.00000 82 -11.3738 2.00000 83 -11.3452 2.00000 84 -11.3452 2.00000 85 -11.3152 2.00000 86 -11.3152 2.00000 87 -11.2861 2.00000 88 -11.2861 2.00000 89 -11.2606 2.00000 90 -11.2602 2.00000 91 -11.2572 2.00000 92 -11.2570 2.00000 93 -11.2450 2.00000 94 -11.2450 2.00000 95 -9.5794 2.00000 96 -9.4574 2.00000 97 -9.3730 2.00000 98 -9.2578 2.00000 99 -9.1786 2.00000 100 -9.0643 2.00000 101 -8.9647 2.00000 102 -8.8573 2.00000 103 -8.1014 2.00000 104 -7.9845 2.00000 105 -7.9367 2.00000 106 -7.8409 2.00000 107 -7.8244 2.00000 108 -7.8143 2.00000 109 -7.7689 2.00000 110 -7.7684 2.00000 111 -7.7064 2.00000 112 -7.7037 2.00000 113 -7.5983 2.00000 114 -7.5969 2.00000 115 -7.5900 2.00000 116 -7.5786 2.00000 117 -7.5439 2.00000 118 -7.5387 2.00000 119 -7.4696 2.00000 120 -7.4614 2.00000 121 -7.4003 2.00000 122 -7.3506 2.00000 123 -7.2784 2.00000 124 -7.2187 2.00000 125 -7.1636 2.00000 126 -7.1232 2.00000 127 -7.0963 2.00000 128 -7.0853 2.00000 129 -6.8619 2.00000 130 -6.8499 2.00000 131 -6.8128 2.00000 132 -6.7697 2.00000 133 -6.7238 2.00000 134 -6.6802 2.00000 135 -6.6790 2.00000 136 -6.6277 2.00000 137 -6.5679 2.00000 138 -6.5338 2.00000 139 -6.4816 2.00000 140 -6.3935 2.00000 141 -6.3755 2.00000 142 -6.3684 2.00000 143 -6.2369 2.00000 144 -6.2347 2.00000 145 -6.0952 2.00000 146 -6.0779 2.00000 147 -5.8885 2.00000 148 -5.8661 2.00000 149 -5.4821 2.00000 150 -5.4647 2.00000 151 -5.3391 2.00000 152 -5.2952 2.00000 153 -5.0768 2.00000 154 -5.0572 2.00000 155 -5.0368 2.00000 156 -4.9895 2.00000 157 -4.8981 2.00000 158 -4.8684 2.00000 159 -4.7057 2.00000 160 -4.7012 2.00000 161 -4.6128 2.00000 162 -4.5921 2.00000 163 -4.5544 2.00000 164 -4.5385 2.00000 165 -4.4815 2.00000 166 -4.4717 2.00000 167 -4.3095 2.00000 168 -4.2840 2.00000 169 -3.9406 2.00000 170 -3.8694 2.00000 171 -3.8067 2.00000 172 -3.7778 2.00000 173 -3.7478 2.00000 174 -3.7180 2.00000 175 -3.6714 2.00000 176 -3.6485 2.00000 177 -3.5829 2.00000 178 -3.5724 2.00000 179 -3.5396 2.00000 180 -3.5119 2.00000 181 -3.4043 2.00000 182 -3.3956 2.00000 183 -3.3755 2.00000 184 -3.3585 2.00000 185 -3.3149 2.00000 186 -3.3104 2.00000 187 -3.2951 2.00000 188 -3.2871 2.00000 189 -3.2465 2.00000 190 -3.2302 2.00000 191 -3.1835 2.00000 192 -3.1061 2.00000 193 -3.1011 2.00000 194 -3.0710 2.00000 195 -3.0487 2.00000 196 -3.0214 2.00000 197 -3.0113 2.00000 198 -2.9722 2.00000 199 -2.9233 2.00000 200 -2.8703 2.00000 201 -2.8340 2.00000 202 -2.8216 2.00000 203 -2.7303 2.00000 204 -2.7296 2.00000 205 -2.7123 2.00000 206 -2.7020 2.00000 207 -2.6745 2.00000 208 -2.6599 2.00000 209 -2.5555 2.00000 210 -2.5234 2.00000 211 -2.4270 2.00000 212 -2.4239 2.00000 213 -2.3701 2.00000 214 -2.3619 2.00000 215 -2.3190 2.00000 216 -2.2993 2.00000 217 -2.2882 2.00000 218 -2.2641 2.00000 219 -2.2239 2.00000 220 -2.1179 2.00000 221 -2.1054 2.00000 222 -2.0697 2.00000 223 -2.0460 2.00000 224 -1.9438 2.00000 225 -1.9403 2.00000 226 -1.9264 2.00000 227 -1.9109 2.00000 228 -1.8979 2.00000 229 -1.6954 2.00000 230 -1.6930 2.00000 231 -1.6643 2.00000 232 -1.6544 2.00000 233 -1.6440 2.00000 234 -1.5953 2.00000 235 -1.5387 2.00000 236 -1.5367 2.00000 237 -1.4418 2.00000 238 -1.4284 2.00000 239 -1.3989 2.00000 240 -1.3398 2.00000 241 -1.3370 2.00000 242 -1.3097 2.00000 243 -1.2881 2.00000 244 -1.2821 2.00000 245 -1.2745 2.00000 246 -1.2446 2.00000 247 -1.2299 2.00000 248 -1.2182 2.00000 249 -1.1883 2.00000 250 -1.1583 2.00000 251 -1.1479 2.00000 252 -1.1231 2.00000 253 -1.1110 2.00000 254 -1.1093 2.00000 255 -1.0717 2.00000 256 -1.0677 2.00000 257 -1.0538 2.00000 258 -1.0296 2.00000 259 -1.0273 2.00000 260 -1.0035 2.00000 261 -1.0030 2.00000 262 -0.9791 2.00000 263 -0.9658 2.00000 264 -0.9650 2.00000 265 -0.9444 2.00000 266 -0.9293 2.00000 267 -0.9212 2.00000 268 -0.9113 2.00000 269 -0.8799 2.00000 270 -0.8688 2.00000 271 -0.8428 2.00000 272 -0.8105 2.00000 273 -0.8070 2.00000 274 -0.7837 2.00000 275 -0.7292 2.00000 276 -0.7049 2.00000 277 -0.6947 2.00000 278 -0.6581 2.00000 279 -0.5027 2.00000 280 -0.4920 2.00000 281 4.8263 0.00000 282 4.9815 0.00000 283 5.9025 0.00000 284 5.9763 0.00000 285 6.2647 0.00000 286 6.4358 0.00000 287 6.4553 0.00000 288 6.5281 0.00000 289 6.6927 0.00000 290 6.7942 0.00000 291 6.9380 0.00000 292 7.0125 0.00000 293 7.0705 0.00000 294 7.0791 0.00000 295 7.0848 0.00000 296 7.1959 0.00000 297 7.2230 0.00000 298 7.3362 0.00000 299 7.3491 0.00000 300 7.3665 0.00000 301 7.4277 0.00000 302 7.4388 0.00000 303 7.5371 0.00000 304 7.5853 0.00000 305 7.6109 0.00000 306 7.6575 0.00000 307 7.6898 0.00000 308 7.6958 0.00000 309 7.7123 0.00000 310 7.7619 0.00000 311 7.7732 0.00000 312 7.8143 0.00000 313 7.8469 0.00000 314 7.8654 0.00000 315 7.9048 0.00000 316 7.9420 0.00000 317 7.9595 0.00000 318 8.0198 0.00000 319 8.0346 0.00000 320 8.0674 0.00000 321 8.1029 0.00000 322 8.1597 0.00000 323 8.1600 0.00000 324 8.2080 0.00000 325 8.2644 0.00000 326 8.2740 0.00000 327 8.3024 0.00000 328 8.3076 0.00000 329 8.3741 0.00000 330 8.3762 0.00000 331 8.3874 0.00000 332 8.4368 0.00000 333 8.4717 0.00000 334 8.5089 0.00000 335 8.5603 0.00000 336 8.5938 0.00000 337 8.6002 0.00000 338 8.6456 0.00000 339 8.6915 0.00000 340 8.7349 0.00000 341 8.7571 0.00000 342 8.7624 0.00000 343 8.7854 0.00000 344 8.8014 0.00000 345 8.8104 0.00000 346 8.8609 0.00000 347 8.9240 0.00000 348 8.9686 0.00000 349 8.9736 0.00000 350 9.0117 0.00000 351 9.0526 0.00000 352 9.0866 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2226 2.00000 2 -28.2226 2.00000 3 -27.8824 2.00000 4 -27.8824 2.00000 5 -27.7723 2.00000 6 -27.7723 2.00000 7 -27.7662 2.00000 8 -27.7661 2.00000 9 -23.5480 2.00000 10 -23.5419 2.00000 11 -23.4863 2.00000 12 -23.4800 2.00000 13 -23.2581 2.00000 14 -23.2507 2.00000 15 -23.1955 2.00000 16 -23.1928 2.00000 17 -20.0576 2.00000 18 -20.0339 2.00000 19 -19.9833 2.00000 20 -19.9654 2.00000 21 -19.9157 2.00000 22 -19.9002 2.00000 23 -19.8994 2.00000 24 -19.8977 2.00000 25 -19.8280 2.00000 26 -19.8102 2.00000 27 -19.8066 2.00000 28 -19.8061 2.00000 29 -19.7004 2.00000 30 -19.6980 2.00000 31 -19.6909 2.00000 32 -19.6749 2.00000 33 -19.6720 2.00000 34 -19.6613 2.00000 35 -19.6473 2.00000 36 -19.6434 2.00000 37 -19.4045 2.00000 38 -19.3638 2.00000 39 -19.3620 2.00000 40 -19.3531 2.00000 41 -19.3212 2.00000 42 -19.3024 2.00000 43 -19.3003 2.00000 44 -19.2961 2.00000 45 -19.2758 2.00000 46 -19.2689 2.00000 47 -19.2295 2.00000 48 -19.1985 2.00000 49 -19.1792 2.00000 50 -19.1595 2.00000 51 -19.1037 2.00000 52 -19.0817 2.00000 53 -19.0765 2.00000 54 -19.0684 2.00000 55 -19.0211 2.00000 56 -19.0199 2.00000 57 -19.0180 2.00000 58 -19.0026 2.00000 59 -18.9659 2.00000 60 -18.9429 2.00000 61 -18.9072 2.00000 62 -18.8817 2.00000 63 -13.5248 2.00000 64 -13.5235 2.00000 65 -12.9817 2.00000 66 -12.9759 2.00000 67 -12.9334 2.00000 68 -12.9308 2.00000 69 -12.8425 2.00000 70 -12.8386 2.00000 71 -11.7263 2.00000 72 -11.7255 2.00000 73 -11.7224 2.00000 74 -11.7220 2.00000 75 -11.6959 2.00000 76 -11.6956 2.00000 77 -11.4156 2.00000 78 -11.4127 2.00000 79 -11.3849 2.00000 80 -11.3826 2.00000 81 -11.3755 2.00000 82 -11.3746 2.00000 83 -11.3488 2.00000 84 -11.3409 2.00000 85 -11.3175 2.00000 86 -11.3140 2.00000 87 -11.2882 2.00000 88 -11.2841 2.00000 89 -11.2622 2.00000 90 -11.2578 2.00000 91 -11.2576 2.00000 92 -11.2571 2.00000 93 -11.2457 2.00000 94 -11.2445 2.00000 95 -9.5923 2.00000 96 -9.4160 2.00000 97 -9.3801 2.00000 98 -9.2342 2.00000 99 -9.2241 2.00000 100 -9.0435 2.00000 101 -9.0323 2.00000 102 -8.8045 2.00000 103 -8.1035 2.00000 104 -7.9908 2.00000 105 -7.9136 2.00000 106 -7.8680 2.00000 107 -7.8318 2.00000 108 -7.8128 2.00000 109 -7.7823 2.00000 110 -7.7662 2.00000 111 -7.7270 2.00000 112 -7.6345 2.00000 113 -7.6173 2.00000 114 -7.6091 2.00000 115 -7.5927 2.00000 116 -7.5703 2.00000 117 -7.5371 2.00000 118 -7.5243 2.00000 119 -7.4685 2.00000 120 -7.4454 2.00000 121 -7.3975 2.00000 122 -7.3789 2.00000 123 -7.3266 2.00000 124 -7.2232 2.00000 125 -7.1234 2.00000 126 -7.1195 2.00000 127 -7.0982 2.00000 128 -7.0315 2.00000 129 -6.9495 2.00000 130 -6.8892 2.00000 131 -6.7451 2.00000 132 -6.7440 2.00000 133 -6.7350 2.00000 134 -6.6905 2.00000 135 -6.6518 2.00000 136 -6.6457 2.00000 137 -6.5754 2.00000 138 -6.5438 2.00000 139 -6.4856 2.00000 140 -6.3845 2.00000 141 -6.3761 2.00000 142 -6.3616 2.00000 143 -6.2451 2.00000 144 -6.2293 2.00000 145 -6.1049 2.00000 146 -6.0660 2.00000 147 -5.8804 2.00000 148 -5.8751 2.00000 149 -5.5128 2.00000 150 -5.4145 2.00000 151 -5.3610 2.00000 152 -5.2915 2.00000 153 -5.0889 2.00000 154 -5.0751 2.00000 155 -4.9984 2.00000 156 -4.9906 2.00000 157 -4.9238 2.00000 158 -4.8231 2.00000 159 -4.7481 2.00000 160 -4.6950 2.00000 161 -4.6321 2.00000 162 -4.5699 2.00000 163 -4.5523 2.00000 164 -4.5130 2.00000 165 -4.4970 2.00000 166 -4.4820 2.00000 167 -4.3144 2.00000 168 -4.2817 2.00000 169 -3.9565 2.00000 170 -3.8483 2.00000 171 -3.8269 2.00000 172 -3.7773 2.00000 173 -3.7415 2.00000 174 -3.7344 2.00000 175 -3.6390 2.00000 176 -3.6224 2.00000 177 -3.6167 2.00000 178 -3.5547 2.00000 179 -3.5385 2.00000 180 -3.5258 2.00000 181 -3.4325 2.00000 182 -3.3915 2.00000 183 -3.3751 2.00000 184 -3.3585 2.00000 185 -3.3284 2.00000 186 -3.3035 2.00000 187 -3.2903 2.00000 188 -3.2737 2.00000 189 -3.2386 2.00000 190 -3.2262 2.00000 191 -3.1819 2.00000 192 -3.1391 2.00000 193 -3.1080 2.00000 194 -3.0718 2.00000 195 -3.0308 2.00000 196 -3.0085 2.00000 197 -2.9985 2.00000 198 -2.9516 2.00000 199 -2.9285 2.00000 200 -2.8682 2.00000 201 -2.8454 2.00000 202 -2.7963 2.00000 203 -2.7350 2.00000 204 -2.7303 2.00000 205 -2.7266 2.00000 206 -2.6982 2.00000 207 -2.6943 2.00000 208 -2.6452 2.00000 209 -2.5673 2.00000 210 -2.5162 2.00000 211 -2.4527 2.00000 212 -2.4052 2.00000 213 -2.3552 2.00000 214 -2.3548 2.00000 215 -2.3495 2.00000 216 -2.2951 2.00000 217 -2.2933 2.00000 218 -2.2280 2.00000 219 -2.1882 2.00000 220 -2.1599 2.00000 221 -2.0810 2.00000 222 -2.0764 2.00000 223 -2.0667 2.00000 224 -1.9494 2.00000 225 -1.9463 2.00000 226 -1.9369 2.00000 227 -1.9201 2.00000 228 -1.8894 2.00000 229 -1.6928 2.00000 230 -1.6850 2.00000 231 -1.6611 2.00000 232 -1.6561 2.00000 233 -1.6491 2.00000 234 -1.5938 2.00000 235 -1.5420 2.00000 236 -1.5304 2.00000 237 -1.4294 2.00000 238 -1.4235 2.00000 239 -1.4186 2.00000 240 -1.3643 2.00000 241 -1.3443 2.00000 242 -1.3019 2.00000 243 -1.2971 2.00000 244 -1.2910 2.00000 245 -1.2645 2.00000 246 -1.2612 2.00000 247 -1.2055 2.00000 248 -1.1925 2.00000 249 -1.1847 2.00000 250 -1.1613 2.00000 251 -1.1557 2.00000 252 -1.1204 2.00000 253 -1.1203 2.00000 254 -1.1014 2.00000 255 -1.0649 2.00000 256 -1.0503 2.00000 257 -1.0481 2.00000 258 -1.0402 2.00000 259 -1.0393 2.00000 260 -1.0230 2.00000 261 -1.0072 2.00000 262 -1.0030 2.00000 263 -0.9677 2.00000 264 -0.9465 2.00000 265 -0.9334 2.00000 266 -0.9333 2.00000 267 -0.9249 2.00000 268 -0.8921 2.00000 269 -0.8668 2.00000 270 -0.8594 2.00000 271 -0.8457 2.00000 272 -0.8368 2.00000 273 -0.8066 2.00000 274 -0.7858 2.00000 275 -0.7260 2.00000 276 -0.7118 2.00000 277 -0.6926 2.00000 278 -0.6639 2.00000 279 -0.4994 2.00000 280 -0.4859 2.00000 281 5.0189 0.00000 282 5.1794 0.00000 283 5.2542 0.00000 284 5.7945 0.00000 285 6.3776 0.00000 286 6.4280 0.00000 287 6.6435 0.00000 288 6.7086 0.00000 289 6.8070 0.00000 290 6.8713 0.00000 291 6.9043 0.00000 292 6.9553 0.00000 293 7.0723 0.00000 294 7.1531 0.00000 295 7.1695 0.00000 296 7.1809 0.00000 297 7.2097 0.00000 298 7.2385 0.00000 299 7.2848 0.00000 300 7.3270 0.00000 301 7.4004 0.00000 302 7.5351 0.00000 303 7.5485 0.00000 304 7.6017 0.00000 305 7.6387 0.00000 306 7.6625 0.00000 307 7.7017 0.00000 308 7.7187 0.00000 309 7.7291 0.00000 310 7.7328 0.00000 311 7.8060 0.00000 312 7.8141 0.00000 313 7.8313 0.00000 314 7.8763 0.00000 315 7.8793 0.00000 316 7.9254 0.00000 317 7.9373 0.00000 318 7.9491 0.00000 319 7.9544 0.00000 320 8.0544 0.00000 321 8.0750 0.00000 322 8.1175 0.00000 323 8.2146 0.00000 324 8.2361 0.00000 325 8.2497 0.00000 326 8.2830 0.00000 327 8.2994 0.00000 328 8.3021 0.00000 329 8.3940 0.00000 330 8.4364 0.00000 331 8.4418 0.00000 332 8.4768 0.00000 333 8.4959 0.00000 334 8.5387 0.00000 335 8.5490 0.00000 336 8.5564 0.00000 337 8.5855 0.00000 338 8.5996 0.00000 339 8.6514 0.00000 340 8.6553 0.00000 341 8.6947 0.00000 342 8.7042 0.00000 343 8.7365 0.00000 344 8.8315 0.00000 345 8.8421 0.00000 346 8.8521 0.00000 347 8.8594 0.00000 348 8.9190 0.00000 349 8.9460 0.00000 350 9.0055 0.00000 351 9.0169 0.00000 352 9.0775 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2226 2.00000 2 -28.2226 2.00000 3 -27.8824 2.00000 4 -27.8824 2.00000 5 -27.7723 2.00000 6 -27.7723 2.00000 7 -27.7662 2.00000 8 -27.7661 2.00000 9 -23.5492 2.00000 10 -23.5401 2.00000 11 -23.4846 2.00000 12 -23.4815 2.00000 13 -23.2576 2.00000 14 -23.2519 2.00000 15 -23.1966 2.00000 16 -23.1921 2.00000 17 -20.0617 2.00000 18 -20.0318 2.00000 19 -20.0004 2.00000 20 -19.9492 2.00000 21 -19.9182 2.00000 22 -19.9048 2.00000 23 -19.8938 2.00000 24 -19.8914 2.00000 25 -19.8239 2.00000 26 -19.8148 2.00000 27 -19.8053 2.00000 28 -19.8019 2.00000 29 -19.7012 2.00000 30 -19.6974 2.00000 31 -19.6948 2.00000 32 -19.6906 2.00000 33 -19.6711 2.00000 34 -19.6511 2.00000 35 -19.6465 2.00000 36 -19.6413 2.00000 37 -19.4024 2.00000 38 -19.3636 2.00000 39 -19.3590 2.00000 40 -19.3509 2.00000 41 -19.3126 2.00000 42 -19.3114 2.00000 43 -19.3006 2.00000 44 -19.2959 2.00000 45 -19.2742 2.00000 46 -19.2675 2.00000 47 -19.2179 2.00000 48 -19.2074 2.00000 49 -19.1949 2.00000 50 -19.1509 2.00000 51 -19.1016 2.00000 52 -19.0847 2.00000 53 -19.0788 2.00000 54 -19.0685 2.00000 55 -19.0216 2.00000 56 -19.0209 2.00000 57 -19.0201 2.00000 58 -19.0041 2.00000 59 -18.9653 2.00000 60 -18.9424 2.00000 61 -18.9073 2.00000 62 -18.8817 2.00000 63 -13.5268 2.00000 64 -13.5263 2.00000 65 -12.9831 2.00000 66 -12.9775 2.00000 67 -12.9259 2.00000 68 -12.9247 2.00000 69 -12.8428 2.00000 70 -12.8379 2.00000 71 -11.7267 2.00000 72 -11.7261 2.00000 73 -11.7233 2.00000 74 -11.7217 2.00000 75 -11.6983 2.00000 76 -11.6977 2.00000 77 -11.4159 2.00000 78 -11.4128 2.00000 79 -11.3861 2.00000 80 -11.3825 2.00000 81 -11.3751 2.00000 82 -11.3744 2.00000 83 -11.3496 2.00000 84 -11.3420 2.00000 85 -11.3178 2.00000 86 -11.3130 2.00000 87 -11.2883 2.00000 88 -11.2843 2.00000 89 -11.2610 2.00000 90 -11.2585 2.00000 91 -11.2581 2.00000 92 -11.2573 2.00000 93 -11.2459 2.00000 94 -11.2440 2.00000 95 -9.5451 2.00000 96 -9.3567 2.00000 97 -9.3418 2.00000 98 -9.2883 2.00000 99 -9.1655 2.00000 100 -9.0879 2.00000 101 -9.0695 2.00000 102 -8.9106 2.00000 103 -8.0641 2.00000 104 -8.0469 2.00000 105 -7.9790 2.00000 106 -7.8524 2.00000 107 -7.8430 2.00000 108 -7.8258 2.00000 109 -7.7601 2.00000 110 -7.7273 2.00000 111 -7.7183 2.00000 112 -7.6655 2.00000 113 -7.6368 2.00000 114 -7.6256 2.00000 115 -7.6056 2.00000 116 -7.5678 2.00000 117 -7.5273 2.00000 118 -7.5073 2.00000 119 -7.4523 2.00000 120 -7.4426 2.00000 121 -7.4361 2.00000 122 -7.3188 2.00000 123 -7.3077 2.00000 124 -7.2347 2.00000 125 -7.1963 2.00000 126 -7.1010 2.00000 127 -7.0219 2.00000 128 -7.0113 2.00000 129 -6.8693 2.00000 130 -6.8637 2.00000 131 -6.8237 2.00000 132 -6.7772 2.00000 133 -6.6986 2.00000 134 -6.6962 2.00000 135 -6.6728 2.00000 136 -6.6375 2.00000 137 -6.5177 2.00000 138 -6.4924 2.00000 139 -6.4729 2.00000 140 -6.4290 2.00000 141 -6.4170 2.00000 142 -6.3040 2.00000 143 -6.2994 2.00000 144 -6.2681 2.00000 145 -6.0910 2.00000 146 -6.0793 2.00000 147 -5.8911 2.00000 148 -5.8548 2.00000 149 -5.5012 2.00000 150 -5.4319 2.00000 151 -5.3008 2.00000 152 -5.2814 2.00000 153 -5.1217 2.00000 154 -5.0604 2.00000 155 -5.0092 2.00000 156 -4.9919 2.00000 157 -4.9531 2.00000 158 -4.8069 2.00000 159 -4.7045 2.00000 160 -4.6713 2.00000 161 -4.6548 2.00000 162 -4.6168 2.00000 163 -4.5924 2.00000 164 -4.5057 2.00000 165 -4.4636 2.00000 166 -4.4277 2.00000 167 -4.3923 2.00000 168 -4.3656 2.00000 169 -3.9164 2.00000 170 -3.9104 2.00000 171 -3.8631 2.00000 172 -3.7487 2.00000 173 -3.7237 2.00000 174 -3.7001 2.00000 175 -3.6110 2.00000 176 -3.5921 2.00000 177 -3.5270 2.00000 178 -3.4659 2.00000 179 -3.4615 2.00000 180 -3.4502 2.00000 181 -3.4484 2.00000 182 -3.3743 2.00000 183 -3.3504 2.00000 184 -3.3454 2.00000 185 -3.3139 2.00000 186 -3.3089 2.00000 187 -3.2729 2.00000 188 -3.2653 2.00000 189 -3.2611 2.00000 190 -3.2123 2.00000 191 -3.2035 2.00000 192 -3.1852 2.00000 193 -3.1405 2.00000 194 -3.0925 2.00000 195 -3.0756 2.00000 196 -3.0326 2.00000 197 -3.0188 2.00000 198 -2.9988 2.00000 199 -2.9488 2.00000 200 -2.9207 2.00000 201 -2.8711 2.00000 202 -2.7941 2.00000 203 -2.7841 2.00000 204 -2.7740 2.00000 205 -2.7579 2.00000 206 -2.7526 2.00000 207 -2.6891 2.00000 208 -2.6728 2.00000 209 -2.5429 2.00000 210 -2.5275 2.00000 211 -2.4294 2.00000 212 -2.3886 2.00000 213 -2.3858 2.00000 214 -2.3512 2.00000 215 -2.3351 2.00000 216 -2.3053 2.00000 217 -2.2842 2.00000 218 -2.1568 2.00000 219 -2.1345 2.00000 220 -2.1220 2.00000 221 -2.0883 2.00000 222 -2.0759 2.00000 223 -2.0271 2.00000 224 -1.9499 2.00000 225 -1.9239 2.00000 226 -1.9236 2.00000 227 -1.9203 2.00000 228 -1.9196 2.00000 229 -1.6732 2.00000 230 -1.6657 2.00000 231 -1.6564 2.00000 232 -1.6503 2.00000 233 -1.6477 2.00000 234 -1.6143 2.00000 235 -1.5622 2.00000 236 -1.5497 2.00000 237 -1.4578 2.00000 238 -1.4250 2.00000 239 -1.4103 2.00000 240 -1.3405 2.00000 241 -1.3248 2.00000 242 -1.3024 2.00000 243 -1.2956 2.00000 244 -1.2818 2.00000 245 -1.2799 2.00000 246 -1.2433 2.00000 247 -1.2123 2.00000 248 -1.1996 2.00000 249 -1.1952 2.00000 250 -1.1594 2.00000 251 -1.1249 2.00000 252 -1.1149 2.00000 253 -1.1086 2.00000 254 -1.0845 2.00000 255 -1.0802 2.00000 256 -1.0632 2.00000 257 -1.0605 2.00000 258 -1.0571 2.00000 259 -1.0470 2.00000 260 -1.0198 2.00000 261 -1.0040 2.00000 262 -0.9959 2.00000 263 -0.9857 2.00000 264 -0.9718 2.00000 265 -0.9617 2.00000 266 -0.9573 2.00000 267 -0.9153 2.00000 268 -0.8987 2.00000 269 -0.8926 2.00000 270 -0.8671 2.00000 271 -0.8597 2.00000 272 -0.8113 2.00000 273 -0.8095 2.00000 274 -0.7984 2.00000 275 -0.7377 2.00000 276 -0.7039 2.00000 277 -0.7038 2.00000 278 -0.6898 2.00000 279 -0.4979 2.00000 280 -0.4760 2.00000 281 5.0433 0.00000 282 5.2520 0.00000 283 6.0079 0.00000 284 6.0362 0.00000 285 6.1255 0.00000 286 6.2480 0.00000 287 6.4111 0.00000 288 6.5862 0.00000 289 6.5876 0.00000 290 6.6452 0.00000 291 6.8471 0.00000 292 6.8566 0.00000 293 6.8905 0.00000 294 6.9843 0.00000 295 7.1003 0.00000 296 7.1255 0.00000 297 7.1802 0.00000 298 7.1877 0.00000 299 7.2079 0.00000 300 7.3764 0.00000 301 7.4176 0.00000 302 7.4541 0.00000 303 7.5271 0.00000 304 7.5685 0.00000 305 7.6124 0.00000 306 7.6229 0.00000 307 7.6767 0.00000 308 7.7203 0.00000 309 7.7581 0.00000 310 7.8372 0.00000 311 7.8500 0.00000 312 7.8668 0.00000 313 7.8745 0.00000 314 7.9002 0.00000 315 7.9161 0.00000 316 7.9769 0.00000 317 8.0304 0.00000 318 8.0742 0.00000 319 8.0771 0.00000 320 8.1083 0.00000 321 8.1688 0.00000 322 8.1763 0.00000 323 8.2266 0.00000 324 8.2284 0.00000 325 8.3053 0.00000 326 8.3060 0.00000 327 8.3540 0.00000 328 8.3868 0.00000 329 8.3932 0.00000 330 8.4077 0.00000 331 8.4124 0.00000 332 8.5279 0.00000 333 8.5635 0.00000 334 8.5778 0.00000 335 8.5988 0.00000 336 8.6244 0.00000 337 8.6287 0.00000 338 8.6900 0.00000 339 8.6942 0.00000 340 8.7033 0.00000 341 8.7088 0.00000 342 8.7669 0.00000 343 8.7671 0.00000 344 8.7722 0.00000 345 8.8801 0.00000 346 8.8855 0.00000 347 8.9092 0.00000 348 8.9129 0.00000 349 8.9496 0.00000 350 8.9575 0.00000 351 9.0447 0.00000 352 9.0860 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2226 2.00000 2 -28.2226 2.00000 3 -27.8824 2.00000 4 -27.8824 2.00000 5 -27.7723 2.00000 6 -27.7723 2.00000 7 -27.7662 2.00000 8 -27.7662 2.00000 9 -23.5485 2.00000 10 -23.5409 2.00000 11 -23.4854 2.00000 12 -23.4806 2.00000 13 -23.2580 2.00000 14 -23.2515 2.00000 15 -23.1961 2.00000 16 -23.1925 2.00000 17 -20.0613 2.00000 18 -20.0318 2.00000 19 -20.0011 2.00000 20 -19.9495 2.00000 21 -19.9146 2.00000 22 -19.9031 2.00000 23 -19.8959 2.00000 24 -19.8945 2.00000 25 -19.8178 2.00000 26 -19.8162 2.00000 27 -19.8070 2.00000 28 -19.8051 2.00000 29 -19.7002 2.00000 30 -19.7000 2.00000 31 -19.6932 2.00000 32 -19.6908 2.00000 33 -19.6692 2.00000 34 -19.6531 2.00000 35 -19.6488 2.00000 36 -19.6378 2.00000 37 -19.4003 2.00000 38 -19.3637 2.00000 39 -19.3613 2.00000 40 -19.3517 2.00000 41 -19.3167 2.00000 42 -19.3070 2.00000 43 -19.2990 2.00000 44 -19.2980 2.00000 45 -19.2740 2.00000 46 -19.2667 2.00000 47 -19.2237 2.00000 48 -19.2034 2.00000 49 -19.1867 2.00000 50 -19.1569 2.00000 51 -19.1020 2.00000 52 -19.0843 2.00000 53 -19.0794 2.00000 54 -19.0679 2.00000 55 -19.0227 2.00000 56 -19.0204 2.00000 57 -19.0201 2.00000 58 -19.0033 2.00000 59 -18.9652 2.00000 60 -18.9423 2.00000 61 -18.9072 2.00000 62 -18.8819 2.00000 63 -13.5266 2.00000 64 -13.5264 2.00000 65 -12.9805 2.00000 66 -12.9803 2.00000 67 -12.9254 2.00000 68 -12.9250 2.00000 69 -12.8403 2.00000 70 -12.8402 2.00000 71 -11.7267 2.00000 72 -11.7263 2.00000 73 -11.7227 2.00000 74 -11.7221 2.00000 75 -11.6981 2.00000 76 -11.6979 2.00000 77 -11.4145 2.00000 78 -11.4144 2.00000 79 -11.3853 2.00000 80 -11.3849 2.00000 81 -11.3742 2.00000 82 -11.3737 2.00000 83 -11.3462 2.00000 84 -11.3461 2.00000 85 -11.3152 2.00000 86 -11.3152 2.00000 87 -11.2863 2.00000 88 -11.2862 2.00000 89 -11.2599 2.00000 90 -11.2597 2.00000 91 -11.2578 2.00000 92 -11.2577 2.00000 93 -11.2449 2.00000 94 -11.2448 2.00000 95 -9.5452 2.00000 96 -9.3560 2.00000 97 -9.3407 2.00000 98 -9.2812 2.00000 99 -9.1674 2.00000 100 -9.0966 2.00000 101 -9.0720 2.00000 102 -8.9057 2.00000 103 -8.0642 2.00000 104 -8.0450 2.00000 105 -7.9816 2.00000 106 -7.8587 2.00000 107 -7.8483 2.00000 108 -7.7937 2.00000 109 -7.7636 2.00000 110 -7.7360 2.00000 111 -7.7246 2.00000 112 -7.7076 2.00000 113 -7.6466 2.00000 114 -7.5932 2.00000 115 -7.5773 2.00000 116 -7.5525 2.00000 117 -7.5345 2.00000 118 -7.5185 2.00000 119 -7.4578 2.00000 120 -7.4389 2.00000 121 -7.4221 2.00000 122 -7.3303 2.00000 123 -7.3098 2.00000 124 -7.2363 2.00000 125 -7.2048 2.00000 126 -7.0938 2.00000 127 -7.0238 2.00000 128 -7.0083 2.00000 129 -6.8815 2.00000 130 -6.8546 2.00000 131 -6.8216 2.00000 132 -6.7850 2.00000 133 -6.7039 2.00000 134 -6.6816 2.00000 135 -6.6735 2.00000 136 -6.6636 2.00000 137 -6.5051 2.00000 138 -6.4785 2.00000 139 -6.4535 2.00000 140 -6.4498 2.00000 141 -6.4135 2.00000 142 -6.3045 2.00000 143 -6.2894 2.00000 144 -6.2851 2.00000 145 -6.0906 2.00000 146 -6.0785 2.00000 147 -5.8817 2.00000 148 -5.8649 2.00000 149 -5.4776 2.00000 150 -5.4423 2.00000 151 -5.3061 2.00000 152 -5.2982 2.00000 153 -5.0891 2.00000 154 -5.0819 2.00000 155 -5.0323 2.00000 156 -4.9924 2.00000 157 -4.8833 2.00000 158 -4.8683 2.00000 159 -4.6770 2.00000 160 -4.6615 2.00000 161 -4.6524 2.00000 162 -4.6312 2.00000 163 -4.5619 2.00000 164 -4.5538 2.00000 165 -4.4634 2.00000 166 -4.4334 2.00000 167 -4.3965 2.00000 168 -4.3620 2.00000 169 -3.9201 2.00000 170 -3.9196 2.00000 171 -3.8500 2.00000 172 -3.7296 2.00000 173 -3.7244 2.00000 174 -3.7101 2.00000 175 -3.6183 2.00000 176 -3.5815 2.00000 177 -3.5139 2.00000 178 -3.4784 2.00000 179 -3.4653 2.00000 180 -3.4614 2.00000 181 -3.4544 2.00000 182 -3.3619 2.00000 183 -3.3507 2.00000 184 -3.3497 2.00000 185 -3.3217 2.00000 186 -3.2969 2.00000 187 -3.2924 2.00000 188 -3.2577 2.00000 189 -3.2379 2.00000 190 -3.2143 2.00000 191 -3.2001 2.00000 192 -3.1764 2.00000 193 -3.1500 2.00000 194 -3.0727 2.00000 195 -3.0654 2.00000 196 -3.0541 2.00000 197 -3.0055 2.00000 198 -2.9839 2.00000 199 -2.9309 2.00000 200 -2.9240 2.00000 201 -2.8675 2.00000 202 -2.8611 2.00000 203 -2.7921 2.00000 204 -2.7741 2.00000 205 -2.7540 2.00000 206 -2.7297 2.00000 207 -2.6950 2.00000 208 -2.6848 2.00000 209 -2.5368 2.00000 210 -2.5079 2.00000 211 -2.4228 2.00000 212 -2.4038 2.00000 213 -2.3640 2.00000 214 -2.3566 2.00000 215 -2.3417 2.00000 216 -2.2986 2.00000 217 -2.2910 2.00000 218 -2.1695 2.00000 219 -2.1605 2.00000 220 -2.0939 2.00000 221 -2.0909 2.00000 222 -2.0673 2.00000 223 -2.0340 2.00000 224 -1.9487 2.00000 225 -1.9384 2.00000 226 -1.9312 2.00000 227 -1.9289 2.00000 228 -1.9108 2.00000 229 -1.6780 2.00000 230 -1.6637 2.00000 231 -1.6560 2.00000 232 -1.6473 2.00000 233 -1.6306 2.00000 234 -1.6139 2.00000 235 -1.5675 2.00000 236 -1.5380 2.00000 237 -1.4675 2.00000 238 -1.4212 2.00000 239 -1.4106 2.00000 240 -1.3448 2.00000 241 -1.3267 2.00000 242 -1.3005 2.00000 243 -1.2939 2.00000 244 -1.2846 2.00000 245 -1.2744 2.00000 246 -1.2452 2.00000 247 -1.2390 2.00000 248 -1.1976 2.00000 249 -1.1672 2.00000 250 -1.1470 2.00000 251 -1.1424 2.00000 252 -1.1320 2.00000 253 -1.1152 2.00000 254 -1.1102 2.00000 255 -1.0976 2.00000 256 -1.0627 2.00000 257 -1.0555 2.00000 258 -1.0276 2.00000 259 -1.0174 2.00000 260 -1.0145 2.00000 261 -0.9871 2.00000 262 -0.9751 2.00000 263 -0.9661 2.00000 264 -0.9648 2.00000 265 -0.9600 2.00000 266 -0.9507 2.00000 267 -0.9490 2.00000 268 -0.9259 2.00000 269 -0.8794 2.00000 270 -0.8740 2.00000 271 -0.8511 2.00000 272 -0.8420 2.00000 273 -0.8034 2.00000 274 -0.8011 2.00000 275 -0.7667 2.00000 276 -0.7104 2.00000 277 -0.6969 2.00000 278 -0.6528 2.00000 279 -0.4993 2.00000 280 -0.4903 2.00000 281 5.2164 0.00000 282 5.5064 0.00000 283 5.5798 0.00000 284 5.6619 0.00000 285 6.1854 0.00000 286 6.2420 0.00000 287 6.4177 0.00000 288 6.5781 0.00000 289 6.5831 0.00000 290 6.7023 0.00000 291 6.8877 0.00000 292 6.8905 0.00000 293 7.0142 0.00000 294 7.1182 0.00000 295 7.1454 0.00000 296 7.1550 0.00000 297 7.1853 0.00000 298 7.2822 0.00000 299 7.3175 0.00000 300 7.3380 0.00000 301 7.4205 0.00000 302 7.4552 0.00000 303 7.4568 0.00000 304 7.5967 0.00000 305 7.6264 0.00000 306 7.6358 0.00000 307 7.7055 0.00000 308 7.7094 0.00000 309 7.7160 0.00000 310 7.7510 0.00000 311 7.8153 0.00000 312 7.8657 0.00000 313 7.8693 0.00000 314 7.8995 0.00000 315 7.9508 0.00000 316 7.9829 0.00000 317 7.9992 0.00000 318 8.0089 0.00000 319 8.0646 0.00000 320 8.0893 0.00000 321 8.1474 0.00000 322 8.2020 0.00000 323 8.2373 0.00000 324 8.2432 0.00000 325 8.2626 0.00000 326 8.3047 0.00000 327 8.3161 0.00000 328 8.3386 0.00000 329 8.3832 0.00000 330 8.4052 0.00000 331 8.4428 0.00000 332 8.4453 0.00000 333 8.4603 0.00000 334 8.5428 0.00000 335 8.5712 0.00000 336 8.6102 0.00000 337 8.6204 0.00000 338 8.6441 0.00000 339 8.6661 0.00000 340 8.7221 0.00000 341 8.7396 0.00000 342 8.7899 0.00000 343 8.8386 0.00000 344 8.8698 0.00000 345 8.8876 0.00000 346 8.9066 0.00000 347 8.9472 0.00000 348 8.9604 0.00000 349 8.9817 0.00000 350 9.0206 0.00000 351 9.0344 0.00000 352 9.0633 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2226 2.00000 2 -28.2226 2.00000 3 -27.8824 2.00000 4 -27.8824 2.00000 5 -27.7723 2.00000 6 -27.7723 2.00000 7 -27.7662 2.00000 8 -27.7661 2.00000 9 -23.5477 2.00000 10 -23.5416 2.00000 11 -23.4862 2.00000 12 -23.4798 2.00000 13 -23.2584 2.00000 14 -23.2511 2.00000 15 -23.1957 2.00000 16 -23.1930 2.00000 17 -20.0614 2.00000 18 -20.0320 2.00000 19 -20.0010 2.00000 20 -19.9471 2.00000 21 -19.9108 2.00000 22 -19.9046 2.00000 23 -19.9019 2.00000 24 -19.8940 2.00000 25 -19.8176 2.00000 26 -19.8108 2.00000 27 -19.8093 2.00000 28 -19.8073 2.00000 29 -19.7009 2.00000 30 -19.7001 2.00000 31 -19.6954 2.00000 32 -19.6876 2.00000 33 -19.6680 2.00000 34 -19.6566 2.00000 35 -19.6494 2.00000 36 -19.6353 2.00000 37 -19.3981 2.00000 38 -19.3638 2.00000 39 -19.3631 2.00000 40 -19.3526 2.00000 41 -19.3215 2.00000 42 -19.3026 2.00000 43 -19.3002 2.00000 44 -19.2970 2.00000 45 -19.2739 2.00000 46 -19.2662 2.00000 47 -19.2289 2.00000 48 -19.1952 2.00000 49 -19.1842 2.00000 50 -19.1605 2.00000 51 -19.1029 2.00000 52 -19.0845 2.00000 53 -19.0798 2.00000 54 -19.0677 2.00000 55 -19.0235 2.00000 56 -19.0212 2.00000 57 -19.0191 2.00000 58 -19.0026 2.00000 59 -18.9651 2.00000 60 -18.9423 2.00000 61 -18.9072 2.00000 62 -18.8821 2.00000 63 -13.5270 2.00000 64 -13.5260 2.00000 65 -12.9828 2.00000 66 -12.9778 2.00000 67 -12.9263 2.00000 68 -12.9240 2.00000 69 -12.8428 2.00000 70 -12.8377 2.00000 71 -11.7266 2.00000 72 -11.7264 2.00000 73 -11.7239 2.00000 74 -11.7211 2.00000 75 -11.6982 2.00000 76 -11.6979 2.00000 77 -11.4158 2.00000 78 -11.4129 2.00000 79 -11.3857 2.00000 80 -11.3832 2.00000 81 -11.3752 2.00000 82 -11.3746 2.00000 83 -11.3502 2.00000 84 -11.3414 2.00000 85 -11.3174 2.00000 86 -11.3139 2.00000 87 -11.2887 2.00000 88 -11.2839 2.00000 89 -11.2612 2.00000 90 -11.2587 2.00000 91 -11.2581 2.00000 92 -11.2570 2.00000 93 -11.2460 2.00000 94 -11.2439 2.00000 95 -9.5450 2.00000 96 -9.3550 2.00000 97 -9.3399 2.00000 98 -9.2732 2.00000 99 -9.1720 2.00000 100 -9.0998 2.00000 101 -9.0786 2.00000 102 -8.9009 2.00000 103 -8.0653 2.00000 104 -8.0438 2.00000 105 -7.9838 2.00000 106 -7.8684 2.00000 107 -7.8337 2.00000 108 -7.7879 2.00000 109 -7.7692 2.00000 110 -7.7649 2.00000 111 -7.7207 2.00000 112 -7.6642 2.00000 113 -7.6506 2.00000 114 -7.6218 2.00000 115 -7.5885 2.00000 116 -7.5555 2.00000 117 -7.5127 2.00000 118 -7.4895 2.00000 119 -7.4591 2.00000 120 -7.4406 2.00000 121 -7.4270 2.00000 122 -7.3533 2.00000 123 -7.3065 2.00000 124 -7.2503 2.00000 125 -7.1933 2.00000 126 -7.0861 2.00000 127 -7.0215 2.00000 128 -6.9961 2.00000 129 -6.8828 2.00000 130 -6.8781 2.00000 131 -6.8160 2.00000 132 -6.7466 2.00000 133 -6.7390 2.00000 134 -6.7374 2.00000 135 -6.6652 2.00000 136 -6.6316 2.00000 137 -6.4820 2.00000 138 -6.4752 2.00000 139 -6.4586 2.00000 140 -6.4524 2.00000 141 -6.4130 2.00000 142 -6.3110 2.00000 143 -6.3036 2.00000 144 -6.2684 2.00000 145 -6.1037 2.00000 146 -6.0623 2.00000 147 -5.8765 2.00000 148 -5.8753 2.00000 149 -5.4942 2.00000 150 -5.3856 2.00000 151 -5.3418 2.00000 152 -5.2951 2.00000 153 -5.1034 2.00000 154 -5.0733 2.00000 155 -5.0389 2.00000 156 -4.9836 2.00000 157 -4.9424 2.00000 158 -4.8019 2.00000 159 -4.6774 2.00000 160 -4.6550 2.00000 161 -4.6473 2.00000 162 -4.6414 2.00000 163 -4.5969 2.00000 164 -4.5388 2.00000 165 -4.4570 2.00000 166 -4.4411 2.00000 167 -4.3935 2.00000 168 -4.3673 2.00000 169 -3.9205 2.00000 170 -3.9120 2.00000 171 -3.8662 2.00000 172 -3.7438 2.00000 173 -3.7231 2.00000 174 -3.6813 2.00000 175 -3.6054 2.00000 176 -3.5667 2.00000 177 -3.5020 2.00000 178 -3.4960 2.00000 179 -3.4780 2.00000 180 -3.4722 2.00000 181 -3.4312 2.00000 182 -3.3968 2.00000 183 -3.3662 2.00000 184 -3.3292 2.00000 185 -3.2903 2.00000 186 -3.2892 2.00000 187 -3.2889 2.00000 188 -3.2546 2.00000 189 -3.2367 2.00000 190 -3.2153 2.00000 191 -3.2117 2.00000 192 -3.1727 2.00000 193 -3.1490 2.00000 194 -3.0872 2.00000 195 -3.0833 2.00000 196 -3.0692 2.00000 197 -3.0045 2.00000 198 -2.9607 2.00000 199 -2.9445 2.00000 200 -2.9112 2.00000 201 -2.8585 2.00000 202 -2.8531 2.00000 203 -2.8024 2.00000 204 -2.7802 2.00000 205 -2.7526 2.00000 206 -2.7107 2.00000 207 -2.6912 2.00000 208 -2.6789 2.00000 209 -2.5723 2.00000 210 -2.4903 2.00000 211 -2.4249 2.00000 212 -2.3917 2.00000 213 -2.3824 2.00000 214 -2.3512 2.00000 215 -2.3186 2.00000 216 -2.3154 2.00000 217 -2.2911 2.00000 218 -2.1773 2.00000 219 -2.1307 2.00000 220 -2.1165 2.00000 221 -2.0903 2.00000 222 -2.0798 2.00000 223 -2.0358 2.00000 224 -1.9643 2.00000 225 -1.9328 2.00000 226 -1.9307 2.00000 227 -1.9264 2.00000 228 -1.9200 2.00000 229 -1.6740 2.00000 230 -1.6661 2.00000 231 -1.6556 2.00000 232 -1.6451 2.00000 233 -1.6181 2.00000 234 -1.6143 2.00000 235 -1.5584 2.00000 236 -1.5370 2.00000 237 -1.4549 2.00000 238 -1.4246 2.00000 239 -1.4062 2.00000 240 -1.3778 2.00000 241 -1.3290 2.00000 242 -1.3111 2.00000 243 -1.3060 2.00000 244 -1.3042 2.00000 245 -1.2786 2.00000 246 -1.2717 2.00000 247 -1.2018 2.00000 248 -1.2002 2.00000 249 -1.1562 2.00000 250 -1.1492 2.00000 251 -1.1311 2.00000 252 -1.1271 2.00000 253 -1.1021 2.00000 254 -1.0844 2.00000 255 -1.0702 2.00000 256 -1.0507 2.00000 257 -1.0491 2.00000 258 -1.0451 2.00000 259 -1.0413 2.00000 260 -1.0199 2.00000 261 -1.0107 2.00000 262 -0.9891 2.00000 263 -0.9801 2.00000 264 -0.9614 2.00000 265 -0.9593 2.00000 266 -0.9403 2.00000 267 -0.9181 2.00000 268 -0.9098 2.00000 269 -0.8838 2.00000 270 -0.8775 2.00000 271 -0.8503 2.00000 272 -0.8455 2.00000 273 -0.8032 2.00000 274 -0.8027 2.00000 275 -0.7833 2.00000 276 -0.7206 2.00000 277 -0.6899 2.00000 278 -0.6577 2.00000 279 -0.4907 2.00000 280 -0.4892 2.00000 281 5.3078 0.00000 282 5.5160 0.00000 283 5.7402 0.00000 284 5.7784 0.00000 285 5.8519 0.00000 286 5.9797 0.00000 287 6.1911 0.00000 288 6.4817 0.00000 289 6.7929 0.00000 290 6.8068 0.00000 291 6.9443 0.00000 292 7.0404 0.00000 293 7.0659 0.00000 294 7.1421 0.00000 295 7.1563 0.00000 296 7.1841 0.00000 297 7.1999 0.00000 298 7.2525 0.00000 299 7.2890 0.00000 300 7.3957 0.00000 301 7.4251 0.00000 302 7.5180 0.00000 303 7.5694 0.00000 304 7.5779 0.00000 305 7.5999 0.00000 306 7.6604 0.00000 307 7.6859 0.00000 308 7.7058 0.00000 309 7.7192 0.00000 310 7.8151 0.00000 311 7.8341 0.00000 312 7.8373 0.00000 313 7.8540 0.00000 314 7.9175 0.00000 315 7.9319 0.00000 316 7.9527 0.00000 317 8.0064 0.00000 318 8.0428 0.00000 319 8.0474 0.00000 320 8.0786 0.00000 321 8.0928 0.00000 322 8.1411 0.00000 323 8.1685 0.00000 324 8.2177 0.00000 325 8.2446 0.00000 326 8.2631 0.00000 327 8.2722 0.00000 328 8.3351 0.00000 329 8.3759 0.00000 330 8.4114 0.00000 331 8.4357 0.00000 332 8.4603 0.00000 333 8.5065 0.00000 334 8.5535 0.00000 335 8.5725 0.00000 336 8.5881 0.00000 337 8.6265 0.00000 338 8.6396 0.00000 339 8.6745 0.00000 340 8.6945 0.00000 341 8.7316 0.00000 342 8.7332 0.00000 343 8.7573 0.00000 344 8.8628 0.00000 345 8.8678 0.00000 346 8.9552 0.00000 347 8.9796 0.00000 348 8.9870 0.00000 349 9.0342 0.00000 350 9.0656 0.00000 351 9.0866 0.00000 352 9.1050 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 -14.710 0.097 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.097 -2.125 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.789 0.000 -0.000 -16.541 0.000 -0.000 -0.000 -0.001 0.000 -16.791 0.001 0.000 -16.543 0.001 -0.001 -0.001 -0.000 0.001 -16.790 -0.000 0.001 -16.542 -0.000 -0.000 -16.541 0.000 -0.000 -16.289 0.000 -0.000 -0.000 -0.001 0.000 -16.543 0.001 0.000 -16.291 0.000 -0.001 -0.001 -0.000 0.001 -16.542 -0.000 0.000 -16.290 -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 -0.011 -0.024 0.000 0.011 0.024 0.000 -0.000 0.001 -0.000 0.000 -0.006 0.208 0.000 0.066 0.011 0.000 -0.058 0.002 0.000 -0.000 -0.000 -0.001 0.001 0.000 0.000 3.227 0.000 0.000 -1.223 -0.000 0.000 0.031 0.005 0.000 0.000 0.000 -0.011 0.066 0.000 3.072 -0.032 -0.000 -1.098 0.034 0.000 -0.000 0.029 -0.013 -0.005 -0.024 0.011 0.000 -0.032 3.212 0.000 0.034 -1.220 0.000 0.000 -0.017 -0.010 -0.009 0.000 0.000 -1.223 -0.000 0.000 1.230 0.000 0.000 -0.024 -0.005 -0.000 -0.000 0.000 0.011 -0.058 -0.000 -1.098 0.034 0.000 1.133 -0.036 -0.000 0.000 -0.023 0.014 0.004 0.024 0.002 0.000 0.034 -1.220 0.000 -0.036 1.239 0.000 -0.000 0.013 0.009 0.010 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 0.029 -0.017 -0.000 -0.023 0.013 -0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 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 -0.009 0.000 0.004 0.010 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: 2924204 Edisp (eV): -12.37844 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.00090 1133.00090 1133.00090 Ewald -5216.28250 -8246.29406 -7133.78147 -0.00006 0.00008 381.97764 Hartree 6002.99479 3967.86558 4410.67596 0.00001 -0.00001 268.10602 E(xc) -2508.77367 -2513.49722 -2509.66279 0.00005 0.00000 1.12238 Local -9050.26778 -4203.37730 -5535.38077 0.00054 -0.00003 -633.59606 n-local -684.15821 -693.85978 -683.48895 0.00405 -0.00316 -2.40599 augment 157.08321 170.70169 155.42375 -0.00050 -0.00010 -0.29058 Kinetic 10180.27512 10400.15615 10176.67783 0.06654 -0.00069 -15.17292 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98520 -15.02672 -13.70920 -0.00000 0.00000 0.45004 ------------------------------------------------------------------------------------- Total -0.11335 -0.33077 -0.24474 -0.00000 -0.00000 0.19051 in kB -0.11916 -0.34773 -0.25729 -0.00000 -0.00000 0.20028 external pressure = -0.24 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1524.03 direct lattice vectors reciprocal lattice vectors 19.907111860 0.000000000 -0.233414710 0.050290674 -0.062475422 0.004892863 9.953555930 8.003147200 -0.116707350 0.000000000 0.124950844 0.000000000 -0.931745220 0.000000000 9.576824800 0.001225728 -0.000000000 0.104537995 length of vectors 19.908480229 12.772519773 9.622043567 0.080350920 0.124950844 0.104545181 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.432E-05 0.538E+02 0.124E+03 -.209E-05 -.542E+02 0.541E+00 0.000E+00 0.319E+00 -.115E-02 -.145E-06 0.167E-02 0.125E+03 -.432E-05 -.538E+02 -.124E+03 0.209E-05 0.542E+02 -.541E+00 0.000E+00 -.319E+00 0.115E-02 0.145E-06 -.167E-02 -.140E+03 0.310E-06 0.635E+02 0.140E+03 0.223E-05 -.636E+02 0.522E+00 0.000E+00 0.120E+00 -.361E-02 -.369E-07 -.378E-02 0.140E+03 -.310E-06 -.635E+02 -.140E+03 -.223E-05 0.636E+02 -.522E+00 0.000E+00 -.120E+00 0.361E-02 0.369E-07 0.378E-02 -.350E+02 -.733E+02 -.638E+02 0.345E+02 0.728E+02 0.643E+02 0.502E+00 0.523E+00 -.391E+00 -.290E-02 -.623E-03 -.400E-02 0.350E+02 -.733E+02 0.638E+02 -.345E+02 0.728E+02 -.643E+02 -.502E+00 0.523E+00 0.391E+00 0.290E-02 -.623E-03 0.400E-02 0.350E+02 0.733E+02 0.638E+02 -.345E+02 -.728E+02 -.643E+02 -.502E+00 -.523E+00 0.391E+00 0.290E-02 0.623E-03 0.400E-02 -.350E+02 0.733E+02 -.638E+02 0.345E+02 -.728E+02 0.643E+02 0.502E+00 -.523E+00 -.391E+00 -.290E-02 0.623E-03 -.400E-02 -.888E-11 -.102E-12 -.711E-12 -.144E-13 -.305E-14 0.516E-14 0.414E-24 0.000E+00 -.331E-23 0.793E-13 0.706E-13 0.115E-13 -.709E-13 0.763E-13 0.152E-13 0.214E-13 0.192E-13 -.241E-14 0.134E-23 0.000E+00 0.000E+00 -.168E-13 -.117E-12 -.861E-13 -.683E-13 0.986E-13 0.379E-14 -.636E-14 -.222E-14 -.141E-13 0.000E+00 0.000E+00 0.000E+00 0.468E-13 0.874E-13 -.119E-14 0.261E-11 0.974E-12 -.199E-11 0.210E-13 0.181E-13 0.231E-13 0.129E-23 0.000E+00 0.000E+00 -.119E-12 -.377E-13 -.219E-13 -.716E+00 0.336E-01 0.103E+01 0.698E+00 0.986E-01 -.134E+01 0.818E-02 -.128E+00 0.314E+00 -.285E-04 -.329E-03 0.145E-02 0.716E+00 0.336E-01 -.103E+01 -.698E+00 0.986E-01 0.134E+01 -.818E-02 -.128E+00 -.314E+00 0.285E-04 -.329E-03 -.145E-02 0.716E+00 -.336E-01 -.103E+01 -.698E+00 -.986E-01 0.134E+01 -.818E-02 0.128E+00 -.314E+00 0.285E-04 0.329E-03 -.145E-02 -.716E+00 -.336E-01 0.103E+01 0.698E+00 -.986E-01 -.134E+01 0.818E-02 0.128E+00 0.314E+00 -.285E-04 0.329E-03 0.145E-02 -.525E+02 0.547E+01 -.629E+01 0.516E+02 -.737E+01 0.678E+01 0.967E+00 0.191E+01 -.504E+00 -.324E-02 -.157E-02 -.581E-03 0.525E+02 0.547E+01 0.629E+01 -.516E+02 -.737E+01 -.678E+01 -.967E+00 0.191E+01 0.504E+00 0.324E-02 -.157E-02 0.581E-03 0.525E+02 -.547E+01 0.629E+01 -.516E+02 0.737E+01 -.678E+01 -.967E+00 -.191E+01 0.504E+00 0.324E-02 0.157E-02 0.581E-03 -.525E+02 -.547E+01 -.629E+01 0.516E+02 0.737E+01 0.678E+01 0.967E+00 -.191E+01 -.504E+00 -.324E-02 0.157E-02 -.581E-03 0.528E+02 -.477E+01 0.113E+02 -.554E+02 0.639E+01 -.113E+02 0.257E+01 -.162E+01 0.512E-01 0.706E-03 -.661E-03 -.386E-03 -.528E+02 -.477E+01 -.113E+02 0.554E+02 0.639E+01 0.113E+02 -.257E+01 -.162E+01 -.512E-01 -.706E-03 -.661E-03 0.386E-03 -.528E+02 0.477E+01 -.113E+02 0.554E+02 -.639E+01 0.113E+02 -.257E+01 0.162E+01 -.512E-01 -.706E-03 0.661E-03 0.386E-03 0.528E+02 0.477E+01 0.113E+02 -.554E+02 -.639E+01 -.113E+02 0.257E+01 0.162E+01 0.512E-01 0.706E-03 0.661E-03 -.386E-03 0.889E+01 -.149E-05 -.539E+02 -.924E+01 -.673E-06 0.541E+02 0.340E+00 0.000E+00 -.240E+00 -.268E-02 0.594E-07 0.364E-02 -.889E+01 0.149E-05 0.539E+02 0.924E+01 0.673E-06 -.541E+02 -.340E+00 0.000E+00 0.240E+00 0.268E-02 -.594E-07 -.364E-02 0.368E+02 -.111E-05 0.716E+02 -.373E+02 0.259E-05 -.720E+02 0.590E+00 0.542E-19 0.450E+00 -.594E-02 0.510E-07 -.300E-02 -.368E+02 0.111E-05 -.716E+02 0.373E+02 -.259E-05 0.720E+02 -.590E+00 -.542E-19 -.450E+00 0.594E-02 -.510E-07 0.300E-02 0.207E+02 -.815E+02 0.307E+02 -.210E+02 0.817E+02 -.312E+02 0.251E+00 -.121E+00 0.402E+00 -.142E-02 0.325E-03 0.212E-02 -.207E+02 -.815E+02 -.307E+02 0.210E+02 0.817E+02 0.312E+02 -.251E+00 -.121E+00 -.402E+00 0.142E-02 0.325E-03 -.212E-02 -.207E+02 0.815E+02 -.307E+02 0.210E+02 -.817E+02 0.312E+02 -.251E+00 0.121E+00 -.402E+00 0.142E-02 -.325E-03 -.212E-02 0.207E+02 0.815E+02 0.307E+02 -.210E+02 -.817E+02 -.312E+02 0.251E+00 0.121E+00 0.402E+00 -.142E-02 -.325E-03 0.212E-02 0.224E+02 -.229E+03 0.100E+03 -.321E+02 0.264E+03 -.120E+03 0.985E+01 -.354E+02 0.202E+02 -.213E-02 -.867E-03 -.234E-02 -.224E+02 -.229E+03 -.100E+03 0.321E+02 0.264E+03 0.120E+03 -.985E+01 -.354E+02 -.202E+02 0.213E-02 -.867E-03 0.234E-02 -.224E+02 0.229E+03 -.100E+03 0.321E+02 -.264E+03 0.120E+03 -.985E+01 0.354E+02 -.202E+02 0.213E-02 0.867E-03 0.234E-02 0.224E+02 0.229E+03 0.100E+03 -.321E+02 -.264E+03 -.120E+03 0.985E+01 0.354E+02 0.202E+02 -.213E-02 0.867E-03 -.234E-02 0.114E+02 0.235E+03 0.111E+03 -.198E+02 -.271E+03 -.133E+03 0.845E+01 0.362E+02 0.222E+02 -.379E-02 -.221E-02 0.129E-02 -.114E+02 0.235E+03 -.111E+03 0.198E+02 -.271E+03 0.133E+03 -.845E+01 0.362E+02 -.222E+02 0.379E-02 -.221E-02 -.129E-02 -.114E+02 -.235E+03 -.111E+03 0.198E+02 0.271E+03 0.133E+03 -.845E+01 -.362E+02 -.222E+02 0.379E-02 0.221E-02 -.129E-02 0.114E+02 -.235E+03 0.111E+03 -.198E+02 0.271E+03 -.133E+03 0.845E+01 -.362E+02 0.222E+02 -.379E-02 0.221E-02 0.129E-02 0.373E+02 0.152E+02 -.233E+03 -.516E+02 -.170E+02 0.274E+03 0.144E+02 0.188E+01 -.410E+02 -.289E-02 -.615E-03 -.263E-02 -.373E+02 0.152E+02 0.233E+03 0.516E+02 -.170E+02 -.274E+03 -.144E+02 0.188E+01 0.410E+02 0.289E-02 -.615E-03 0.263E-02 -.373E+02 -.152E+02 0.233E+03 0.516E+02 0.170E+02 -.274E+03 -.144E+02 -.188E+01 0.410E+02 0.289E-02 0.615E-03 0.263E-02 0.373E+02 -.152E+02 -.233E+03 -.516E+02 0.170E+02 0.274E+03 0.144E+02 -.188E+01 -.410E+02 -.289E-02 0.615E-03 -.263E-02 -.117E+02 -.202E+03 0.999E+02 0.338E+01 0.236E+03 -.116E+03 0.835E+01 -.340E+02 0.165E+02 -.296E-02 0.249E-03 0.989E-03 0.117E+02 -.202E+03 -.999E+02 -.338E+01 0.236E+03 0.116E+03 -.835E+01 -.340E+02 -.165E+02 0.296E-02 0.249E-03 -.989E-03 0.117E+02 0.202E+03 -.999E+02 -.338E+01 -.236E+03 0.116E+03 -.835E+01 0.340E+02 -.165E+02 0.296E-02 -.249E-03 -.989E-03 -.117E+02 0.202E+03 0.999E+02 0.338E+01 -.236E+03 -.116E+03 0.835E+01 0.340E+02 0.165E+02 -.296E-02 -.249E-03 0.989E-03 0.637E+01 0.194E+03 0.103E+03 -.167E+02 -.226E+03 -.119E+03 0.104E+02 0.320E+02 0.160E+02 -.227E-02 -.669E-03 -.176E-02 -.637E+01 0.194E+03 -.103E+03 0.167E+02 -.226E+03 0.119E+03 -.104E+02 0.320E+02 -.160E+02 0.227E-02 -.669E-03 0.176E-02 -.637E+01 -.194E+03 -.103E+03 0.167E+02 0.226E+03 0.119E+03 -.104E+02 -.320E+02 -.160E+02 0.227E-02 0.669E-03 0.176E-02 0.637E+01 -.194E+03 0.103E+03 -.167E+02 0.226E+03 -.119E+03 0.104E+02 -.320E+02 0.160E+02 -.227E-02 0.669E-03 -.176E-02 0.243E+02 -.145E+02 -.224E+03 -.369E+02 0.162E+02 0.263E+03 0.127E+02 -.166E+01 -.390E+02 -.347E-02 -.109E-02 0.334E-02 -.243E+02 -.145E+02 0.224E+03 0.369E+02 0.162E+02 -.263E+03 -.127E+02 -.166E+01 0.390E+02 0.347E-02 -.109E-02 -.334E-02 -.243E+02 0.145E+02 0.224E+03 0.369E+02 -.162E+02 -.263E+03 -.127E+02 0.166E+01 0.390E+02 0.347E-02 0.109E-02 -.334E-02 0.243E+02 0.145E+02 -.224E+03 -.369E+02 -.162E+02 0.263E+03 0.127E+02 0.166E+01 -.390E+02 -.347E-02 0.109E-02 0.334E-02 -.246E+03 -.466E+02 -.139E+02 0.286E+03 0.530E+02 0.181E+02 -.403E+02 -.635E+01 -.422E+01 -.245E-02 -.418E-03 -.653E-03 0.246E+03 -.466E+02 0.139E+02 -.286E+03 0.530E+02 -.181E+02 0.403E+02 -.635E+01 0.422E+01 0.245E-02 -.418E-03 0.653E-03 0.246E+03 0.466E+02 0.139E+02 -.286E+03 -.530E+02 -.181E+02 0.403E+02 0.635E+01 0.422E+01 0.245E-02 0.418E-03 0.653E-03 -.246E+03 0.466E+02 -.139E+02 0.286E+03 -.530E+02 0.181E+02 -.403E+02 0.635E+01 -.422E+01 -.245E-02 0.418E-03 -.653E-03 -.279E+03 0.181E+02 -.153E+01 0.326E+03 -.200E+02 0.254E+01 -.470E+02 0.190E+01 -.103E+01 -.195E-02 -.697E-03 -.467E-03 0.279E+03 0.181E+02 0.153E+01 -.326E+03 -.200E+02 -.254E+01 0.470E+02 0.190E+01 0.103E+01 0.195E-02 -.697E-03 0.467E-03 0.279E+03 -.181E+02 0.153E+01 -.326E+03 0.200E+02 -.254E+01 0.470E+02 -.190E+01 0.103E+01 0.195E-02 0.697E-03 0.467E-03 -.279E+03 -.181E+02 -.153E+01 0.326E+03 0.200E+02 0.254E+01 -.470E+02 -.190E+01 -.103E+01 -.195E-02 0.697E-03 -.467E-03 -.121E+02 -.765E-05 -.123E+03 -.294E+01 0.249E-05 0.911E+02 0.150E+02 0.000E+00 0.318E+02 -.265E-02 -.201E-07 0.462E-02 0.121E+02 0.765E-05 0.123E+03 0.294E+01 -.249E-05 -.911E+02 -.150E+02 0.000E+00 -.318E+02 0.265E-02 0.201E-07 -.462E-02 -.730E+00 0.208E-05 -.109E+03 -.338E+01 -.212E-05 0.755E+02 0.412E+01 0.000E+00 0.331E+02 -.161E-02 -.199E-07 -.331E-02 0.730E+00 -.208E-05 0.109E+03 0.338E+01 0.212E-05 -.755E+02 -.412E+01 0.000E+00 -.331E+02 0.161E-02 0.199E-07 0.331E-02 0.272E+02 0.526E+02 -.167E+01 -.319E+02 -.206E+02 -.825E+01 0.472E+01 -.320E+02 0.995E+01 -.221E-02 -.697E-03 -.255E-02 -.272E+02 0.526E+02 0.167E+01 0.319E+02 -.206E+02 0.825E+01 -.472E+01 -.320E+02 -.995E+01 0.221E-02 -.697E-03 0.255E-02 -.272E+02 -.526E+02 0.167E+01 0.319E+02 0.206E+02 0.825E+01 -.472E+01 0.320E+02 -.995E+01 0.221E-02 0.697E-03 0.255E-02 0.272E+02 -.526E+02 -.167E+01 -.319E+02 0.206E+02 -.825E+01 0.472E+01 0.320E+02 0.995E+01 -.221E-02 0.697E-03 -.255E-02 0.198E+02 -.108E+03 0.153E+03 -.552E+02 0.101E+03 -.170E+03 0.354E+02 0.644E+01 0.178E+02 -.231E-02 0.346E-03 0.266E-02 -.198E+02 -.108E+03 -.153E+03 0.552E+02 0.101E+03 0.170E+03 -.354E+02 0.644E+01 -.178E+02 0.231E-02 0.346E-03 -.266E-02 -.198E+02 0.108E+03 -.153E+03 0.552E+02 -.101E+03 0.170E+03 -.354E+02 -.644E+01 -.178E+02 0.231E-02 -.346E-03 -.266E-02 0.198E+02 0.108E+03 0.153E+03 -.552E+02 -.101E+03 -.170E+03 0.354E+02 -.644E+01 0.178E+02 -.231E-02 -.346E-03 0.266E-02 0.219E+02 0.988E+02 0.121E+03 -.581E+02 -.854E+02 -.125E+03 0.362E+02 -.134E+02 0.351E+01 -.252E-02 -.188E-02 -.528E-02 -.219E+02 0.988E+02 -.121E+03 0.581E+02 -.854E+02 0.125E+03 -.362E+02 -.134E+02 -.351E+01 0.252E-02 -.188E-02 0.528E-02 -.219E+02 -.988E+02 -.121E+03 0.581E+02 0.854E+02 0.125E+03 -.362E+02 0.134E+02 -.351E+01 0.252E-02 0.188E-02 0.528E-02 0.219E+02 -.988E+02 0.121E+03 -.581E+02 0.854E+02 -.125E+03 0.362E+02 0.134E+02 0.351E+01 -.252E-02 0.188E-02 -.528E-02 -.178E+02 0.334E+02 -.280E+02 0.397E+02 -.117E+02 0.410E+02 -.219E+02 -.218E+02 -.130E+02 -.192E-02 -.281E-03 0.333E-02 0.178E+02 0.334E+02 0.280E+02 -.397E+02 -.117E+02 -.410E+02 0.219E+02 -.218E+02 0.130E+02 0.192E-02 -.281E-03 -.333E-02 0.178E+02 -.334E+02 0.280E+02 -.397E+02 0.117E+02 -.410E+02 0.219E+02 0.218E+02 0.130E+02 0.192E-02 0.281E-03 -.333E-02 -.178E+02 -.334E+02 -.280E+02 0.397E+02 0.117E+02 0.410E+02 -.219E+02 0.218E+02 -.130E+02 -.192E-02 0.281E-03 0.333E-02 0.348E+02 -.494E-05 -.528E+02 -.632E+02 0.410E-08 0.298E+02 0.283E+02 0.000E+00 0.229E+02 -.333E-02 -.197E-07 -.264E-02 -.348E+02 0.494E-05 0.528E+02 0.632E+02 -.410E-08 -.298E+02 -.283E+02 0.000E+00 -.229E+02 0.333E-02 0.197E-07 0.264E-02 -.739E+02 -.416E-07 -.344E+02 0.818E+02 0.539E-06 0.356E+02 -.790E+01 0.000E+00 -.119E+01 -.981E-03 -.314E-08 0.640E-03 0.739E+02 0.416E-07 0.344E+02 -.818E+02 -.539E-06 -.356E+02 0.790E+01 0.000E+00 0.119E+01 0.981E-03 0.314E-08 -.640E-03 0.287E+02 -.382E-06 -.952E+02 -.324E+02 0.433E-06 0.103E+03 0.375E+01 0.000E+00 -.761E+01 -.387E-03 -.343E-09 0.871E-03 -.287E+02 0.382E-06 0.952E+02 0.324E+02 -.433E-06 -.103E+03 -.375E+01 0.000E+00 0.761E+01 0.387E-03 0.343E-09 -.871E-03 -.535E+02 -.102E-05 -.392E+02 0.603E+02 -.181E-06 0.421E+02 -.678E+01 -.212E-21 -.287E+01 -.549E-03 -.476E-08 -.505E-03 0.535E+02 0.102E-05 0.392E+02 -.603E+02 0.181E-06 -.421E+02 0.678E+01 0.212E-21 0.287E+01 0.549E-03 0.476E-08 0.505E-03 0.482E+02 -.249E-06 -.894E+02 -.534E+02 0.571E-07 0.961E+02 0.522E+01 0.847E-21 -.665E+01 0.121E-04 -.154E-09 -.462E-03 -.482E+02 0.249E-06 0.894E+02 0.534E+02 -.571E-07 -.961E+02 -.522E+01 -.847E-21 0.665E+01 -.121E-04 0.154E-09 0.462E-03 -.351E+02 0.279E+02 -.492E+02 0.394E+02 -.298E+02 0.545E+02 -.432E+01 0.195E+01 -.522E+01 -.468E-03 -.361E-04 -.841E-03 0.351E+02 0.279E+02 0.492E+02 -.394E+02 -.298E+02 -.545E+02 0.432E+01 0.195E+01 0.522E+01 0.468E-03 -.361E-04 0.841E-03 0.351E+02 -.279E+02 0.492E+02 -.394E+02 0.298E+02 -.545E+02 0.432E+01 -.195E+01 0.522E+01 0.468E-03 0.361E-04 0.841E-03 -.351E+02 -.279E+02 -.492E+02 0.394E+02 0.298E+02 0.545E+02 -.432E+01 -.195E+01 -.522E+01 -.468E-03 0.361E-04 -.841E-03 0.417E+02 0.647E+02 0.200E+02 -.459E+02 -.708E+02 -.219E+02 0.420E+01 0.607E+01 0.194E+01 -.424E-03 0.262E-04 -.273E-03 -.417E+02 0.647E+02 -.200E+02 0.459E+02 -.708E+02 0.219E+02 -.420E+01 0.607E+01 -.194E+01 0.424E-03 0.262E-04 0.273E-03 -.417E+02 -.647E+02 -.200E+02 0.459E+02 0.708E+02 0.219E+02 -.420E+01 -.607E+01 -.194E+01 0.424E-03 -.262E-04 0.273E-03 0.417E+02 -.647E+02 0.200E+02 -.459E+02 0.708E+02 -.219E+02 0.420E+01 -.607E+01 0.194E+01 -.424E-03 -.262E-04 -.273E-03 -.625E+02 -.184E+02 0.472E+02 0.695E+02 0.180E+02 -.509E+02 -.695E+01 0.413E+00 0.368E+01 -.783E-03 0.329E-04 0.379E-03 0.625E+02 -.184E+02 -.472E+02 -.695E+02 0.180E+02 0.509E+02 0.695E+01 0.413E+00 -.368E+01 0.783E-03 0.329E-04 -.379E-03 0.625E+02 0.184E+02 -.472E+02 -.695E+02 -.180E+02 0.509E+02 0.695E+01 -.413E+00 -.368E+01 0.783E-03 -.329E-04 -.379E-03 -.625E+02 0.184E+02 0.472E+02 0.695E+02 -.180E+02 -.509E+02 -.695E+01 -.413E+00 0.368E+01 -.783E-03 -.329E-04 0.379E-03 -.202E+02 -.457E+02 -.241E+02 0.216E+02 0.493E+02 0.310E+02 -.139E+01 -.355E+01 -.687E+01 -.525E-03 -.114E-03 0.403E-03 0.202E+02 -.457E+02 0.241E+02 -.216E+02 0.493E+02 -.310E+02 0.139E+01 -.355E+01 0.687E+01 0.525E-03 -.114E-03 -.403E-03 0.202E+02 0.457E+02 0.241E+02 -.216E+02 -.493E+02 -.310E+02 0.139E+01 0.355E+01 0.687E+01 0.525E-03 0.114E-03 -.403E-03 -.202E+02 0.457E+02 -.241E+02 0.216E+02 -.493E+02 0.310E+02 -.139E+01 0.355E+01 -.687E+01 -.525E-03 0.114E-03 0.403E-03 -.523E+02 0.282E+02 0.661E+02 0.579E+02 -.289E+02 -.723E+02 -.559E+01 0.685E+00 0.622E+01 -.873E-03 -.289E-03 -.299E-03 0.523E+02 0.282E+02 -.661E+02 -.579E+02 -.289E+02 0.723E+02 0.559E+01 0.685E+00 -.622E+01 0.873E-03 -.289E-03 0.299E-03 0.523E+02 -.282E+02 -.661E+02 -.579E+02 0.289E+02 0.723E+02 0.559E+01 -.685E+00 -.622E+01 0.873E-03 0.289E-03 0.299E-03 -.523E+02 -.282E+02 0.661E+02 0.579E+02 0.289E+02 -.723E+02 -.559E+01 -.685E+00 0.622E+01 -.873E-03 0.289E-03 -.299E-03 -.296E+02 0.495E+02 -.227E+02 0.322E+02 -.534E+02 0.291E+02 -.256E+01 0.394E+01 -.638E+01 -.549E-03 -.139E-04 -.133E-02 0.296E+02 0.495E+02 0.227E+02 -.322E+02 -.534E+02 -.291E+02 0.256E+01 0.394E+01 0.638E+01 0.549E-03 -.139E-04 0.133E-02 0.296E+02 -.495E+02 0.227E+02 -.322E+02 0.534E+02 -.291E+02 0.256E+01 -.394E+01 0.638E+01 0.549E-03 0.139E-04 0.133E-02 -.296E+02 -.495E+02 -.227E+02 0.322E+02 0.534E+02 0.291E+02 -.256E+01 -.394E+01 -.638E+01 -.549E-03 0.139E-04 -.133E-02 -.206E+01 0.803E+02 -.251E+01 0.270E+01 -.880E+02 0.186E+01 -.660E+00 0.769E+01 0.644E+00 -.433E-03 0.150E-03 0.557E-03 0.206E+01 0.803E+02 0.251E+01 -.270E+01 -.880E+02 -.186E+01 0.660E+00 0.769E+01 -.644E+00 0.433E-03 0.150E-03 -.557E-03 0.206E+01 -.803E+02 0.251E+01 -.270E+01 0.880E+02 -.186E+01 0.660E+00 -.769E+01 -.644E+00 0.433E-03 -.150E-03 -.557E-03 -.206E+01 -.803E+02 -.251E+01 0.270E+01 0.880E+02 0.186E+01 -.660E+00 -.769E+01 0.644E+00 -.433E-03 -.150E-03 0.557E-03 0.464E+02 -.119E+02 0.215E+02 -.533E+02 0.137E+02 -.253E+02 0.678E+01 -.189E+01 0.379E+01 -.619E-03 -.122E-03 0.592E-03 -.464E+02 -.119E+02 -.215E+02 0.533E+02 0.137E+02 0.253E+02 -.678E+01 -.189E+01 -.379E+01 0.619E-03 -.122E-03 -.592E-03 -.464E+02 0.119E+02 -.215E+02 0.533E+02 -.137E+02 0.253E+02 -.678E+01 0.189E+01 -.379E+01 0.619E-03 0.122E-03 -.592E-03 0.464E+02 0.119E+02 0.215E+02 -.533E+02 -.137E+02 -.253E+02 0.678E+01 0.189E+01 0.379E+01 -.619E-03 0.122E-03 0.592E-03 -.594E+02 -.951E-07 0.153E+02 0.665E+02 0.165E-06 -.178E+02 -.709E+01 0.662E-23 0.245E+01 -.690E-03 -.580E-08 -.243E-03 0.594E+02 0.951E-07 -.153E+02 -.665E+02 -.165E-06 0.178E+02 0.709E+01 -.132E-22 -.245E+01 0.690E-03 0.580E-08 0.243E-03 0.133E+02 -.106E-06 -.801E+02 -.137E+02 -.119E-07 0.882E+02 0.417E+00 0.424E-21 -.814E+01 -.457E-03 0.101E-08 -.583E-03 -.133E+02 0.106E-06 0.801E+02 0.137E+02 0.119E-07 -.882E+02 -.417E+00 -.424E-21 0.814E+01 0.457E-03 -.101E-08 0.583E-03 ----------------------------------------------------------------------------------------------- -.138E-09 -.201E-09 0.620E-10 -.327E-12 0.174E-12 0.242E-12 0.799E-14 -.888E-15 0.355E-14 0.989E-12 0.174E-11 -.151E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45220 0.00000 3.86916 -0.011906 0.000000 -0.001268 5.52316 0.00000 5.47425 0.011906 0.000000 0.001268 2.91602 0.00000 8.84769 0.002910 0.000000 0.008105 16.05935 0.00000 0.49572 -0.002910 0.000000 -0.008105 23.01401 4.92533 7.77645 -0.002132 -0.003974 0.001871 15.86847 4.92533 1.33355 0.002132 -0.003974 -0.001871 5.91491 3.07782 1.45026 0.002132 0.003974 -0.001871 13.06046 3.07782 7.89315 -0.002132 0.003974 0.001871 9.48768 0.00000 4.67171 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.51091 4.00157 4.73006 0.000000 0.000000 0.000000 14.46446 4.00157 4.61335 0.000000 0.000000 0.000000 19.71201 4.01448 2.13369 -0.009814 -0.015194 0.005471 19.17047 4.01448 6.97631 0.009814 -0.015194 -0.005471 9.21692 3.98867 7.09302 0.009814 0.015194 -0.005471 9.75845 3.98867 2.25039 -0.009814 0.015194 0.005471 21.34021 5.26440 4.69854 0.004037 0.000201 0.002784 17.54227 5.26440 4.41146 -0.004037 0.000201 -0.002784 7.58871 2.73875 4.52816 -0.004037 -0.000201 -0.002784 11.38665 2.73875 4.81525 0.004037 -0.000201 0.002784 17.04658 2.75242 9.25865 -0.000668 -0.009760 -0.001243 21.83590 2.75242 -0.14866 0.000668 -0.009760 0.001243 11.88235 5.25072 -0.03195 0.000668 0.009760 0.001243 7.09302 5.25072 9.37536 -0.000668 0.009760 -0.001243 3.91797 0.00000 2.53512 -0.009314 0.000000 0.003326 15.05740 0.00000 6.80829 0.009314 0.000000 -0.003326 2.22820 0.00000 5.74083 -0.000019 0.000000 0.009377 16.74717 0.00000 3.60258 0.000019 0.000000 -0.009377 23.44856 6.20862 1.01382 -0.006462 0.004243 -0.001843 15.43392 6.20862 8.09617 0.006462 0.004243 0.001843 5.48036 1.79452 8.21288 0.006462 -0.004243 0.001843 13.49500 1.79452 1.13053 -0.006462 -0.004243 -0.001843 20.44482 3.86713 8.55808 0.001373 -0.017161 0.017719 18.43765 3.86713 0.55191 -0.001373 -0.017161 -0.017719 8.48410 4.13602 0.66862 -0.001373 0.017161 -0.017719 10.49127 4.13602 8.67479 0.001373 0.017161 0.017719 20.93871 4.15569 3.80489 -0.005035 0.002552 0.003766 17.94377 4.15569 5.30511 0.005035 0.002552 -0.003766 7.99022 3.84745 5.42181 0.005035 -0.002552 -0.003766 10.98515 3.84745 3.92160 -0.005035 -0.002552 0.003766 20.75373 5.08050 6.04045 -0.001820 -0.000853 -0.002296 18.12875 5.08050 3.06954 0.001820 -0.000853 0.002296 8.17519 2.92265 3.18625 0.001820 0.000853 0.002296 10.80017 2.92265 6.15716 -0.001820 0.000853 -0.002296 20.89804 6.57656 4.10606 -0.004520 0.001762 -0.000726 17.98444 6.57656 5.00394 0.004520 0.001762 0.000726 8.03088 1.42659 5.12065 0.004520 -0.001762 0.000726 10.94448 1.42659 4.22276 -0.004520 -0.001762 -0.000726 20.38164 1.45230 8.85096 0.008215 0.021570 0.013500 18.50084 1.45230 0.25904 -0.008215 0.021570 -0.013500 8.54728 6.55085 0.37575 -0.008215 -0.021570 -0.013500 10.42809 6.55085 8.96766 0.008215 -0.021570 0.013500 21.29999 2.95403 1.22848 0.004048 -0.003819 -0.009745 17.58248 2.95403 7.88151 -0.004048 -0.003819 0.009745 7.62893 5.04912 7.99822 -0.004048 0.003819 0.009745 11.34644 5.04912 1.34519 0.004048 0.003819 -0.009745 22.82692 5.33670 4.80797 0.011789 -0.004924 -0.001867 16.05556 5.33670 4.30203 -0.011789 -0.004924 0.001867 6.10201 2.66645 4.41874 -0.011789 0.004924 0.001867 12.87336 2.66645 4.92468 0.011789 0.004924 -0.001867 3.39853 2.68933 0.10241 -0.005999 -0.003371 0.002293 15.57684 2.68933 9.24100 0.005999 -0.003371 -0.002293 25.53040 5.31382 9.12430 0.005999 0.003371 -0.002293 13.35208 5.31382 -0.01430 -0.005999 0.003371 0.002293 0.76681 0.00000 1.92545 0.008057 0.000000 0.013535 18.20856 0.00000 7.41796 -0.008057 -0.000000 -0.013535 10.01294 0.00000 6.63247 0.005768 0.000000 0.006681 8.96242 0.00000 2.71094 -0.005768 0.000000 -0.006681 3.63316 2.72142 6.09888 0.011223 0.009899 -0.002817 15.34221 2.72142 3.24453 -0.011223 0.009899 0.002817 25.29577 5.28172 3.12783 -0.011223 -0.009899 0.002817 13.58671 5.28172 5.98217 0.011223 -0.009899 -0.002817 20.44353 5.83283 1.46262 -0.003415 0.007445 0.001882 18.43895 5.83283 7.64738 0.003415 0.007445 -0.001882 8.48540 2.17032 7.76409 0.003415 -0.007445 -0.001882 10.48997 2.17032 1.57932 -0.003415 -0.007445 0.001882 19.82340 2.18592 6.22159 -0.016148 -0.000231 -0.014643 19.05908 2.18592 2.88841 0.016148 -0.000231 0.014643 9.10552 5.81722 3.00511 0.016148 0.000231 0.014643 9.86984 5.81722 6.33830 -0.016148 0.000231 -0.014643 3.61349 3.00253 3.17855 -0.002826 -0.001132 0.004496 15.36188 3.00253 6.16486 0.002826 -0.001132 -0.004496 25.31543 5.00062 6.04815 0.002826 0.001132 -0.004496 13.56705 5.00062 3.06185 -0.002826 0.001132 0.004496 12.27733 0.00000 7.93030 -0.001125 0.000000 -0.008401 6.69804 0.00000 1.41311 0.001125 -0.000000 0.008401 1.73738 0.00000 2.08780 -0.013288 0.000000 0.005971 17.23798 0.00000 7.25561 0.013288 0.000000 -0.005971 0.34843 0.00000 2.80227 -0.017496 0.000000 0.004154 18.62694 0.00000 6.54114 0.017496 0.000000 -0.004154 10.92709 0.00000 7.03559 0.013716 0.000000 -0.001395 8.04827 0.00000 2.30782 -0.013716 0.000000 0.001395 9.41704 0.00000 7.39960 -0.010731 0.000000 0.004880 9.55833 0.00000 1.94381 0.010731 0.000000 -0.004880 4.24440 2.42040 6.83862 0.002964 0.007139 0.006375 14.73097 2.42040 2.50479 -0.002964 0.007139 -0.006375 24.68453 5.58275 2.38808 -0.002964 -0.007139 -0.006375 14.19795 5.58275 6.72192 0.002964 -0.007139 0.006375 3.10128 1.91967 5.85604 0.001733 0.005072 0.010748 15.87408 1.91967 3.48737 -0.001733 0.005072 -0.010748 25.82764 6.08348 3.37066 -0.001733 -0.005072 -0.010748 13.05484 6.08348 5.73933 0.001733 -0.005072 0.010748 21.32710 5.78374 1.02248 0.004919 -0.000364 0.002977 17.55538 5.78374 8.08752 -0.004919 -0.000364 -0.002977 7.60182 2.21941 8.20423 -0.004919 0.000364 -0.002977 11.37354 2.21941 1.13918 0.004919 0.000364 0.002977 20.64038 6.27562 2.32419 -0.006715 -0.005054 0.008104 18.24210 6.27562 6.78580 0.006715 -0.005054 -0.008104 8.28854 1.72752 6.90251 0.006715 0.005054 -0.008104 10.68682 1.72752 2.44090 -0.006715 0.005054 0.008104 20.49030 2.10250 5.51572 0.009632 0.010360 0.001468 18.39218 2.10250 3.59428 -0.009632 0.010360 -0.001468 8.43863 5.90064 3.71098 -0.009632 -0.010360 -0.001468 10.53674 5.90064 5.63243 0.009632 -0.010360 0.001468 20.16665 1.69173 7.00509 0.013039 0.011002 -0.018083 18.71582 1.69173 2.10490 -0.013039 0.011002 0.018083 8.76227 6.31141 2.22161 -0.013039 -0.011002 0.018083 10.21310 6.31141 7.12180 0.013039 -0.011002 -0.018083 3.68905 2.01999 3.09058 0.002379 0.000797 0.003131 15.28632 2.01999 6.25283 -0.002379 0.000797 -0.003131 25.23987 5.98315 6.13612 -0.002379 -0.000797 -0.003131 13.64261 5.98315 2.97387 0.002379 -0.000797 0.003131 22.68148 3.22326 2.47540 -0.005001 -0.010600 -0.000336 16.20100 3.22326 6.63460 0.005001 -0.010600 0.000336 6.24744 4.77989 6.75131 0.005001 0.010600 0.000336 12.72793 4.77989 2.59210 -0.005001 0.010600 -0.000336 13.22450 0.00000 7.63408 0.003434 0.000000 -0.006330 5.75087 0.00000 1.70933 -0.003434 0.000000 0.006330 12.25396 0.00000 8.91093 0.003931 0.000000 -0.003564 6.72141 0.00000 0.43248 -0.003931 0.000000 0.003564 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7254242026 eV energy without entropy= -689.7254242026 energy(sigma->0) = -689.72542420 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.2975960E-02 (-0.1565569E-01) number of electron 560.0000030 magnetization augmentation part 35.0881630 magnetization free energy = -0.677344012801E+03 energy without entropy= -0.677344012801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1029260E-03 (-0.4301699E-03) number of electron 560.0000030 magnetization augmentation part 35.0956579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2663 1.2663 free energy = -0.677344115727E+03 energy without entropy= -0.677344115727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.7935375E-04 (-0.2756099E-04) number of electron 560.0000030 magnetization augmentation part 35.0986105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5476 1.0374 2.0579 free energy = -0.677344036373E+03 energy without entropy= -0.677344036373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5375055E-05 (-0.8119103E-05) number of electron 560.0000030 magnetization augmentation part 35.0986105 magnetization free energy = -0.677344030998E+03 energy without entropy= -0.677344030998E+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 -35.5036 2 -35.5036 3 -35.1477 4 -35.1477 5 -35.0405 6 -35.0405 7 -35.0405 8 -35.0405 9 -39.0895 10 -39.1832 11 -39.0379 12 -39.0379 13 -39.0332 14 -39.0332 15 -39.0332 16 -39.0332 17 -95.1224 18 -95.1224 19 -95.1224 20 -95.1224 21 -94.8495 22 -94.8495 23 -94.8495 24 -94.8495 25 -93.8675 26 -93.8675 27 -93.3573 28 -93.3573 29 -93.2239 30 -93.2239 31 -93.2239 32 -93.2239 33 -74.4160 34 -74.4160 35 -74.4160 36 -74.4160 37 -74.6179 38 -74.6179 39 -74.6179 40 -74.6179 41 -74.6114 42 -74.6114 43 -74.6114 44 -74.6114 45 -74.7979 46 -74.7979 47 -74.7979 48 -74.7979 49 -74.6065 50 -74.6065 51 -74.6065 52 -74.6065 53 -74.5032 54 -74.5032 55 -74.5032 56 -74.5032 57 -74.6938 58 -74.6938 59 -74.6938 60 -74.6938 61 -74.1741 62 -74.1741 63 -74.1741 64 -74.1741 65 -75.1940 66 -75.1940 67 -74.8540 68 -74.8540 69 -75.0869 70 -75.0869 71 -75.0869 72 -75.0869 73 -74.8661 74 -74.8661 75 -74.8661 76 -74.8661 77 -75.2799 78 -75.2799 79 -75.2799 80 -75.2799 81 -75.1310 82 -75.1310 83 -75.1310 84 -75.1310 85 -75.0464 86 -75.0464 87 -38.7181 88 -38.7181 89 -39.0959 90 -39.0959 91 -38.0114 92 -38.0114 93 -38.9369 94 -38.9369 95 -38.2464 96 -38.2464 97 -38.2464 98 -38.2464 99 -38.5537 100 -38.5537 101 -38.5537 102 -38.5537 103 -38.2744 104 -38.2744 105 -38.2744 106 -38.2744 107 -38.5001 108 -38.5001 109 -38.5001 110 -38.5001 111 -39.0444 112 -39.0443 113 -39.0444 114 -39.0443 115 -38.7234 116 -38.7233 117 -38.7234 118 -38.7233 119 -38.6282 120 -38.6281 121 -38.6282 122 -38.6281 123 -38.4818 124 -38.4818 125 -38.4818 126 -38.4818 127 -38.5603 128 -38.5603 129 -38.7173 130 -38.7173 E-fermi : -0.2256 XC(G=0): -8.5451 alpha+bet : -7.7323 Fermi energy: -0.2255738880 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2205 2.00000 2 -28.2205 2.00000 3 -27.8815 2.00000 4 -27.8814 2.00000 5 -27.7699 2.00000 6 -27.7699 2.00000 7 -27.7638 2.00000 8 -27.7637 2.00000 9 -23.5495 2.00000 10 -23.5404 2.00000 11 -23.4847 2.00000 12 -23.4815 2.00000 13 -23.2677 2.00000 14 -23.2620 2.00000 15 -23.2069 2.00000 16 -23.2024 2.00000 17 -20.0633 2.00000 18 -20.0398 2.00000 19 -19.9896 2.00000 20 -19.9712 2.00000 21 -19.9194 2.00000 22 -19.8939 2.00000 23 -19.8938 2.00000 24 -19.8936 2.00000 25 -19.8305 2.00000 26 -19.8143 2.00000 27 -19.8066 2.00000 28 -19.8048 2.00000 29 -19.7002 2.00000 30 -19.6961 2.00000 31 -19.6819 2.00000 32 -19.6787 2.00000 33 -19.6699 2.00000 34 -19.6499 2.00000 35 -19.6491 2.00000 36 -19.6414 2.00000 37 -19.4057 2.00000 38 -19.3596 2.00000 39 -19.3560 2.00000 40 -19.3483 2.00000 41 -19.3111 2.00000 42 -19.3103 2.00000 43 -19.3011 2.00000 44 -19.2961 2.00000 45 -19.2769 2.00000 46 -19.2729 2.00000 47 -19.2151 2.00000 48 -19.2079 2.00000 49 -19.1892 2.00000 50 -19.1454 2.00000 51 -19.1122 2.00000 52 -19.0845 2.00000 53 -19.0791 2.00000 54 -19.0736 2.00000 55 -19.0259 2.00000 56 -19.0221 2.00000 57 -19.0189 2.00000 58 -19.0088 2.00000 59 -18.9683 2.00000 60 -18.9486 2.00000 61 -18.9108 2.00000 62 -18.8881 2.00000 63 -13.5225 2.00000 64 -13.5211 2.00000 65 -12.9809 2.00000 66 -12.9745 2.00000 67 -12.9346 2.00000 68 -12.9314 2.00000 69 -12.8406 2.00000 70 -12.8374 2.00000 71 -11.7238 2.00000 72 -11.7238 2.00000 73 -11.7210 2.00000 74 -11.7193 2.00000 75 -11.6937 2.00000 76 -11.6936 2.00000 77 -11.4149 2.00000 78 -11.4116 2.00000 79 -11.3844 2.00000 80 -11.3811 2.00000 81 -11.3740 2.00000 82 -11.3735 2.00000 83 -11.3462 2.00000 84 -11.3392 2.00000 85 -11.3156 2.00000 86 -11.3108 2.00000 87 -11.2857 2.00000 88 -11.2821 2.00000 89 -11.2595 2.00000 90 -11.2560 2.00000 91 -11.2552 2.00000 92 -11.2546 2.00000 93 -11.2433 2.00000 94 -11.2421 2.00000 95 -9.5911 2.00000 96 -9.4208 2.00000 97 -9.3879 2.00000 98 -9.2424 2.00000 99 -9.2173 2.00000 100 -9.0041 2.00000 101 -8.9954 2.00000 102 -8.8421 2.00000 103 -8.1129 2.00000 104 -7.9865 2.00000 105 -7.8954 2.00000 106 -7.8523 2.00000 107 -7.8384 2.00000 108 -7.8181 2.00000 109 -7.7665 2.00000 110 -7.7597 2.00000 111 -7.7285 2.00000 112 -7.6504 2.00000 113 -7.6430 2.00000 114 -7.6143 2.00000 115 -7.5955 2.00000 116 -7.5671 2.00000 117 -7.5422 2.00000 118 -7.5135 2.00000 119 -7.4679 2.00000 120 -7.4613 2.00000 121 -7.4086 2.00000 122 -7.3308 2.00000 123 -7.3185 2.00000 124 -7.2026 2.00000 125 -7.1281 2.00000 126 -7.1197 2.00000 127 -7.0908 2.00000 128 -7.0220 2.00000 129 -6.9129 2.00000 130 -6.8790 2.00000 131 -6.7802 2.00000 132 -6.7706 2.00000 133 -6.7335 2.00000 134 -6.7204 2.00000 135 -6.6753 2.00000 136 -6.6276 2.00000 137 -6.5319 2.00000 138 -6.5139 2.00000 139 -6.5028 2.00000 140 -6.3890 2.00000 141 -6.3774 2.00000 142 -6.3656 2.00000 143 -6.2396 2.00000 144 -6.2321 2.00000 145 -6.0882 2.00000 146 -6.0862 2.00000 147 -5.8957 2.00000 148 -5.8564 2.00000 149 -5.4936 2.00000 150 -5.4564 2.00000 151 -5.3152 2.00000 152 -5.2938 2.00000 153 -5.0912 2.00000 154 -5.0534 2.00000 155 -5.0336 2.00000 156 -4.9745 2.00000 157 -4.9736 2.00000 158 -4.8109 2.00000 159 -4.7089 2.00000 160 -4.6893 2.00000 161 -4.6820 2.00000 162 -4.5828 2.00000 163 -4.5643 2.00000 164 -4.5169 2.00000 165 -4.4812 2.00000 166 -4.4503 2.00000 167 -4.2974 2.00000 168 -4.2831 2.00000 169 -3.9295 2.00000 170 -3.8543 2.00000 171 -3.8271 2.00000 172 -3.7806 2.00000 173 -3.7526 2.00000 174 -3.7281 2.00000 175 -3.6487 2.00000 176 -3.6186 2.00000 177 -3.6048 2.00000 178 -3.5816 2.00000 179 -3.5381 2.00000 180 -3.4897 2.00000 181 -3.4015 2.00000 182 -3.4005 2.00000 183 -3.3970 2.00000 184 -3.3716 2.00000 185 -3.3317 2.00000 186 -3.3163 2.00000 187 -3.2893 2.00000 188 -3.2603 2.00000 189 -3.2584 2.00000 190 -3.2336 2.00000 191 -3.1736 2.00000 192 -3.1297 2.00000 193 -3.1056 2.00000 194 -3.0846 2.00000 195 -3.0525 2.00000 196 -2.9802 2.00000 197 -2.9764 2.00000 198 -2.9569 2.00000 199 -2.9452 2.00000 200 -2.8900 2.00000 201 -2.8768 2.00000 202 -2.7991 2.00000 203 -2.7427 2.00000 204 -2.7331 2.00000 205 -2.7203 2.00000 206 -2.6968 2.00000 207 -2.6754 2.00000 208 -2.6544 2.00000 209 -2.5460 2.00000 210 -2.5303 2.00000 211 -2.4332 2.00000 212 -2.4031 2.00000 213 -2.3882 2.00000 214 -2.3858 2.00000 215 -2.3107 2.00000 216 -2.3029 2.00000 217 -2.2896 2.00000 218 -2.2399 2.00000 219 -2.2034 2.00000 220 -2.1427 2.00000 221 -2.0827 2.00000 222 -2.0808 2.00000 223 -2.0600 2.00000 224 -1.9373 2.00000 225 -1.9321 2.00000 226 -1.9198 2.00000 227 -1.9094 2.00000 228 -1.8861 2.00000 229 -1.6946 2.00000 230 -1.6908 2.00000 231 -1.6764 2.00000 232 -1.6614 2.00000 233 -1.6263 2.00000 234 -1.6229 2.00000 235 -1.5478 2.00000 236 -1.5188 2.00000 237 -1.4271 2.00000 238 -1.4189 2.00000 239 -1.4053 2.00000 240 -1.3435 2.00000 241 -1.3107 2.00000 242 -1.3097 2.00000 243 -1.3063 2.00000 244 -1.2996 2.00000 245 -1.2768 2.00000 246 -1.2299 2.00000 247 -1.2234 2.00000 248 -1.2025 2.00000 249 -1.1990 2.00000 250 -1.1664 2.00000 251 -1.1425 2.00000 252 -1.1146 2.00000 253 -1.1060 2.00000 254 -1.0779 2.00000 255 -1.0771 2.00000 256 -1.0647 2.00000 257 -1.0411 2.00000 258 -1.0376 2.00000 259 -1.0304 2.00000 260 -1.0160 2.00000 261 -0.9904 2.00000 262 -0.9827 2.00000 263 -0.9744 2.00000 264 -0.9739 2.00000 265 -0.9705 2.00000 266 -0.9609 2.00000 267 -0.9039 2.00000 268 -0.8891 2.00000 269 -0.8704 2.00000 270 -0.8521 2.00000 271 -0.8104 2.00000 272 -0.8063 2.00000 273 -0.8019 2.00000 274 -0.7887 2.00000 275 -0.7117 2.00000 276 -0.7081 2.00000 277 -0.6959 2.00000 278 -0.6845 2.00000 279 -0.4915 2.00000 280 -0.4815 2.00000 281 4.4738 0.00000 282 5.6080 0.00000 283 5.7901 0.00000 284 6.1163 0.00000 285 6.2221 0.00000 286 6.3817 0.00000 287 6.4425 0.00000 288 6.4907 0.00000 289 6.6377 0.00000 290 6.7321 0.00000 291 6.8334 0.00000 292 6.9312 0.00000 293 6.9801 0.00000 294 7.0232 0.00000 295 7.1604 0.00000 296 7.1618 0.00000 297 7.1619 0.00000 298 7.2689 0.00000 299 7.3764 0.00000 300 7.4711 0.00000 301 7.4970 0.00000 302 7.5156 0.00000 303 7.5886 0.00000 304 7.5991 0.00000 305 7.6001 0.00000 306 7.6055 0.00000 307 7.6334 0.00000 308 7.7353 0.00000 309 7.7474 0.00000 310 7.8034 0.00000 311 7.8326 0.00000 312 7.8396 0.00000 313 7.8731 0.00000 314 7.9533 0.00000 315 7.9566 0.00000 316 7.9711 0.00000 317 7.9949 0.00000 318 8.0031 0.00000 319 8.0333 0.00000 320 8.0715 0.00000 321 8.0887 0.00000 322 8.1060 0.00000 323 8.1530 0.00000 324 8.2230 0.00000 325 8.2666 0.00000 326 8.2713 0.00000 327 8.2799 0.00000 328 8.3204 0.00000 329 8.3839 0.00000 330 8.4248 0.00000 331 8.4594 0.00000 332 8.5005 0.00000 333 8.5171 0.00000 334 8.5265 0.00000 335 8.5302 0.00000 336 8.5657 0.00000 337 8.6086 0.00000 338 8.6214 0.00000 339 8.7080 0.00000 340 8.7215 0.00000 341 8.7490 0.00000 342 8.7619 0.00000 343 8.7835 0.00000 344 8.8132 0.00000 345 8.8146 0.00000 346 8.8676 0.00000 347 8.8999 0.00000 348 8.9368 0.00000 349 8.9557 0.00000 350 9.0456 0.00000 351 9.0656 0.00000 352 9.1164 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2205 2.00000 2 -28.2205 2.00000 3 -27.8815 2.00000 4 -27.8814 2.00000 5 -27.7699 2.00000 6 -27.7699 2.00000 7 -27.7638 2.00000 8 -27.7638 2.00000 9 -23.5487 2.00000 10 -23.5411 2.00000 11 -23.4854 2.00000 12 -23.4807 2.00000 13 -23.2681 2.00000 14 -23.2616 2.00000 15 -23.2064 2.00000 16 -23.2028 2.00000 17 -20.0632 2.00000 18 -20.0393 2.00000 19 -19.9899 2.00000 20 -19.9727 2.00000 21 -19.9153 2.00000 22 -19.8984 2.00000 23 -19.8935 2.00000 24 -19.8913 2.00000 25 -19.8314 2.00000 26 -19.8151 2.00000 27 -19.8058 2.00000 28 -19.8056 2.00000 29 -19.6985 2.00000 30 -19.6975 2.00000 31 -19.6853 2.00000 32 -19.6757 2.00000 33 -19.6680 2.00000 34 -19.6540 2.00000 35 -19.6453 2.00000 36 -19.6423 2.00000 37 -19.4035 2.00000 38 -19.3617 2.00000 39 -19.3561 2.00000 40 -19.3498 2.00000 41 -19.3155 2.00000 42 -19.3061 2.00000 43 -19.2991 2.00000 44 -19.2986 2.00000 45 -19.2771 2.00000 46 -19.2703 2.00000 47 -19.2217 2.00000 48 -19.2047 2.00000 49 -19.1812 2.00000 50 -19.1511 2.00000 51 -19.1107 2.00000 52 -19.0846 2.00000 53 -19.0788 2.00000 54 -19.0748 2.00000 55 -19.0264 2.00000 56 -19.0216 2.00000 57 -19.0192 2.00000 58 -19.0082 2.00000 59 -18.9682 2.00000 60 -18.9485 2.00000 61 -18.9109 2.00000 62 -18.8882 2.00000 63 -13.5218 2.00000 64 -13.5217 2.00000 65 -12.9781 2.00000 66 -12.9776 2.00000 67 -12.9332 2.00000 68 -12.9328 2.00000 69 -12.8390 2.00000 70 -12.8386 2.00000 71 -11.7241 2.00000 72 -11.7237 2.00000 73 -11.7204 2.00000 74 -11.7198 2.00000 75 -11.6937 2.00000 76 -11.6936 2.00000 77 -11.4134 2.00000 78 -11.4133 2.00000 79 -11.3838 2.00000 80 -11.3835 2.00000 81 -11.3731 2.00000 82 -11.3727 2.00000 83 -11.3430 2.00000 84 -11.3430 2.00000 85 -11.3129 2.00000 86 -11.3129 2.00000 87 -11.2839 2.00000 88 -11.2838 2.00000 89 -11.2582 2.00000 90 -11.2579 2.00000 91 -11.2548 2.00000 92 -11.2547 2.00000 93 -11.2427 2.00000 94 -11.2427 2.00000 95 -9.5788 2.00000 96 -9.4546 2.00000 97 -9.3721 2.00000 98 -9.2550 2.00000 99 -9.1748 2.00000 100 -9.0578 2.00000 101 -8.9600 2.00000 102 -8.8499 2.00000 103 -8.1041 2.00000 104 -7.9878 2.00000 105 -7.9348 2.00000 106 -7.8390 2.00000 107 -7.8218 2.00000 108 -7.8118 2.00000 109 -7.7654 2.00000 110 -7.7651 2.00000 111 -7.7035 2.00000 112 -7.7011 2.00000 113 -7.5984 2.00000 114 -7.5976 2.00000 115 -7.5900 2.00000 116 -7.5783 2.00000 117 -7.5413 2.00000 118 -7.5355 2.00000 119 -7.4668 2.00000 120 -7.4586 2.00000 121 -7.3967 2.00000 122 -7.3469 2.00000 123 -7.2768 2.00000 124 -7.2162 2.00000 125 -7.1631 2.00000 126 -7.1220 2.00000 127 -7.0943 2.00000 128 -7.0826 2.00000 129 -6.8616 2.00000 130 -6.8488 2.00000 131 -6.8125 2.00000 132 -6.7690 2.00000 133 -6.7229 2.00000 134 -6.6788 2.00000 135 -6.6786 2.00000 136 -6.6272 2.00000 137 -6.5680 2.00000 138 -6.5338 2.00000 139 -6.4808 2.00000 140 -6.3930 2.00000 141 -6.3748 2.00000 142 -6.3680 2.00000 143 -6.2358 2.00000 144 -6.2337 2.00000 145 -6.0949 2.00000 146 -6.0775 2.00000 147 -5.8874 2.00000 148 -5.8651 2.00000 149 -5.4816 2.00000 150 -5.4647 2.00000 151 -5.3347 2.00000 152 -5.2902 2.00000 153 -5.0761 2.00000 154 -5.0565 2.00000 155 -5.0365 2.00000 156 -4.9889 2.00000 157 -4.8989 2.00000 158 -4.8680 2.00000 159 -4.7114 2.00000 160 -4.7078 2.00000 161 -4.6155 2.00000 162 -4.5942 2.00000 163 -4.5584 2.00000 164 -4.5408 2.00000 165 -4.4785 2.00000 166 -4.4692 2.00000 167 -4.3053 2.00000 168 -4.2797 2.00000 169 -3.9396 2.00000 170 -3.8687 2.00000 171 -3.8064 2.00000 172 -3.7790 2.00000 173 -3.7496 2.00000 174 -3.7182 2.00000 175 -3.6705 2.00000 176 -3.6486 2.00000 177 -3.5820 2.00000 178 -3.5721 2.00000 179 -3.5388 2.00000 180 -3.5131 2.00000 181 -3.4054 2.00000 182 -3.3971 2.00000 183 -3.3763 2.00000 184 -3.3586 2.00000 185 -3.3142 2.00000 186 -3.3109 2.00000 187 -3.2948 2.00000 188 -3.2866 2.00000 189 -3.2463 2.00000 190 -3.2319 2.00000 191 -3.1837 2.00000 192 -3.1058 2.00000 193 -3.1007 2.00000 194 -3.0710 2.00000 195 -3.0490 2.00000 196 -3.0231 2.00000 197 -3.0119 2.00000 198 -2.9747 2.00000 199 -2.9234 2.00000 200 -2.8702 2.00000 201 -2.8338 2.00000 202 -2.8215 2.00000 203 -2.7296 2.00000 204 -2.7289 2.00000 205 -2.7128 2.00000 206 -2.7028 2.00000 207 -2.6735 2.00000 208 -2.6593 2.00000 209 -2.5555 2.00000 210 -2.5241 2.00000 211 -2.4259 2.00000 212 -2.4229 2.00000 213 -2.3693 2.00000 214 -2.3623 2.00000 215 -2.3208 2.00000 216 -2.3022 2.00000 217 -2.2927 2.00000 218 -2.2646 2.00000 219 -2.2236 2.00000 220 -2.1177 2.00000 221 -2.1024 2.00000 222 -2.0675 2.00000 223 -2.0458 2.00000 224 -1.9416 2.00000 225 -1.9381 2.00000 226 -1.9237 2.00000 227 -1.9090 2.00000 228 -1.8958 2.00000 229 -1.6938 2.00000 230 -1.6914 2.00000 231 -1.6635 2.00000 232 -1.6521 2.00000 233 -1.6424 2.00000 234 -1.5941 2.00000 235 -1.5388 2.00000 236 -1.5382 2.00000 237 -1.4393 2.00000 238 -1.4240 2.00000 239 -1.3973 2.00000 240 -1.3389 2.00000 241 -1.3359 2.00000 242 -1.3091 2.00000 243 -1.2874 2.00000 244 -1.2820 2.00000 245 -1.2742 2.00000 246 -1.2450 2.00000 247 -1.2292 2.00000 248 -1.2162 2.00000 249 -1.1878 2.00000 250 -1.1578 2.00000 251 -1.1465 2.00000 252 -1.1209 2.00000 253 -1.1099 2.00000 254 -1.1080 2.00000 255 -1.0703 2.00000 256 -1.0660 2.00000 257 -1.0528 2.00000 258 -1.0278 2.00000 259 -1.0271 2.00000 260 -1.0022 2.00000 261 -1.0016 2.00000 262 -0.9775 2.00000 263 -0.9643 2.00000 264 -0.9627 2.00000 265 -0.9428 2.00000 266 -0.9276 2.00000 267 -0.9198 2.00000 268 -0.9095 2.00000 269 -0.8777 2.00000 270 -0.8666 2.00000 271 -0.8395 2.00000 272 -0.8079 2.00000 273 -0.8031 2.00000 274 -0.7833 2.00000 275 -0.7276 2.00000 276 -0.7003 2.00000 277 -0.6904 2.00000 278 -0.6557 2.00000 279 -0.5004 2.00000 280 -0.4896 2.00000 281 4.8277 0.00000 282 4.9845 0.00000 283 5.9041 0.00000 284 5.9785 0.00000 285 6.2664 0.00000 286 6.4374 0.00000 287 6.4581 0.00000 288 6.5343 0.00000 289 6.6962 0.00000 290 6.7976 0.00000 291 6.9402 0.00000 292 7.0142 0.00000 293 7.0730 0.00000 294 7.0820 0.00000 295 7.0907 0.00000 296 7.1980 0.00000 297 7.2258 0.00000 298 7.3391 0.00000 299 7.3550 0.00000 300 7.3695 0.00000 301 7.4349 0.00000 302 7.4416 0.00000 303 7.5391 0.00000 304 7.5871 0.00000 305 7.6177 0.00000 306 7.6596 0.00000 307 7.6943 0.00000 308 7.7030 0.00000 309 7.7160 0.00000 310 7.7673 0.00000 311 7.7787 0.00000 312 7.8190 0.00000 313 7.8491 0.00000 314 7.8721 0.00000 315 7.9076 0.00000 316 7.9444 0.00000 317 7.9637 0.00000 318 8.0206 0.00000 319 8.0406 0.00000 320 8.0742 0.00000 321 8.1055 0.00000 322 8.1628 0.00000 323 8.1637 0.00000 324 8.2148 0.00000 325 8.2690 0.00000 326 8.2769 0.00000 327 8.3083 0.00000 328 8.3112 0.00000 329 8.3768 0.00000 330 8.3813 0.00000 331 8.3905 0.00000 332 8.4417 0.00000 333 8.4776 0.00000 334 8.5170 0.00000 335 8.5687 0.00000 336 8.5996 0.00000 337 8.6036 0.00000 338 8.6494 0.00000 339 8.6954 0.00000 340 8.7416 0.00000 341 8.7609 0.00000 342 8.7650 0.00000 343 8.7861 0.00000 344 8.8056 0.00000 345 8.8171 0.00000 346 8.8664 0.00000 347 8.9284 0.00000 348 8.9707 0.00000 349 8.9743 0.00000 350 9.0138 0.00000 351 9.0512 0.00000 352 9.0694 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2205 2.00000 2 -28.2205 2.00000 3 -27.8815 2.00000 4 -27.8814 2.00000 5 -27.7699 2.00000 6 -27.7699 2.00000 7 -27.7638 2.00000 8 -27.7637 2.00000 9 -23.5480 2.00000 10 -23.5419 2.00000 11 -23.4862 2.00000 12 -23.4799 2.00000 13 -23.2686 2.00000 14 -23.2612 2.00000 15 -23.2060 2.00000 16 -23.2033 2.00000 17 -20.0635 2.00000 18 -20.0396 2.00000 19 -19.9895 2.00000 20 -19.9711 2.00000 21 -19.9109 2.00000 22 -19.8985 2.00000 23 -19.8977 2.00000 24 -19.8933 2.00000 25 -19.8329 2.00000 26 -19.8121 2.00000 27 -19.8089 2.00000 28 -19.8042 2.00000 29 -19.6988 2.00000 30 -19.6964 2.00000 31 -19.6877 2.00000 32 -19.6711 2.00000 33 -19.6683 2.00000 34 -19.6577 2.00000 35 -19.6454 2.00000 36 -19.6405 2.00000 37 -19.4014 2.00000 38 -19.3633 2.00000 39 -19.3564 2.00000 40 -19.3510 2.00000 41 -19.3202 2.00000 42 -19.3020 2.00000 43 -19.3008 2.00000 44 -19.2966 2.00000 45 -19.2774 2.00000 46 -19.2685 2.00000 47 -19.2275 2.00000 48 -19.1965 2.00000 49 -19.1768 2.00000 50 -19.1576 2.00000 51 -19.1121 2.00000 52 -19.0848 2.00000 53 -19.0782 2.00000 54 -19.0743 2.00000 55 -19.0269 2.00000 56 -19.0214 2.00000 57 -19.0195 2.00000 58 -19.0074 2.00000 59 -18.9682 2.00000 60 -18.9484 2.00000 61 -18.9109 2.00000 62 -18.8884 2.00000 63 -13.5224 2.00000 64 -13.5211 2.00000 65 -12.9808 2.00000 66 -12.9749 2.00000 67 -12.9342 2.00000 68 -12.9315 2.00000 69 -12.8408 2.00000 70 -12.8369 2.00000 71 -11.7243 2.00000 72 -11.7236 2.00000 73 -11.7203 2.00000 74 -11.7199 2.00000 75 -11.6937 2.00000 76 -11.6935 2.00000 77 -11.4147 2.00000 78 -11.4118 2.00000 79 -11.3840 2.00000 80 -11.3818 2.00000 81 -11.3743 2.00000 82 -11.3735 2.00000 83 -11.3466 2.00000 84 -11.3387 2.00000 85 -11.3152 2.00000 86 -11.3116 2.00000 87 -11.2860 2.00000 88 -11.2818 2.00000 89 -11.2598 2.00000 90 -11.2555 2.00000 91 -11.2553 2.00000 92 -11.2548 2.00000 93 -11.2433 2.00000 94 -11.2421 2.00000 95 -9.5912 2.00000 96 -9.4146 2.00000 97 -9.3788 2.00000 98 -9.2325 2.00000 99 -9.2185 2.00000 100 -9.0378 2.00000 101 -9.0260 2.00000 102 -8.7979 2.00000 103 -8.1061 2.00000 104 -7.9940 2.00000 105 -7.9119 2.00000 106 -7.8658 2.00000 107 -7.8300 2.00000 108 -7.8103 2.00000 109 -7.7792 2.00000 110 -7.7627 2.00000 111 -7.7235 2.00000 112 -7.6311 2.00000 113 -7.6186 2.00000 114 -7.6062 2.00000 115 -7.5962 2.00000 116 -7.5693 2.00000 117 -7.5342 2.00000 118 -7.5218 2.00000 119 -7.4660 2.00000 120 -7.4425 2.00000 121 -7.3937 2.00000 122 -7.3749 2.00000 123 -7.3253 2.00000 124 -7.2209 2.00000 125 -7.1214 2.00000 126 -7.1184 2.00000 127 -7.0961 2.00000 128 -7.0303 2.00000 129 -6.9493 2.00000 130 -6.8881 2.00000 131 -6.7445 2.00000 132 -6.7430 2.00000 133 -6.7340 2.00000 134 -6.6901 2.00000 135 -6.6506 2.00000 136 -6.6448 2.00000 137 -6.5750 2.00000 138 -6.5441 2.00000 139 -6.4852 2.00000 140 -6.3838 2.00000 141 -6.3753 2.00000 142 -6.3613 2.00000 143 -6.2440 2.00000 144 -6.2283 2.00000 145 -6.1045 2.00000 146 -6.0656 2.00000 147 -5.8793 2.00000 148 -5.8741 2.00000 149 -5.5129 2.00000 150 -5.4144 2.00000 151 -5.3561 2.00000 152 -5.2866 2.00000 153 -5.0885 2.00000 154 -5.0743 2.00000 155 -4.9978 2.00000 156 -4.9902 2.00000 157 -4.9239 2.00000 158 -4.8223 2.00000 159 -4.7541 2.00000 160 -4.7016 2.00000 161 -4.6321 2.00000 162 -4.5772 2.00000 163 -4.5600 2.00000 164 -4.5121 2.00000 165 -4.4929 2.00000 166 -4.4786 2.00000 167 -4.3103 2.00000 168 -4.2772 2.00000 169 -3.9555 2.00000 170 -3.8469 2.00000 171 -3.8274 2.00000 172 -3.7791 2.00000 173 -3.7430 2.00000 174 -3.7342 2.00000 175 -3.6385 2.00000 176 -3.6213 2.00000 177 -3.6164 2.00000 178 -3.5541 2.00000 179 -3.5405 2.00000 180 -3.5251 2.00000 181 -3.4339 2.00000 182 -3.3915 2.00000 183 -3.3767 2.00000 184 -3.3587 2.00000 185 -3.3283 2.00000 186 -3.3044 2.00000 187 -3.2888 2.00000 188 -3.2730 2.00000 189 -3.2406 2.00000 190 -3.2260 2.00000 191 -3.1825 2.00000 192 -3.1396 2.00000 193 -3.1074 2.00000 194 -3.0710 2.00000 195 -3.0319 2.00000 196 -3.0093 2.00000 197 -3.0013 2.00000 198 -2.9519 2.00000 199 -2.9286 2.00000 200 -2.8680 2.00000 201 -2.8454 2.00000 202 -2.7967 2.00000 203 -2.7335 2.00000 204 -2.7294 2.00000 205 -2.7250 2.00000 206 -2.6992 2.00000 207 -2.6962 2.00000 208 -2.6444 2.00000 209 -2.5675 2.00000 210 -2.5164 2.00000 211 -2.4513 2.00000 212 -2.4049 2.00000 213 -2.3557 2.00000 214 -2.3546 2.00000 215 -2.3485 2.00000 216 -2.2996 2.00000 217 -2.2975 2.00000 218 -2.2262 2.00000 219 -2.1927 2.00000 220 -2.1590 2.00000 221 -2.0786 2.00000 222 -2.0741 2.00000 223 -2.0644 2.00000 224 -1.9473 2.00000 225 -1.9444 2.00000 226 -1.9345 2.00000 227 -1.9179 2.00000 228 -1.8875 2.00000 229 -1.6912 2.00000 230 -1.6833 2.00000 231 -1.6611 2.00000 232 -1.6540 2.00000 233 -1.6468 2.00000 234 -1.5928 2.00000 235 -1.5413 2.00000 236 -1.5318 2.00000 237 -1.4288 2.00000 238 -1.4200 2.00000 239 -1.4147 2.00000 240 -1.3630 2.00000 241 -1.3433 2.00000 242 -1.3008 2.00000 243 -1.2971 2.00000 244 -1.2901 2.00000 245 -1.2654 2.00000 246 -1.2601 2.00000 247 -1.2059 2.00000 248 -1.1918 2.00000 249 -1.1833 2.00000 250 -1.1601 2.00000 251 -1.1543 2.00000 252 -1.1193 2.00000 253 -1.1175 2.00000 254 -1.0997 2.00000 255 -1.0642 2.00000 256 -1.0483 2.00000 257 -1.0462 2.00000 258 -1.0404 2.00000 259 -1.0378 2.00000 260 -1.0225 2.00000 261 -1.0063 2.00000 262 -1.0012 2.00000 263 -0.9664 2.00000 264 -0.9458 2.00000 265 -0.9316 2.00000 266 -0.9306 2.00000 267 -0.9226 2.00000 268 -0.8902 2.00000 269 -0.8649 2.00000 270 -0.8577 2.00000 271 -0.8434 2.00000 272 -0.8327 2.00000 273 -0.8022 2.00000 274 -0.7856 2.00000 275 -0.7246 2.00000 276 -0.7074 2.00000 277 -0.6881 2.00000 278 -0.6617 2.00000 279 -0.4970 2.00000 280 -0.4835 2.00000 281 5.0197 0.00000 282 5.1815 0.00000 283 5.2577 0.00000 284 5.7975 0.00000 285 6.3788 0.00000 286 6.4317 0.00000 287 6.6458 0.00000 288 6.7112 0.00000 289 6.8090 0.00000 290 6.8777 0.00000 291 6.9050 0.00000 292 6.9571 0.00000 293 7.0749 0.00000 294 7.1597 0.00000 295 7.1748 0.00000 296 7.1843 0.00000 297 7.2115 0.00000 298 7.2423 0.00000 299 7.2877 0.00000 300 7.3326 0.00000 301 7.4016 0.00000 302 7.5437 0.00000 303 7.5497 0.00000 304 7.6039 0.00000 305 7.6401 0.00000 306 7.6663 0.00000 307 7.7079 0.00000 308 7.7239 0.00000 309 7.7363 0.00000 310 7.7378 0.00000 311 7.8115 0.00000 312 7.8182 0.00000 313 7.8314 0.00000 314 7.8794 0.00000 315 7.8819 0.00000 316 7.9307 0.00000 317 7.9429 0.00000 318 7.9536 0.00000 319 7.9590 0.00000 320 8.0597 0.00000 321 8.0800 0.00000 322 8.1211 0.00000 323 8.2224 0.00000 324 8.2445 0.00000 325 8.2536 0.00000 326 8.2858 0.00000 327 8.3014 0.00000 328 8.3037 0.00000 329 8.3968 0.00000 330 8.4398 0.00000 331 8.4430 0.00000 332 8.4816 0.00000 333 8.5040 0.00000 334 8.5454 0.00000 335 8.5557 0.00000 336 8.5594 0.00000 337 8.5939 0.00000 338 8.6081 0.00000 339 8.6577 0.00000 340 8.6602 0.00000 341 8.6984 0.00000 342 8.7063 0.00000 343 8.7384 0.00000 344 8.8333 0.00000 345 8.8451 0.00000 346 8.8561 0.00000 347 8.8666 0.00000 348 8.9163 0.00000 349 8.9377 0.00000 350 9.0089 0.00000 351 9.0208 0.00000 352 9.0699 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2205 2.00000 2 -28.2205 2.00000 3 -27.8815 2.00000 4 -27.8814 2.00000 5 -27.7699 2.00000 6 -27.7699 2.00000 7 -27.7638 2.00000 8 -27.7638 2.00000 9 -23.5492 2.00000 10 -23.5401 2.00000 11 -23.4845 2.00000 12 -23.4813 2.00000 13 -23.2681 2.00000 14 -23.2624 2.00000 15 -23.2071 2.00000 16 -23.2026 2.00000 17 -20.0675 2.00000 18 -20.0376 2.00000 19 -20.0064 2.00000 20 -19.9549 2.00000 21 -19.9144 2.00000 22 -19.9003 2.00000 23 -19.8925 2.00000 24 -19.8889 2.00000 25 -19.8266 2.00000 26 -19.8205 2.00000 27 -19.8034 2.00000 28 -19.8025 2.00000 29 -19.6995 2.00000 30 -19.6958 2.00000 31 -19.6910 2.00000 32 -19.6875 2.00000 33 -19.6675 2.00000 34 -19.6491 2.00000 35 -19.6446 2.00000 36 -19.6365 2.00000 37 -19.3997 2.00000 38 -19.3586 2.00000 39 -19.3579 2.00000 40 -19.3482 2.00000 41 -19.3115 2.00000 42 -19.3104 2.00000 43 -19.3014 2.00000 44 -19.2969 2.00000 45 -19.2757 2.00000 46 -19.2669 2.00000 47 -19.2159 2.00000 48 -19.2053 2.00000 49 -19.1931 2.00000 50 -19.1489 2.00000 51 -19.1096 2.00000 52 -19.0879 2.00000 53 -19.0806 2.00000 54 -19.0744 2.00000 55 -19.0260 2.00000 56 -19.0231 2.00000 57 -19.0223 2.00000 58 -19.0088 2.00000 59 -18.9676 2.00000 60 -18.9478 2.00000 61 -18.9109 2.00000 62 -18.8884 2.00000 63 -13.5244 2.00000 64 -13.5239 2.00000 65 -12.9821 2.00000 66 -12.9764 2.00000 67 -12.9267 2.00000 68 -12.9255 2.00000 69 -12.8412 2.00000 70 -12.8362 2.00000 71 -11.7248 2.00000 72 -11.7241 2.00000 73 -11.7212 2.00000 74 -11.7195 2.00000 75 -11.6961 2.00000 76 -11.6956 2.00000 77 -11.4150 2.00000 78 -11.4119 2.00000 79 -11.3852 2.00000 80 -11.3817 2.00000 81 -11.3740 2.00000 82 -11.3732 2.00000 83 -11.3475 2.00000 84 -11.3397 2.00000 85 -11.3155 2.00000 86 -11.3107 2.00000 87 -11.2861 2.00000 88 -11.2820 2.00000 89 -11.2586 2.00000 90 -11.2561 2.00000 91 -11.2558 2.00000 92 -11.2550 2.00000 93 -11.2436 2.00000 94 -11.2417 2.00000 95 -9.5453 2.00000 96 -9.3567 2.00000 97 -9.3415 2.00000 98 -9.2813 2.00000 99 -9.1653 2.00000 100 -9.0806 2.00000 101 -9.0622 2.00000 102 -8.9025 2.00000 103 -8.0653 2.00000 104 -8.0511 2.00000 105 -7.9776 2.00000 106 -7.8499 2.00000 107 -7.8405 2.00000 108 -7.8233 2.00000 109 -7.7600 2.00000 110 -7.7233 2.00000 111 -7.7157 2.00000 112 -7.6628 2.00000 113 -7.6387 2.00000 114 -7.6222 2.00000 115 -7.6026 2.00000 116 -7.5648 2.00000 117 -7.5289 2.00000 118 -7.5047 2.00000 119 -7.4497 2.00000 120 -7.4413 2.00000 121 -7.4323 2.00000 122 -7.3148 2.00000 123 -7.3062 2.00000 124 -7.2342 2.00000 125 -7.1930 2.00000 126 -7.0977 2.00000 127 -7.0208 2.00000 128 -7.0115 2.00000 129 -6.8678 2.00000 130 -6.8628 2.00000 131 -6.8230 2.00000 132 -6.7766 2.00000 133 -6.6984 2.00000 134 -6.6958 2.00000 135 -6.6725 2.00000 136 -6.6370 2.00000 137 -6.5169 2.00000 138 -6.4914 2.00000 139 -6.4731 2.00000 140 -6.4280 2.00000 141 -6.4161 2.00000 142 -6.3037 2.00000 143 -6.2981 2.00000 144 -6.2669 2.00000 145 -6.0908 2.00000 146 -6.0790 2.00000 147 -5.8901 2.00000 148 -5.8538 2.00000 149 -5.5000 2.00000 150 -5.4319 2.00000 151 -5.2959 2.00000 152 -5.2776 2.00000 153 -5.1208 2.00000 154 -5.0590 2.00000 155 -5.0091 2.00000 156 -4.9910 2.00000 157 -4.9542 2.00000 158 -4.8065 2.00000 159 -4.7094 2.00000 160 -4.6782 2.00000 161 -4.6619 2.00000 162 -4.6232 2.00000 163 -4.5944 2.00000 164 -4.5046 2.00000 165 -4.4601 2.00000 166 -4.4237 2.00000 167 -4.3876 2.00000 168 -4.3609 2.00000 169 -3.9151 2.00000 170 -3.9090 2.00000 171 -3.8625 2.00000 172 -3.7498 2.00000 173 -3.7260 2.00000 174 -3.7020 2.00000 175 -3.6095 2.00000 176 -3.5891 2.00000 177 -3.5294 2.00000 178 -3.4690 2.00000 179 -3.4646 2.00000 180 -3.4511 2.00000 181 -3.4507 2.00000 182 -3.3744 2.00000 183 -3.3505 2.00000 184 -3.3439 2.00000 185 -3.3121 2.00000 186 -3.3083 2.00000 187 -3.2740 2.00000 188 -3.2644 2.00000 189 -3.2592 2.00000 190 -3.2118 2.00000 191 -3.2034 2.00000 192 -3.1838 2.00000 193 -3.1410 2.00000 194 -3.0936 2.00000 195 -3.0785 2.00000 196 -3.0321 2.00000 197 -3.0203 2.00000 198 -2.9999 2.00000 199 -2.9489 2.00000 200 -2.9217 2.00000 201 -2.8704 2.00000 202 -2.7942 2.00000 203 -2.7827 2.00000 204 -2.7729 2.00000 205 -2.7563 2.00000 206 -2.7533 2.00000 207 -2.6907 2.00000 208 -2.6728 2.00000 209 -2.5442 2.00000 210 -2.5277 2.00000 211 -2.4298 2.00000 212 -2.3870 2.00000 213 -2.3862 2.00000 214 -2.3534 2.00000 215 -2.3331 2.00000 216 -2.3091 2.00000 217 -2.2826 2.00000 218 -2.1547 2.00000 219 -2.1397 2.00000 220 -2.1203 2.00000 221 -2.0915 2.00000 222 -2.0735 2.00000 223 -2.0238 2.00000 224 -1.9469 2.00000 225 -1.9219 2.00000 226 -1.9212 2.00000 227 -1.9186 2.00000 228 -1.9175 2.00000 229 -1.6711 2.00000 230 -1.6640 2.00000 231 -1.6540 2.00000 232 -1.6494 2.00000 233 -1.6459 2.00000 234 -1.6139 2.00000 235 -1.5622 2.00000 236 -1.5507 2.00000 237 -1.4542 2.00000 238 -1.4243 2.00000 239 -1.4068 2.00000 240 -1.3392 2.00000 241 -1.3235 2.00000 242 -1.3019 2.00000 243 -1.2944 2.00000 244 -1.2817 2.00000 245 -1.2806 2.00000 246 -1.2426 2.00000 247 -1.2116 2.00000 248 -1.1983 2.00000 249 -1.1956 2.00000 250 -1.1572 2.00000 251 -1.1241 2.00000 252 -1.1139 2.00000 253 -1.1061 2.00000 254 -1.0825 2.00000 255 -1.0790 2.00000 256 -1.0618 2.00000 257 -1.0602 2.00000 258 -1.0554 2.00000 259 -1.0460 2.00000 260 -1.0176 2.00000 261 -1.0022 2.00000 262 -0.9954 2.00000 263 -0.9850 2.00000 264 -0.9700 2.00000 265 -0.9595 2.00000 266 -0.9566 2.00000 267 -0.9130 2.00000 268 -0.8970 2.00000 269 -0.8904 2.00000 270 -0.8655 2.00000 271 -0.8596 2.00000 272 -0.8085 2.00000 273 -0.8066 2.00000 274 -0.7945 2.00000 275 -0.7350 2.00000 276 -0.7017 2.00000 277 -0.6995 2.00000 278 -0.6855 2.00000 279 -0.4955 2.00000 280 -0.4737 2.00000 281 5.0434 0.00000 282 5.2562 0.00000 283 6.0099 0.00000 284 6.0394 0.00000 285 6.1262 0.00000 286 6.2507 0.00000 287 6.4104 0.00000 288 6.5891 0.00000 289 6.5910 0.00000 290 6.6507 0.00000 291 6.8499 0.00000 292 6.8604 0.00000 293 6.8953 0.00000 294 6.9876 0.00000 295 7.1026 0.00000 296 7.1315 0.00000 297 7.1826 0.00000 298 7.1901 0.00000 299 7.2099 0.00000 300 7.3800 0.00000 301 7.4212 0.00000 302 7.4565 0.00000 303 7.5290 0.00000 304 7.5758 0.00000 305 7.6163 0.00000 306 7.6286 0.00000 307 7.6808 0.00000 308 7.7247 0.00000 309 7.7636 0.00000 310 7.8438 0.00000 311 7.8566 0.00000 312 7.8704 0.00000 313 7.8784 0.00000 314 7.9017 0.00000 315 7.9195 0.00000 316 7.9803 0.00000 317 8.0359 0.00000 318 8.0784 0.00000 319 8.0839 0.00000 320 8.1129 0.00000 321 8.1721 0.00000 322 8.1787 0.00000 323 8.2290 0.00000 324 8.2335 0.00000 325 8.3096 0.00000 326 8.3097 0.00000 327 8.3579 0.00000 328 8.3919 0.00000 329 8.3956 0.00000 330 8.4147 0.00000 331 8.4150 0.00000 332 8.5367 0.00000 333 8.5705 0.00000 334 8.5858 0.00000 335 8.6016 0.00000 336 8.6274 0.00000 337 8.6368 0.00000 338 8.6933 0.00000 339 8.6977 0.00000 340 8.7101 0.00000 341 8.7200 0.00000 342 8.7711 0.00000 343 8.7741 0.00000 344 8.7838 0.00000 345 8.8880 0.00000 346 8.8884 0.00000 347 8.9114 0.00000 348 8.9139 0.00000 349 8.9533 0.00000 350 8.9657 0.00000 351 9.0469 0.00000 352 9.0840 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2205 2.00000 2 -28.2205 2.00000 3 -27.8815 2.00000 4 -27.8815 2.00000 5 -27.7699 2.00000 6 -27.7699 2.00000 7 -27.7638 2.00000 8 -27.7638 2.00000 9 -23.5485 2.00000 10 -23.5409 2.00000 11 -23.4853 2.00000 12 -23.4805 2.00000 13 -23.2685 2.00000 14 -23.2620 2.00000 15 -23.2066 2.00000 16 -23.2030 2.00000 17 -20.0672 2.00000 18 -20.0376 2.00000 19 -20.0070 2.00000 20 -19.9550 2.00000 21 -19.9106 2.00000 22 -19.8989 2.00000 23 -19.8943 2.00000 24 -19.8923 2.00000 25 -19.8216 2.00000 26 -19.8213 2.00000 27 -19.8056 2.00000 28 -19.8048 2.00000 29 -19.6983 2.00000 30 -19.6982 2.00000 31 -19.6902 2.00000 32 -19.6873 2.00000 33 -19.6656 2.00000 34 -19.6506 2.00000 35 -19.6469 2.00000 36 -19.6337 2.00000 37 -19.3975 2.00000 38 -19.3609 2.00000 39 -19.3579 2.00000 40 -19.3493 2.00000 41 -19.3157 2.00000 42 -19.3061 2.00000 43 -19.2997 2.00000 44 -19.2990 2.00000 45 -19.2755 2.00000 46 -19.2661 2.00000 47 -19.2217 2.00000 48 -19.2013 2.00000 49 -19.1845 2.00000 50 -19.1557 2.00000 51 -19.1097 2.00000 52 -19.0874 2.00000 53 -19.0812 2.00000 54 -19.0738 2.00000 55 -19.0266 2.00000 56 -19.0239 2.00000 57 -19.0216 2.00000 58 -19.0081 2.00000 59 -18.9676 2.00000 60 -18.9477 2.00000 61 -18.9109 2.00000 62 -18.8885 2.00000 63 -13.5242 2.00000 64 -13.5240 2.00000 65 -12.9795 2.00000 66 -12.9792 2.00000 67 -12.9262 2.00000 68 -12.9258 2.00000 69 -12.8386 2.00000 70 -12.8385 2.00000 71 -11.7248 2.00000 72 -11.7244 2.00000 73 -11.7206 2.00000 74 -11.7200 2.00000 75 -11.6959 2.00000 76 -11.6957 2.00000 77 -11.4136 2.00000 78 -11.4135 2.00000 79 -11.3844 2.00000 80 -11.3840 2.00000 81 -11.3731 2.00000 82 -11.3726 2.00000 83 -11.3439 2.00000 84 -11.3439 2.00000 85 -11.3129 2.00000 86 -11.3129 2.00000 87 -11.2840 2.00000 88 -11.2839 2.00000 89 -11.2576 2.00000 90 -11.2573 2.00000 91 -11.2555 2.00000 92 -11.2554 2.00000 93 -11.2426 2.00000 94 -11.2425 2.00000 95 -9.5453 2.00000 96 -9.3561 2.00000 97 -9.3404 2.00000 98 -9.2743 2.00000 99 -9.1672 2.00000 100 -9.0891 2.00000 101 -9.0647 2.00000 102 -8.8977 2.00000 103 -8.0655 2.00000 104 -8.0492 2.00000 105 -7.9801 2.00000 106 -7.8561 2.00000 107 -7.8458 2.00000 108 -7.7913 2.00000 109 -7.7633 2.00000 110 -7.7328 2.00000 111 -7.7207 2.00000 112 -7.7048 2.00000 113 -7.6489 2.00000 114 -7.5905 2.00000 115 -7.5746 2.00000 116 -7.5496 2.00000 117 -7.5312 2.00000 118 -7.5204 2.00000 119 -7.4548 2.00000 120 -7.4363 2.00000 121 -7.4194 2.00000 122 -7.3264 2.00000 123 -7.3084 2.00000 124 -7.2360 2.00000 125 -7.2016 2.00000 126 -7.0904 2.00000 127 -7.0228 2.00000 128 -7.0079 2.00000 129 -6.8809 2.00000 130 -6.8535 2.00000 131 -6.8210 2.00000 132 -6.7842 2.00000 133 -6.7036 2.00000 134 -6.6810 2.00000 135 -6.6728 2.00000 136 -6.6633 2.00000 137 -6.5043 2.00000 138 -6.4787 2.00000 139 -6.4526 2.00000 140 -6.4488 2.00000 141 -6.4126 2.00000 142 -6.3042 2.00000 143 -6.2882 2.00000 144 -6.2839 2.00000 145 -6.0903 2.00000 146 -6.0782 2.00000 147 -5.8806 2.00000 148 -5.8639 2.00000 149 -5.4767 2.00000 150 -5.4423 2.00000 151 -5.3020 2.00000 152 -5.2932 2.00000 153 -5.0882 2.00000 154 -5.0813 2.00000 155 -5.0316 2.00000 156 -4.9917 2.00000 157 -4.8838 2.00000 158 -4.8684 2.00000 159 -4.6832 2.00000 160 -4.6684 2.00000 161 -4.6599 2.00000 162 -4.6374 2.00000 163 -4.5617 2.00000 164 -4.5535 2.00000 165 -4.4596 2.00000 166 -4.4294 2.00000 167 -4.3921 2.00000 168 -4.3571 2.00000 169 -3.9189 2.00000 170 -3.9184 2.00000 171 -3.8492 2.00000 172 -3.7292 2.00000 173 -3.7277 2.00000 174 -3.7125 2.00000 175 -3.6169 2.00000 176 -3.5787 2.00000 177 -3.5161 2.00000 178 -3.4807 2.00000 179 -3.4676 2.00000 180 -3.4638 2.00000 181 -3.4560 2.00000 182 -3.3607 2.00000 183 -3.3510 2.00000 184 -3.3499 2.00000 185 -3.3207 2.00000 186 -3.2961 2.00000 187 -3.2915 2.00000 188 -3.2584 2.00000 189 -3.2371 2.00000 190 -3.2139 2.00000 191 -3.1990 2.00000 192 -3.1756 2.00000 193 -3.1505 2.00000 194 -3.0737 2.00000 195 -3.0667 2.00000 196 -3.0541 2.00000 197 -3.0074 2.00000 198 -2.9847 2.00000 199 -2.9309 2.00000 200 -2.9248 2.00000 201 -2.8669 2.00000 202 -2.8615 2.00000 203 -2.7909 2.00000 204 -2.7732 2.00000 205 -2.7531 2.00000 206 -2.7285 2.00000 207 -2.6967 2.00000 208 -2.6857 2.00000 209 -2.5371 2.00000 210 -2.5089 2.00000 211 -2.4232 2.00000 212 -2.4024 2.00000 213 -2.3660 2.00000 214 -2.3574 2.00000 215 -2.3402 2.00000 216 -2.3016 2.00000 217 -2.2885 2.00000 218 -2.1683 2.00000 219 -2.1633 2.00000 220 -2.0923 2.00000 221 -2.0917 2.00000 222 -2.0694 2.00000 223 -2.0306 2.00000 224 -1.9458 2.00000 225 -1.9364 2.00000 226 -1.9295 2.00000 227 -1.9267 2.00000 228 -1.9083 2.00000 229 -1.6760 2.00000 230 -1.6618 2.00000 231 -1.6542 2.00000 232 -1.6453 2.00000 233 -1.6306 2.00000 234 -1.6132 2.00000 235 -1.5678 2.00000 236 -1.5379 2.00000 237 -1.4637 2.00000 238 -1.4205 2.00000 239 -1.4066 2.00000 240 -1.3437 2.00000 241 -1.3257 2.00000 242 -1.2996 2.00000 243 -1.2931 2.00000 244 -1.2847 2.00000 245 -1.2750 2.00000 246 -1.2446 2.00000 247 -1.2383 2.00000 248 -1.1974 2.00000 249 -1.1660 2.00000 250 -1.1444 2.00000 251 -1.1416 2.00000 252 -1.1311 2.00000 253 -1.1129 2.00000 254 -1.1089 2.00000 255 -1.0957 2.00000 256 -1.0622 2.00000 257 -1.0555 2.00000 258 -1.0266 2.00000 259 -1.0151 2.00000 260 -1.0135 2.00000 261 -0.9847 2.00000 262 -0.9746 2.00000 263 -0.9653 2.00000 264 -0.9625 2.00000 265 -0.9586 2.00000 266 -0.9494 2.00000 267 -0.9470 2.00000 268 -0.9238 2.00000 269 -0.8770 2.00000 270 -0.8725 2.00000 271 -0.8509 2.00000 272 -0.8398 2.00000 273 -0.8002 2.00000 274 -0.7971 2.00000 275 -0.7641 2.00000 276 -0.7058 2.00000 277 -0.6926 2.00000 278 -0.6504 2.00000 279 -0.4969 2.00000 280 -0.4879 2.00000 281 5.2159 0.00000 282 5.5103 0.00000 283 5.5831 0.00000 284 5.6638 0.00000 285 6.1875 0.00000 286 6.2452 0.00000 287 6.4205 0.00000 288 6.5785 0.00000 289 6.5851 0.00000 290 6.7078 0.00000 291 6.8928 0.00000 292 6.8933 0.00000 293 7.0157 0.00000 294 7.1192 0.00000 295 7.1479 0.00000 296 7.1611 0.00000 297 7.1881 0.00000 298 7.2843 0.00000 299 7.3216 0.00000 300 7.3408 0.00000 301 7.4260 0.00000 302 7.4582 0.00000 303 7.4591 0.00000 304 7.6034 0.00000 305 7.6342 0.00000 306 7.6370 0.00000 307 7.7116 0.00000 308 7.7126 0.00000 309 7.7186 0.00000 310 7.7545 0.00000 311 7.8206 0.00000 312 7.8700 0.00000 313 7.8726 0.00000 314 7.9054 0.00000 315 7.9553 0.00000 316 7.9865 0.00000 317 8.0050 0.00000 318 8.0140 0.00000 319 8.0703 0.00000 320 8.0943 0.00000 321 8.1517 0.00000 322 8.2047 0.00000 323 8.2416 0.00000 324 8.2453 0.00000 325 8.2641 0.00000 326 8.3110 0.00000 327 8.3230 0.00000 328 8.3426 0.00000 329 8.3896 0.00000 330 8.4102 0.00000 331 8.4473 0.00000 332 8.4514 0.00000 333 8.4635 0.00000 334 8.5486 0.00000 335 8.5807 0.00000 336 8.6132 0.00000 337 8.6298 0.00000 338 8.6497 0.00000 339 8.6689 0.00000 340 8.7306 0.00000 341 8.7491 0.00000 342 8.7952 0.00000 343 8.8415 0.00000 344 8.8768 0.00000 345 8.8868 0.00000 346 8.9095 0.00000 347 8.9493 0.00000 348 8.9630 0.00000 349 8.9817 0.00000 350 9.0219 0.00000 351 9.0265 0.00000 352 9.0658 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2205 2.00000 2 -28.2205 2.00000 3 -27.8815 2.00000 4 -27.8814 2.00000 5 -27.7699 2.00000 6 -27.7699 2.00000 7 -27.7638 2.00000 8 -27.7638 2.00000 9 -23.5477 2.00000 10 -23.5416 2.00000 11 -23.4861 2.00000 12 -23.4797 2.00000 13 -23.2689 2.00000 14 -23.2615 2.00000 15 -23.2062 2.00000 16 -23.2035 2.00000 17 -20.0673 2.00000 18 -20.0378 2.00000 19 -20.0068 2.00000 20 -19.9531 2.00000 21 -19.9060 2.00000 22 -19.9012 2.00000 23 -19.8992 2.00000 24 -19.8926 2.00000 25 -19.8222 2.00000 26 -19.8162 2.00000 27 -19.8072 2.00000 28 -19.8064 2.00000 29 -19.6993 2.00000 30 -19.6980 2.00000 31 -19.6923 2.00000 32 -19.6843 2.00000 33 -19.6643 2.00000 34 -19.6539 2.00000 35 -19.6475 2.00000 36 -19.6314 2.00000 37 -19.3951 2.00000 38 -19.3625 2.00000 39 -19.3581 2.00000 40 -19.3505 2.00000 41 -19.3205 2.00000 42 -19.3022 2.00000 43 -19.3007 2.00000 44 -19.2977 2.00000 45 -19.2755 2.00000 46 -19.2656 2.00000 47 -19.2270 2.00000 48 -19.1930 2.00000 49 -19.1822 2.00000 50 -19.1587 2.00000 51 -19.1111 2.00000 52 -19.0877 2.00000 53 -19.0817 2.00000 54 -19.0734 2.00000 55 -19.0270 2.00000 56 -19.0249 2.00000 57 -19.0205 2.00000 58 -19.0074 2.00000 59 -18.9675 2.00000 60 -18.9477 2.00000 61 -18.9109 2.00000 62 -18.8887 2.00000 63 -13.5246 2.00000 64 -13.5237 2.00000 65 -12.9818 2.00000 66 -12.9768 2.00000 67 -12.9271 2.00000 68 -12.9248 2.00000 69 -12.8411 2.00000 70 -12.8360 2.00000 71 -11.7247 2.00000 72 -11.7245 2.00000 73 -11.7218 2.00000 74 -11.7189 2.00000 75 -11.6960 2.00000 76 -11.6957 2.00000 77 -11.4149 2.00000 78 -11.4120 2.00000 79 -11.3848 2.00000 80 -11.3824 2.00000 81 -11.3740 2.00000 82 -11.3735 2.00000 83 -11.3480 2.00000 84 -11.3392 2.00000 85 -11.3151 2.00000 86 -11.3115 2.00000 87 -11.2864 2.00000 88 -11.2816 2.00000 89 -11.2588 2.00000 90 -11.2564 2.00000 91 -11.2557 2.00000 92 -11.2547 2.00000 93 -11.2436 2.00000 94 -11.2415 2.00000 95 -9.5451 2.00000 96 -9.3552 2.00000 97 -9.3396 2.00000 98 -9.2664 2.00000 99 -9.1716 2.00000 100 -9.0925 2.00000 101 -9.0713 2.00000 102 -8.8929 2.00000 103 -8.0666 2.00000 104 -8.0479 2.00000 105 -7.9823 2.00000 106 -7.8659 2.00000 107 -7.8311 2.00000 108 -7.7858 2.00000 109 -7.7660 2.00000 110 -7.7639 2.00000 111 -7.7168 2.00000 112 -7.6612 2.00000 113 -7.6537 2.00000 114 -7.6185 2.00000 115 -7.5854 2.00000 116 -7.5526 2.00000 117 -7.5148 2.00000 118 -7.4863 2.00000 119 -7.4560 2.00000 120 -7.4392 2.00000 121 -7.4232 2.00000 122 -7.3493 2.00000 123 -7.3049 2.00000 124 -7.2499 2.00000 125 -7.1901 2.00000 126 -7.0827 2.00000 127 -7.0203 2.00000 128 -6.9965 2.00000 129 -6.8826 2.00000 130 -6.8767 2.00000 131 -6.8154 2.00000 132 -6.7463 2.00000 133 -6.7384 2.00000 134 -6.7364 2.00000 135 -6.6645 2.00000 136 -6.6311 2.00000 137 -6.4817 2.00000 138 -6.4752 2.00000 139 -6.4576 2.00000 140 -6.4514 2.00000 141 -6.4120 2.00000 142 -6.3097 2.00000 143 -6.3033 2.00000 144 -6.2672 2.00000 145 -6.1034 2.00000 146 -6.0619 2.00000 147 -5.8755 2.00000 148 -5.8742 2.00000 149 -5.4943 2.00000 150 -5.3857 2.00000 151 -5.3368 2.00000 152 -5.2900 2.00000 153 -5.1028 2.00000 154 -5.0728 2.00000 155 -5.0379 2.00000 156 -4.9831 2.00000 157 -4.9427 2.00000 158 -4.8019 2.00000 159 -4.6827 2.00000 160 -4.6621 2.00000 161 -4.6551 2.00000 162 -4.6480 2.00000 163 -4.5982 2.00000 164 -4.5372 2.00000 165 -4.4529 2.00000 166 -4.4370 2.00000 167 -4.3896 2.00000 168 -4.3621 2.00000 169 -3.9194 2.00000 170 -3.9106 2.00000 171 -3.8655 2.00000 172 -3.7470 2.00000 173 -3.7228 2.00000 174 -3.6837 2.00000 175 -3.6038 2.00000 176 -3.5637 2.00000 177 -3.5042 2.00000 178 -3.4985 2.00000 179 -3.4796 2.00000 180 -3.4751 2.00000 181 -3.4326 2.00000 182 -3.3957 2.00000 183 -3.3675 2.00000 184 -3.3282 2.00000 185 -3.2900 2.00000 186 -3.2897 2.00000 187 -3.2882 2.00000 188 -3.2536 2.00000 189 -3.2358 2.00000 190 -3.2148 2.00000 191 -3.2113 2.00000 192 -3.1718 2.00000 193 -3.1491 2.00000 194 -3.0875 2.00000 195 -3.0855 2.00000 196 -3.0698 2.00000 197 -3.0061 2.00000 198 -2.9617 2.00000 199 -2.9445 2.00000 200 -2.9117 2.00000 201 -2.8583 2.00000 202 -2.8532 2.00000 203 -2.8011 2.00000 204 -2.7790 2.00000 205 -2.7514 2.00000 206 -2.7096 2.00000 207 -2.6933 2.00000 208 -2.6799 2.00000 209 -2.5728 2.00000 210 -2.4910 2.00000 211 -2.4235 2.00000 212 -2.3951 2.00000 213 -2.3810 2.00000 214 -2.3501 2.00000 215 -2.3206 2.00000 216 -2.3179 2.00000 217 -2.2887 2.00000 218 -2.1753 2.00000 219 -2.1357 2.00000 220 -2.1135 2.00000 221 -2.0880 2.00000 222 -2.0848 2.00000 223 -2.0325 2.00000 224 -1.9623 2.00000 225 -1.9294 2.00000 226 -1.9287 2.00000 227 -1.9239 2.00000 228 -1.9182 2.00000 229 -1.6717 2.00000 230 -1.6641 2.00000 231 -1.6539 2.00000 232 -1.6433 2.00000 233 -1.6184 2.00000 234 -1.6141 2.00000 235 -1.5587 2.00000 236 -1.5362 2.00000 237 -1.4512 2.00000 238 -1.4239 2.00000 239 -1.4019 2.00000 240 -1.3763 2.00000 241 -1.3282 2.00000 242 -1.3105 2.00000 243 -1.3065 2.00000 244 -1.3028 2.00000 245 -1.2776 2.00000 246 -1.2723 2.00000 247 -1.2019 2.00000 248 -1.1998 2.00000 249 -1.1546 2.00000 250 -1.1467 2.00000 251 -1.1299 2.00000 252 -1.1264 2.00000 253 -1.1002 2.00000 254 -1.0844 2.00000 255 -1.0681 2.00000 256 -1.0497 2.00000 257 -1.0479 2.00000 258 -1.0431 2.00000 259 -1.0394 2.00000 260 -1.0182 2.00000 261 -1.0112 2.00000 262 -0.9879 2.00000 263 -0.9789 2.00000 264 -0.9603 2.00000 265 -0.9587 2.00000 266 -0.9375 2.00000 267 -0.9154 2.00000 268 -0.9077 2.00000 269 -0.8819 2.00000 270 -0.8762 2.00000 271 -0.8500 2.00000 272 -0.8432 2.00000 273 -0.8003 2.00000 274 -0.7987 2.00000 275 -0.7803 2.00000 276 -0.7160 2.00000 277 -0.6856 2.00000 278 -0.6556 2.00000 279 -0.4882 2.00000 280 -0.4868 2.00000 281 5.3068 0.00000 282 5.5191 0.00000 283 5.7433 0.00000 284 5.7812 0.00000 285 5.8546 0.00000 286 5.9836 0.00000 287 6.1914 0.00000 288 6.4874 0.00000 289 6.7953 0.00000 290 6.8113 0.00000 291 6.9450 0.00000 292 7.0423 0.00000 293 7.0666 0.00000 294 7.1485 0.00000 295 7.1591 0.00000 296 7.1867 0.00000 297 7.2056 0.00000 298 7.2538 0.00000 299 7.2925 0.00000 300 7.3963 0.00000 301 7.4265 0.00000 302 7.5222 0.00000 303 7.5766 0.00000 304 7.5835 0.00000 305 7.6002 0.00000 306 7.6652 0.00000 307 7.6922 0.00000 308 7.7181 0.00000 309 7.7232 0.00000 310 7.8180 0.00000 311 7.8387 0.00000 312 7.8420 0.00000 313 7.8546 0.00000 314 7.9224 0.00000 315 7.9377 0.00000 316 7.9578 0.00000 317 8.0102 0.00000 318 8.0445 0.00000 319 8.0514 0.00000 320 8.0832 0.00000 321 8.0963 0.00000 322 8.1462 0.00000 323 8.1742 0.00000 324 8.2201 0.00000 325 8.2494 0.00000 326 8.2673 0.00000 327 8.2781 0.00000 328 8.3453 0.00000 329 8.3784 0.00000 330 8.4173 0.00000 331 8.4380 0.00000 332 8.4648 0.00000 333 8.5124 0.00000 334 8.5560 0.00000 335 8.5769 0.00000 336 8.5968 0.00000 337 8.6320 0.00000 338 8.6449 0.00000 339 8.6825 0.00000 340 8.6985 0.00000 341 8.7368 0.00000 342 8.7437 0.00000 343 8.7623 0.00000 344 8.8678 0.00000 345 8.8692 0.00000 346 8.9634 0.00000 347 8.9813 0.00000 348 8.9922 0.00000 349 9.0371 0.00000 350 9.0602 0.00000 351 9.0866 0.00000 352 9.1013 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 -14.710 0.097 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.097 -2.125 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.788 0.000 -0.000 -16.540 0.000 -0.000 -0.000 -0.001 0.000 -16.790 0.001 0.000 -16.542 0.001 -0.001 -0.001 -0.000 0.001 -16.789 -0.000 0.001 -16.541 -0.000 -0.000 -16.540 0.000 -0.000 -16.289 0.000 -0.000 -0.000 -0.001 0.000 -16.542 0.001 0.000 -16.291 0.000 -0.001 -0.001 -0.000 0.001 -16.541 -0.000 0.000 -16.290 -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 -0.005 0.000 -0.011 -0.024 -0.000 0.011 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.005 0.208 -0.000 0.066 0.011 0.000 -0.058 0.001 0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.000 3.228 0.000 0.000 -1.224 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.011 0.066 0.000 3.072 -0.032 -0.000 -1.098 0.034 0.000 -0.000 0.029 -0.013 -0.005 -0.024 0.011 0.000 -0.032 3.211 -0.000 0.034 -1.219 0.000 0.000 -0.017 -0.010 -0.009 -0.000 0.000 -1.224 -0.000 -0.000 1.232 0.000 0.000 -0.024 -0.005 -0.000 -0.000 -0.000 0.011 -0.058 -0.000 -1.098 0.034 0.000 1.134 -0.037 -0.000 0.000 -0.023 0.014 0.004 0.024 0.001 -0.000 0.034 -1.219 0.000 -0.037 1.239 -0.000 -0.000 0.013 0.009 0.010 -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 0.029 -0.017 -0.000 -0.023 0.013 -0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.013 -0.010 -0.000 0.014 0.009 0.000 -0.000 0.002 0.003 -0.000 0.000 0.000 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: 2924910 Edisp (eV): -12.38183 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.29058 1133.29058 1133.29058 Ewald -5215.03066 -8245.49687 -7135.31190 -0.00006 0.00008 382.28569 Hartree 6003.98125 3968.25089 4410.56404 0.00002 -0.00001 268.23821 E(xc) -2508.85773 -2513.59357 -2509.76205 0.00004 0.00000 1.12648 Local -9052.48199 -4204.96508 -5534.37171 0.00054 -0.00003 -633.92407 n-local -684.24604 -693.87117 -683.51437 0.00407 -0.00302 -2.41075 augment 157.08691 170.76482 155.48595 -0.00051 -0.00009 -0.29857 Kinetic 10180.27318 10400.90525 10177.52006 0.06651 -0.00067 -15.30929 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98762 -15.02298 -13.71291 -0.00000 0.00000 0.44844 ------------------------------------------------------------------------------------- Total 0.02789 0.26188 0.18769 -0.00000 0.00000 0.15613 in kB 0.02933 0.27537 0.19737 -0.00000 0.00000 0.16418 external pressure = 0.17 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.65 direct lattice vectors reciprocal lattice vectors 19.906258005 0.000000000 -0.231986088 0.050292443 -0.062483092 0.004889752 9.953129002 8.002164840 -0.115993039 -0.000000000 0.124966184 0.000000000 -0.931028951 -0.000000000 9.575889146 0.001218388 -0.000000000 0.104547404 length of vectors 19.907609733 12.771565035 9.621042971 0.080357802 0.124966184 0.104554504 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.432E-05 0.539E+02 0.124E+03 -.209E-05 -.542E+02 0.544E+00 -.246E-13 0.320E+00 0.241E-02 -.488E-07 0.211E-02 0.125E+03 -.432E-05 -.539E+02 -.124E+03 0.209E-05 0.542E+02 -.544E+00 0.246E-13 -.320E+00 -.241E-02 0.488E-07 -.211E-02 -.141E+03 0.273E-06 0.635E+02 0.140E+03 0.224E-05 -.637E+02 0.515E+00 -.890E-14 0.116E+00 -.595E-02 -.120E-07 -.794E-03 0.141E+03 -.273E-06 -.635E+02 -.140E+03 -.224E-05 0.637E+02 -.515E+00 0.890E-14 -.116E+00 0.595E-02 0.120E-07 0.794E-03 -.350E+02 -.734E+02 -.638E+02 0.345E+02 0.728E+02 0.643E+02 0.500E+00 0.524E+00 -.394E+00 0.534E-03 -.321E-02 -.223E-02 0.350E+02 -.734E+02 0.638E+02 -.345E+02 0.728E+02 -.643E+02 -.500E+00 0.524E+00 0.394E+00 -.534E-03 -.321E-02 0.223E-02 0.350E+02 0.734E+02 0.638E+02 -.345E+02 -.728E+02 -.643E+02 -.500E+00 -.524E+00 0.394E+00 -.534E-03 0.321E-02 0.223E-02 -.350E+02 0.734E+02 -.638E+02 0.345E+02 -.728E+02 0.643E+02 0.500E+00 -.524E+00 -.394E+00 0.534E-03 0.321E-02 -.223E-02 -.888E-11 -.886E-13 -.717E-12 -.175E-13 -.493E-13 0.147E-13 0.517E-24 -.126E-24 0.827E-24 -.843E-12 -.152E-11 -.488E-13 -.297E-13 0.146E-14 0.332E-14 0.217E-13 0.921E-14 -.673E-15 0.527E-23 -.772E-24 0.000E+00 0.399E-12 0.305E-11 -.156E-12 0.286E-13 -.127E-13 -.203E-13 0.189E-14 -.888E-14 0.169E-13 -.124E-23 -.181E-23 0.165E-23 -.653E-12 -.424E-12 0.102E-11 0.262E-11 0.968E-12 -.199E-11 0.142E-13 0.554E-13 -.132E-13 0.848E-23 0.162E-23 0.000E+00 0.135E-11 0.287E-12 0.112E-11 -.717E+00 0.421E-02 0.106E+01 0.701E+00 0.129E+00 -.137E+01 0.131E-01 -.117E+00 0.304E+00 -.326E-03 -.204E-02 0.770E-03 0.717E+00 0.420E-02 -.106E+01 -.701E+00 0.129E+00 0.137E+01 -.131E-01 -.117E+00 -.304E+00 0.326E-03 -.204E-02 -.770E-03 0.717E+00 -.421E-02 -.106E+01 -.701E+00 -.129E+00 0.137E+01 -.131E-01 0.117E+00 -.304E+00 0.326E-03 0.204E-02 -.770E-03 -.717E+00 -.420E-02 0.106E+01 0.701E+00 -.129E+00 -.137E+01 0.131E-01 0.117E+00 0.304E+00 -.326E-03 0.204E-02 0.770E-03 -.528E+02 0.534E+01 -.628E+01 0.519E+02 -.725E+01 0.676E+01 0.993E+00 0.193E+01 -.515E+00 0.469E-03 -.300E-02 0.120E-02 0.528E+02 0.534E+01 0.628E+01 -.519E+02 -.725E+01 -.676E+01 -.993E+00 0.193E+01 0.515E+00 -.469E-03 -.300E-02 -.120E-02 0.528E+02 -.534E+01 0.628E+01 -.519E+02 0.725E+01 -.676E+01 -.993E+00 -.193E+01 0.515E+00 -.469E-03 0.300E-02 -.120E-02 -.528E+02 -.534E+01 -.628E+01 0.519E+02 0.725E+01 0.676E+01 0.993E+00 -.193E+01 -.515E+00 0.469E-03 0.300E-02 0.120E-02 0.531E+02 -.487E+01 0.114E+02 -.557E+02 0.650E+01 -.114E+02 0.254E+01 -.160E+01 0.305E-01 0.175E-02 -.587E-02 0.275E-03 -.531E+02 -.487E+01 -.114E+02 0.557E+02 0.650E+01 0.114E+02 -.254E+01 -.160E+01 -.305E-01 -.175E-02 -.587E-02 -.275E-03 -.531E+02 0.487E+01 -.114E+02 0.557E+02 -.650E+01 0.114E+02 -.254E+01 0.160E+01 -.305E-01 -.175E-02 0.587E-02 -.275E-03 0.531E+02 0.487E+01 0.114E+02 -.557E+02 -.650E+01 -.114E+02 0.254E+01 0.160E+01 0.305E-01 0.175E-02 0.587E-02 0.275E-03 0.883E+01 -.148E-05 -.539E+02 -.917E+01 -.672E-06 0.542E+02 0.343E+00 0.184E-13 -.240E+00 -.544E-02 0.167E-07 0.151E-02 -.883E+01 0.148E-05 0.539E+02 0.917E+01 0.672E-06 -.542E+02 -.343E+00 -.184E-13 0.240E+00 0.544E-02 -.167E-07 -.151E-02 0.367E+02 -.111E-05 0.716E+02 -.373E+02 0.259E-05 -.720E+02 0.587E+00 -.349E-13 0.456E+00 -.446E-02 0.254E-07 0.801E-03 -.367E+02 0.111E-05 -.716E+02 0.373E+02 -.259E-05 0.720E+02 -.587E+00 0.349E-13 -.456E+00 0.446E-02 -.254E-07 -.801E-03 0.207E+02 -.815E+02 0.307E+02 -.209E+02 0.817E+02 -.312E+02 0.252E+00 -.121E+00 0.402E+00 0.160E-02 -.504E-03 0.816E-03 -.207E+02 -.815E+02 -.307E+02 0.209E+02 0.817E+02 0.312E+02 -.252E+00 -.121E+00 -.402E+00 -.160E-02 -.504E-03 -.816E-03 -.207E+02 0.815E+02 -.307E+02 0.209E+02 -.817E+02 0.312E+02 -.252E+00 0.121E+00 -.402E+00 -.160E-02 0.504E-03 -.816E-03 0.207E+02 0.815E+02 0.307E+02 -.209E+02 -.817E+02 -.312E+02 0.252E+00 0.121E+00 0.402E+00 0.160E-02 0.504E-03 0.816E-03 0.225E+02 -.229E+03 0.100E+03 -.323E+02 0.265E+03 -.121E+03 0.988E+01 -.354E+02 0.202E+02 0.277E-02 -.144E-01 0.503E-02 -.225E+02 -.229E+03 -.100E+03 0.323E+02 0.265E+03 0.121E+03 -.988E+01 -.354E+02 -.202E+02 -.277E-02 -.144E-01 -.503E-02 -.225E+02 0.229E+03 -.100E+03 0.323E+02 -.265E+03 0.121E+03 -.988E+01 0.354E+02 -.202E+02 -.277E-02 0.144E-01 -.503E-02 0.225E+02 0.229E+03 0.100E+03 -.323E+02 -.265E+03 -.121E+03 0.988E+01 0.354E+02 0.202E+02 0.277E-02 0.144E-01 0.503E-02 0.114E+02 0.235E+03 0.111E+03 -.198E+02 -.271E+03 -.133E+03 0.847E+01 0.362E+02 0.222E+02 -.391E-02 -.719E-02 0.165E-04 -.114E+02 0.235E+03 -.111E+03 0.198E+02 -.271E+03 0.133E+03 -.847E+01 0.362E+02 -.222E+02 0.391E-02 -.719E-02 -.165E-04 -.114E+02 -.235E+03 -.111E+03 0.198E+02 0.271E+03 0.133E+03 -.847E+01 -.362E+02 -.222E+02 0.391E-02 0.719E-02 -.165E-04 0.114E+02 -.235E+03 0.111E+03 -.198E+02 0.271E+03 -.133E+03 0.847E+01 -.362E+02 0.222E+02 -.391E-02 0.719E-02 0.165E-04 0.372E+02 0.152E+02 -.233E+03 -.516E+02 -.171E+02 0.274E+03 0.144E+02 0.187E+01 -.410E+02 -.181E-02 -.502E-02 0.134E-02 -.372E+02 0.152E+02 0.233E+03 0.516E+02 -.171E+02 -.274E+03 -.144E+02 0.187E+01 0.410E+02 0.181E-02 -.502E-02 -.134E-02 -.372E+02 -.152E+02 0.233E+03 0.516E+02 0.171E+02 -.274E+03 -.144E+02 -.187E+01 0.410E+02 0.181E-02 0.502E-02 -.134E-02 0.372E+02 -.152E+02 -.233E+03 -.516E+02 0.171E+02 0.274E+03 0.144E+02 -.187E+01 -.410E+02 -.181E-02 0.502E-02 0.134E-02 -.117E+02 -.202E+03 0.999E+02 0.339E+01 0.236E+03 -.116E+03 0.837E+01 -.340E+02 0.165E+02 -.202E-02 0.302E-02 -.588E-03 0.117E+02 -.202E+03 -.999E+02 -.339E+01 0.236E+03 0.116E+03 -.837E+01 -.340E+02 -.165E+02 0.202E-02 0.302E-02 0.588E-03 0.117E+02 0.202E+03 -.999E+02 -.339E+01 -.236E+03 0.116E+03 -.837E+01 0.340E+02 -.165E+02 0.202E-02 -.302E-02 0.588E-03 -.117E+02 0.202E+03 0.999E+02 0.339E+01 -.236E+03 -.116E+03 0.837E+01 0.340E+02 0.165E+02 -.202E-02 -.302E-02 -.588E-03 0.665E+01 0.194E+03 0.103E+03 -.171E+02 -.226E+03 -.119E+03 0.105E+02 0.320E+02 0.160E+02 0.194E-02 0.906E-02 0.416E-02 -.665E+01 0.194E+03 -.103E+03 0.171E+02 -.226E+03 0.119E+03 -.105E+02 0.320E+02 -.160E+02 -.194E-02 0.906E-02 -.416E-02 -.665E+01 -.194E+03 -.103E+03 0.171E+02 0.226E+03 0.119E+03 -.105E+02 -.320E+02 -.160E+02 -.194E-02 -.906E-02 -.416E-02 0.665E+01 -.194E+03 0.103E+03 -.171E+02 0.226E+03 -.119E+03 0.105E+02 -.320E+02 0.160E+02 0.194E-02 -.906E-02 0.416E-02 0.244E+02 -.146E+02 -.224E+03 -.370E+02 0.163E+02 0.263E+03 0.127E+02 -.169E+01 -.390E+02 0.380E-03 -.619E-02 -.819E-02 -.244E+02 -.146E+02 0.224E+03 0.370E+02 0.163E+02 -.263E+03 -.127E+02 -.169E+01 0.390E+02 -.380E-03 -.619E-02 0.819E-02 -.244E+02 0.146E+02 0.224E+03 0.370E+02 -.163E+02 -.263E+03 -.127E+02 0.169E+01 0.390E+02 -.380E-03 0.619E-02 0.819E-02 0.244E+02 0.146E+02 -.224E+03 -.370E+02 -.163E+02 0.263E+03 0.127E+02 0.169E+01 -.390E+02 0.380E-03 0.619E-02 -.819E-02 -.246E+03 -.467E+02 -.139E+02 0.286E+03 0.530E+02 0.181E+02 -.403E+02 -.634E+01 -.421E+01 0.102E-01 -.181E-02 0.122E-02 0.246E+03 -.467E+02 0.139E+02 -.286E+03 0.530E+02 -.181E+02 0.403E+02 -.634E+01 0.421E+01 -.102E-01 -.181E-02 -.122E-02 0.246E+03 0.467E+02 0.139E+02 -.286E+03 -.530E+02 -.181E+02 0.403E+02 0.634E+01 0.421E+01 -.102E-01 0.181E-02 -.122E-02 -.246E+03 0.467E+02 -.139E+02 0.286E+03 -.530E+02 0.181E+02 -.403E+02 0.634E+01 -.421E+01 0.102E-01 0.181E-02 0.122E-02 -.280E+03 0.180E+02 -.155E+01 0.327E+03 -.199E+02 0.256E+01 -.470E+02 0.189E+01 -.105E+01 -.835E-02 -.219E-02 -.904E-03 0.280E+03 0.180E+02 0.155E+01 -.327E+03 -.199E+02 -.256E+01 0.470E+02 0.189E+01 0.105E+01 0.835E-02 -.219E-02 0.904E-03 0.280E+03 -.180E+02 0.155E+01 -.327E+03 0.199E+02 -.256E+01 0.470E+02 -.189E+01 0.105E+01 0.835E-02 0.219E-02 0.904E-03 -.280E+03 -.180E+02 -.155E+01 0.327E+03 0.199E+02 0.256E+01 -.470E+02 -.189E+01 -.105E+01 -.835E-02 0.219E-02 -.904E-03 -.119E+02 -.755E-05 -.123E+03 -.321E+01 0.249E-05 0.910E+02 0.150E+02 -.244E-11 0.318E+02 0.330E-03 -.221E-07 0.247E-02 0.119E+02 0.755E-05 0.123E+03 0.321E+01 -.249E-05 -.910E+02 -.150E+02 0.244E-11 -.318E+02 -.330E-03 0.221E-07 -.247E-02 -.758E+00 0.191E-05 -.109E+03 -.334E+01 -.212E-05 0.757E+02 0.410E+01 -.253E-11 0.330E+02 0.107E-02 0.274E-08 -.330E-02 0.758E+00 -.191E-05 0.109E+03 0.334E+01 0.212E-05 -.757E+02 -.410E+01 0.253E-11 -.330E+02 -.107E-02 -.275E-08 0.330E-02 0.272E+02 0.527E+02 -.173E+01 -.319E+02 -.207E+02 -.822E+01 0.469E+01 -.320E+02 0.998E+01 -.134E-02 0.116E-02 -.164E-02 -.272E+02 0.527E+02 0.173E+01 0.319E+02 -.207E+02 0.822E+01 -.469E+01 -.320E+02 -.998E+01 0.134E-02 0.116E-02 0.164E-02 -.272E+02 -.527E+02 0.173E+01 0.319E+02 0.207E+02 0.822E+01 -.469E+01 0.320E+02 -.998E+01 0.134E-02 -.116E-02 0.164E-02 0.272E+02 -.527E+02 -.173E+01 -.319E+02 0.207E+02 -.822E+01 0.469E+01 0.320E+02 0.998E+01 -.134E-02 -.116E-02 -.164E-02 0.198E+02 -.108E+03 0.153E+03 -.552E+02 0.101E+03 -.171E+03 0.354E+02 0.641E+01 0.178E+02 -.229E-04 -.290E-02 0.322E-02 -.198E+02 -.108E+03 -.153E+03 0.552E+02 0.101E+03 0.171E+03 -.354E+02 0.641E+01 -.178E+02 0.228E-04 -.290E-02 -.322E-02 -.198E+02 0.108E+03 -.153E+03 0.552E+02 -.101E+03 0.171E+03 -.354E+02 -.641E+01 -.178E+02 0.229E-04 0.290E-02 -.322E-02 0.198E+02 0.108E+03 0.153E+03 -.552E+02 -.101E+03 -.171E+03 0.354E+02 -.641E+01 0.178E+02 -.228E-04 0.290E-02 0.322E-02 0.220E+02 0.989E+02 0.121E+03 -.582E+02 -.856E+02 -.125E+03 0.362E+02 -.133E+02 0.357E+01 -.623E-03 -.223E-02 -.392E-02 -.220E+02 0.989E+02 -.121E+03 0.582E+02 -.856E+02 0.125E+03 -.362E+02 -.133E+02 -.357E+01 0.623E-03 -.223E-02 0.392E-02 -.220E+02 -.989E+02 -.121E+03 0.582E+02 0.856E+02 0.125E+03 -.362E+02 0.133E+02 -.357E+01 0.623E-03 0.223E-02 0.392E-02 0.220E+02 -.989E+02 0.121E+03 -.582E+02 0.856E+02 -.125E+03 0.362E+02 0.133E+02 0.357E+01 -.623E-03 0.223E-02 -.392E-02 -.178E+02 0.334E+02 -.280E+02 0.397E+02 -.117E+02 0.410E+02 -.219E+02 -.218E+02 -.130E+02 0.334E-03 -.101E-02 0.239E-02 0.178E+02 0.334E+02 0.280E+02 -.397E+02 -.117E+02 -.410E+02 0.219E+02 -.218E+02 0.130E+02 -.334E-03 -.101E-02 -.239E-02 0.178E+02 -.334E+02 0.280E+02 -.397E+02 0.117E+02 -.410E+02 0.219E+02 0.218E+02 0.130E+02 -.334E-03 0.101E-02 -.239E-02 -.178E+02 -.334E+02 -.280E+02 0.397E+02 0.117E+02 0.410E+02 -.219E+02 0.218E+02 -.130E+02 0.334E-03 0.101E-02 0.239E-02 0.348E+02 -.486E-05 -.528E+02 -.631E+02 0.486E-08 0.299E+02 0.283E+02 -.176E-11 0.229E+02 0.189E-02 -.140E-07 -.293E-02 -.348E+02 0.486E-05 0.528E+02 0.631E+02 -.486E-08 -.299E+02 -.283E+02 0.176E-11 -.229E+02 -.189E-02 0.140E-07 0.293E-02 -.740E+02 0.111E-06 -.344E+02 0.820E+02 0.539E-06 0.357E+02 -.793E+01 0.917E-13 -.120E+01 -.760E-03 -.997E-08 0.736E-04 0.740E+02 -.111E-06 0.344E+02 -.820E+02 -.539E-06 -.357E+02 0.793E+01 -.917E-13 0.120E+01 0.760E-03 0.997E-08 -.736E-04 0.288E+02 -.366E-06 -.952E+02 -.325E+02 0.432E-06 0.103E+03 0.376E+01 0.583E-12 -.761E+01 -.499E-04 -.638E-08 0.245E-03 -.288E+02 0.366E-06 0.952E+02 0.325E+02 -.432E-06 -.103E+03 -.376E+01 -.583E-12 0.761E+01 0.499E-04 0.638E-08 -.245E-03 -.535E+02 -.103E-05 -.391E+02 0.603E+02 -.181E-06 0.420E+02 -.678E+01 0.220E-12 -.286E+01 0.784E-03 0.218E-08 -.182E-03 0.535E+02 0.103E-05 0.391E+02 -.603E+02 0.181E-06 -.420E+02 0.678E+01 -.220E-12 0.286E+01 -.784E-03 -.218E-08 0.182E-03 0.482E+02 -.250E-06 -.893E+02 -.534E+02 0.572E-07 0.960E+02 0.522E+01 0.509E-12 -.664E+01 -.222E-05 -.229E-08 -.373E-03 -.482E+02 0.250E-06 0.893E+02 0.534E+02 -.572E-07 -.960E+02 -.522E+01 -.509E-12 0.664E+01 0.222E-05 0.229E-08 0.373E-03 -.350E+02 0.279E+02 -.493E+02 0.393E+02 -.299E+02 0.545E+02 -.432E+01 0.195E+01 -.522E+01 -.794E-03 0.239E-03 -.829E-03 0.350E+02 0.279E+02 0.493E+02 -.393E+02 -.299E+02 -.545E+02 0.432E+01 0.195E+01 0.522E+01 0.794E-03 0.239E-03 0.829E-03 0.350E+02 -.279E+02 0.493E+02 -.393E+02 0.299E+02 -.545E+02 0.432E+01 -.195E+01 0.522E+01 0.794E-03 -.239E-03 0.829E-03 -.350E+02 -.279E+02 -.493E+02 0.393E+02 0.299E+02 0.545E+02 -.432E+01 -.195E+01 -.522E+01 -.794E-03 -.239E-03 -.829E-03 0.417E+02 0.647E+02 0.199E+02 -.460E+02 -.708E+02 -.218E+02 0.419E+01 0.607E+01 0.194E+01 -.509E-03 0.903E-04 -.746E-04 -.417E+02 0.647E+02 -.199E+02 0.460E+02 -.708E+02 0.218E+02 -.419E+01 0.607E+01 -.194E+01 0.509E-03 0.903E-04 0.746E-04 -.417E+02 -.647E+02 -.199E+02 0.460E+02 0.708E+02 0.218E+02 -.419E+01 -.607E+01 -.194E+01 0.509E-03 -.903E-04 0.746E-04 0.417E+02 -.647E+02 0.199E+02 -.460E+02 0.708E+02 -.218E+02 0.419E+01 -.607E+01 0.194E+01 -.509E-03 -.903E-04 -.746E-04 -.625E+02 -.184E+02 0.472E+02 0.694E+02 0.180E+02 -.508E+02 -.694E+01 0.415E+00 0.367E+01 0.181E-03 -.465E-03 0.259E-03 0.625E+02 -.184E+02 -.472E+02 -.694E+02 0.180E+02 0.508E+02 0.694E+01 0.415E+00 -.367E+01 -.181E-03 -.465E-03 -.259E-03 0.625E+02 0.184E+02 -.472E+02 -.694E+02 -.180E+02 0.508E+02 0.694E+01 -.415E+00 -.367E+01 -.181E-03 0.465E-03 -.259E-03 -.625E+02 0.184E+02 0.472E+02 0.694E+02 -.180E+02 -.508E+02 -.694E+01 -.415E+00 0.367E+01 0.181E-03 0.465E-03 0.259E-03 -.202E+02 -.457E+02 -.241E+02 0.216E+02 0.492E+02 0.310E+02 -.139E+01 -.354E+01 -.688E+01 0.145E-04 -.374E-03 0.488E-03 0.202E+02 -.457E+02 0.241E+02 -.216E+02 0.492E+02 -.310E+02 0.139E+01 -.354E+01 0.688E+01 -.145E-04 -.374E-03 -.488E-03 0.202E+02 0.457E+02 0.241E+02 -.216E+02 -.492E+02 -.310E+02 0.139E+01 0.354E+01 0.688E+01 -.145E-04 0.374E-03 -.488E-03 -.202E+02 0.457E+02 -.241E+02 0.216E+02 -.492E+02 0.310E+02 -.139E+01 0.354E+01 -.688E+01 0.145E-04 0.374E-03 0.488E-03 -.524E+02 0.281E+02 0.660E+02 0.580E+02 -.289E+02 -.722E+02 -.560E+01 0.681E+00 0.620E+01 -.817E-03 -.368E-03 0.392E-03 0.524E+02 0.281E+02 -.660E+02 -.580E+02 -.289E+02 0.722E+02 0.560E+01 0.681E+00 -.620E+01 0.817E-03 -.368E-03 -.392E-03 0.524E+02 -.281E+02 -.660E+02 -.580E+02 0.289E+02 0.722E+02 0.560E+01 -.681E+00 -.620E+01 0.817E-03 0.368E-03 -.392E-03 -.524E+02 -.281E+02 0.660E+02 0.580E+02 0.289E+02 -.722E+02 -.560E+01 -.681E+00 0.620E+01 -.817E-03 0.368E-03 0.392E-03 -.297E+02 0.495E+02 -.228E+02 0.323E+02 -.534E+02 0.291E+02 -.258E+01 0.394E+01 -.637E+01 -.246E-03 0.580E-04 -.829E-03 0.297E+02 0.495E+02 0.228E+02 -.323E+02 -.534E+02 -.291E+02 0.258E+01 0.394E+01 0.637E+01 0.246E-03 0.580E-04 0.829E-03 0.297E+02 -.495E+02 0.228E+02 -.323E+02 0.534E+02 -.291E+02 0.258E+01 -.394E+01 0.637E+01 0.246E-03 -.580E-04 0.829E-03 -.297E+02 -.495E+02 -.228E+02 0.323E+02 0.534E+02 0.291E+02 -.258E+01 -.394E+01 -.637E+01 -.246E-03 -.580E-04 -.829E-03 -.209E+01 0.803E+02 -.250E+01 0.272E+01 -.880E+02 0.185E+01 -.662E+00 0.770E+01 0.645E+00 -.259E-03 0.381E-04 0.311E-03 0.209E+01 0.803E+02 0.250E+01 -.272E+01 -.880E+02 -.185E+01 0.662E+00 0.770E+01 -.645E+00 0.259E-03 0.381E-04 -.311E-03 0.209E+01 -.803E+02 0.250E+01 -.272E+01 0.880E+02 -.185E+01 0.662E+00 -.770E+01 -.645E+00 0.259E-03 -.381E-04 -.311E-03 -.209E+01 -.803E+02 -.250E+01 0.272E+01 0.880E+02 0.185E+01 -.662E+00 -.770E+01 0.645E+00 -.259E-03 -.381E-04 0.311E-03 0.464E+02 -.118E+02 0.215E+02 -.532E+02 0.137E+02 -.253E+02 0.678E+01 -.189E+01 0.379E+01 -.100E-03 -.442E-03 0.181E-03 -.464E+02 -.118E+02 -.215E+02 0.532E+02 0.137E+02 0.253E+02 -.678E+01 -.189E+01 -.379E+01 0.100E-03 -.442E-03 -.181E-03 -.464E+02 0.118E+02 -.215E+02 0.532E+02 -.137E+02 0.253E+02 -.678E+01 0.189E+01 -.379E+01 0.100E-03 0.442E-03 -.181E-03 0.464E+02 0.118E+02 0.215E+02 -.532E+02 -.137E+02 -.253E+02 0.678E+01 0.189E+01 0.379E+01 -.100E-03 0.442E-03 0.181E-03 -.594E+02 -.990E-07 0.153E+02 0.665E+02 0.166E-06 -.178E+02 -.708E+01 -.188E-12 0.245E+01 -.220E-03 -.393E-09 -.281E-04 0.594E+02 0.990E-07 -.153E+02 -.665E+02 -.166E-06 0.178E+02 0.708E+01 0.188E-12 -.245E+01 0.220E-03 0.394E-09 0.281E-04 0.133E+02 -.105E-06 -.800E+02 -.137E+02 -.119E-07 0.882E+02 0.414E+00 0.624E-12 -.813E+01 0.469E-03 0.210E-08 -.576E-03 -.133E+02 0.105E-06 0.800E+02 0.137E+02 0.119E-07 -.882E+02 -.414E+00 -.624E-12 0.813E+01 -.469E-03 -.210E-08 0.576E-03 ----------------------------------------------------------------------------------------------- -.203E-09 -.779E-10 0.188E-09 0.350E-12 0.421E-12 -.284E-13 -.293E-13 0.213E-13 -.124E-13 0.146E-10 -.480E-10 0.101E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45134 -0.00000 3.86970 -0.010843 0.000000 -0.001254 5.52389 -0.00000 5.47420 0.010843 -0.000000 0.001254 2.91666 -0.00000 8.84748 0.004261 -0.000000 0.008262 16.05857 -0.00000 0.49642 -0.004261 0.000000 -0.008262 23.01349 4.92453 7.77746 -0.001512 -0.003419 0.002658 15.86800 4.92453 1.33446 0.001512 -0.003419 -0.002658 5.91487 3.07764 1.45045 0.001512 0.003419 -0.002658 13.06036 3.07764 7.89345 -0.001512 0.003419 0.002658 9.48761 -0.00000 4.67195 -0.000000 0.000000 0.000000 0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.51105 4.00108 4.72995 -0.000000 0.000000 0.000000 14.46418 4.00108 4.61396 -0.000000 0.000000 0.000000 19.71086 4.01325 2.13515 -0.003635 -0.005137 -0.003146 19.17063 4.01325 6.97677 0.003635 -0.005137 0.003146 9.21750 3.98891 7.09276 0.003635 0.005137 0.003146 9.75773 3.98891 2.25114 -0.003635 0.005137 -0.003146 21.33984 5.26376 4.69975 0.011485 0.005823 -0.010158 17.54165 5.26376 4.41216 -0.011485 0.005823 0.010158 7.58852 2.73840 4.52816 -0.011485 -0.005823 0.010158 11.38671 2.73840 4.81575 0.011485 -0.005823 -0.010158 17.04648 2.75162 9.25896 -0.021166 0.019056 -0.019941 21.83500 2.75162 -0.14704 0.021166 0.019056 0.019941 11.88188 5.25055 -0.03105 0.021166 -0.019056 0.019941 7.09335 5.25055 9.37495 -0.021166 -0.019056 -0.019941 3.91753 -0.00000 2.53533 -0.006811 -0.000000 0.003326 15.05770 -0.00000 6.80857 0.006811 0.000000 -0.003326 2.22851 -0.00000 5.74092 -0.001202 -0.000000 0.009753 16.74672 -0.00000 3.60299 0.001202 0.000000 -0.009753 23.44733 6.20807 1.01530 -0.004754 0.003580 -0.000993 15.43416 6.20807 8.09662 0.004754 0.003580 0.000993 5.48103 1.79410 8.21261 0.004754 -0.003580 0.000993 13.49420 1.79410 1.13129 -0.004754 -0.003580 -0.000993 20.44464 3.86583 8.55961 -0.012223 0.017710 -0.018136 18.43685 3.86583 0.55231 0.012223 0.017710 0.018136 8.48372 4.13634 0.66830 0.012223 -0.017710 0.018136 10.49151 4.13634 8.67560 -0.012223 -0.017710 -0.018136 20.93785 4.15531 3.80620 -0.002235 -0.002979 -0.000154 17.94364 4.15531 5.30571 0.002235 -0.002979 0.000154 7.99051 3.84686 5.42171 0.002235 0.002979 0.000154 10.98472 3.84686 3.92220 -0.002235 0.002979 -0.000154 20.75319 5.07983 6.04126 -0.001522 -0.001917 0.012086 18.12829 5.07983 3.07066 0.001522 -0.001917 -0.012086 8.17516 2.92233 3.18665 0.001522 0.001917 -0.012086 10.80007 2.92233 6.15725 -0.001522 0.001917 0.012086 20.89723 6.57584 4.10713 0.004432 -0.003325 0.002979 17.98425 6.57584 5.00479 -0.004432 -0.003325 -0.002979 8.03112 1.42633 5.12078 -0.004432 0.003325 -0.002979 10.94410 1.42633 4.22312 0.004432 0.003325 0.002979 20.38181 1.45316 8.85224 -0.018920 -0.047141 -0.013074 18.49968 1.45316 0.25967 0.018920 -0.047141 0.013074 8.54655 6.54900 0.37567 0.018920 0.047141 0.013074 10.42868 6.54900 8.96824 -0.018920 0.047141 -0.013074 21.29938 2.95348 1.22941 -0.009803 -0.000663 0.028806 17.58211 2.95348 7.88251 0.009803 -0.000663 -0.028806 7.62898 5.04868 7.99850 0.009803 0.000663 -0.028806 11.34625 5.04868 1.34540 -0.009803 0.000663 0.028806 22.82687 5.33581 4.80905 -0.011187 0.000139 -0.001877 16.05462 5.33581 4.30286 0.011187 0.000139 0.001877 6.10149 2.66636 4.41886 0.011187 -0.000139 0.001877 12.87374 2.66636 4.92505 -0.011187 -0.000139 -0.001877 3.39810 2.68884 0.10275 0.018718 -0.005387 0.001531 15.57713 2.68884 9.24115 -0.018718 -0.005387 -0.001531 25.53026 5.31333 9.12516 -0.018718 0.005387 -0.001531 13.35123 5.31333 -0.01324 0.018718 0.005387 0.001531 0.76730 -0.00000 1.92598 -0.047470 0.000000 -0.004670 18.20793 -0.00000 7.41792 0.047470 -0.000000 0.004670 10.01327 -0.00000 6.63290 -0.000197 -0.000000 0.011479 8.96196 -0.00000 2.71100 0.000197 0.000000 -0.011479 3.63398 2.72157 6.09844 0.003387 -0.005594 0.004033 15.34125 2.72157 3.24546 -0.003387 -0.005594 -0.004033 25.29438 5.28060 3.12947 -0.003387 0.005594 -0.004033 13.58711 5.28060 5.98245 0.003387 0.005594 0.004033 20.44261 5.83248 1.46402 0.003120 -0.001441 -0.005970 18.43888 5.83248 7.64790 -0.003120 -0.001441 0.005970 8.48575 2.16969 7.76389 -0.003120 0.001441 0.005970 10.48948 2.16969 1.58001 0.003120 0.001441 -0.005970 19.82223 2.18564 6.22172 0.001009 -0.010392 -0.013175 19.05926 2.18564 2.89020 -0.001009 -0.010392 0.013175 9.10613 5.81652 3.00619 -0.001009 0.010392 0.013175 9.86910 5.81652 6.33771 0.001009 0.010392 -0.013175 3.61343 3.00210 3.17874 -0.008881 0.005412 0.000792 15.36180 3.00210 6.16516 0.008881 0.005412 -0.000792 25.31493 5.00006 6.04917 0.008881 -0.005412 -0.000792 13.56656 5.00006 3.06275 -0.008881 -0.005412 0.000792 12.27732 -0.00000 7.93004 0.006867 0.000000 -0.001116 6.69791 -0.00000 1.41386 -0.006867 -0.000000 0.001116 1.73682 -0.00000 2.08802 0.031767 -0.000000 0.017771 17.23841 -0.00000 7.25588 -0.031767 0.000000 -0.017771 0.34777 -0.00000 2.80224 -0.012283 -0.000000 0.004981 18.62746 -0.00000 6.54167 0.012283 0.000000 -0.004981 10.92779 -0.00000 7.03565 0.003129 -0.000000 0.001000 8.04744 -0.00000 2.30825 -0.003129 0.000000 -0.001000 9.41665 -0.00000 7.39983 0.003256 0.000000 -0.003868 9.55858 -0.00000 1.94408 -0.003256 -0.000000 0.003868 4.24484 2.42044 6.83861 0.002758 0.009273 0.003664 14.73038 2.42044 2.50529 -0.002758 0.009273 -0.003664 24.68351 5.58172 2.38930 -0.002758 -0.009273 -0.003664 14.19797 5.58172 6.72262 0.002758 -0.009273 0.003664 3.10165 1.91967 5.85624 0.006278 0.012170 0.010807 15.87358 1.91967 3.48766 -0.006278 0.012170 -0.010807 25.82671 6.08249 3.37167 -0.006278 -0.012170 -0.010807 13.05478 6.08249 5.74025 0.006278 -0.012170 0.010807 21.32651 5.78301 1.02404 -0.004387 0.000601 0.008255 17.55497 5.78301 8.08788 0.004387 0.000601 -0.008255 7.60185 2.21915 8.20387 0.004387 -0.000601 -0.008255 11.37338 2.21915 1.14003 -0.004387 -0.000601 0.008255 20.63935 6.27461 2.32583 -0.005005 -0.002510 0.011071 18.24213 6.27461 6.78608 0.005005 -0.002510 -0.011071 8.28901 1.72755 6.90208 0.005005 0.002510 -0.011071 10.68622 1.72755 2.44183 -0.005005 0.002510 0.011071 20.49029 2.10275 5.51674 0.004240 0.013944 -0.002169 18.39120 2.10275 3.59518 -0.004240 0.013944 0.002169 8.43807 5.89942 3.71117 -0.004240 -0.013944 0.002169 10.53716 5.89942 5.63273 0.004240 -0.013944 -0.002169 20.16693 1.69206 7.00501 0.006574 0.011267 -0.016103 18.71456 1.69206 2.10691 -0.006574 0.011267 0.016103 8.76143 6.31011 2.22290 -0.006574 -0.011267 0.016103 10.21380 6.31011 7.12100 0.006574 -0.011267 -0.016103 3.68923 2.01978 3.09071 0.003956 -0.007184 0.002916 15.28600 2.01978 6.25319 -0.003956 -0.007184 -0.002916 25.23913 5.98238 6.13720 -0.003956 0.007184 -0.002916 13.64236 5.98238 2.97472 0.003956 0.007184 0.002916 22.68046 3.22235 2.47676 -0.001723 -0.009532 0.001166 16.20103 3.22235 6.63516 0.001723 -0.009532 -0.001166 6.24790 4.77981 6.75115 0.001723 0.009532 -0.001166 12.72733 4.77981 2.59275 -0.001723 0.009532 0.001166 13.22465 -0.00000 7.63402 0.000420 0.000000 -0.007281 5.75058 -0.00000 1.70988 -0.000420 -0.000000 0.007281 12.25426 -0.00000 8.91082 0.001576 0.000000 -0.008693 6.72097 -0.00000 0.43308 -0.001576 -0.000000 0.008693 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7258649818 eV energy without entropy= -689.7258649818 energy(sigma->0) = -689.72586498 d Force = 0.4066851E-03[-0.225E-03, 0.104E-02] d Energy = 0.4407792E-03-0.341E-04 d Force =-0.2451986E+01[-0.246E+01,-0.245E+01] d Ewald =-0.5185138E+00-0.193E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.000441 1 .order -0.000440 -0.001133 0.000254 (g-gl).g = 0.113E-02 g.g = 0.113E-02 gl.gl = 0.000E+00 g(Force) = 0.104E-02 g(Stress)= 0.945E-04 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.81709 (harmonic = 0.81709) maximal distance =0.00085028 next E = -689.725887 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.6384055E-03 (-0.5123141E-03) number of electron 560.0000030 magnetization augmentation part 35.0972998 magnetization free energy = -0.677344674779E+03 energy without entropy= -0.677344674779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2453438E-05 (-0.1321750E-04) number of electron 560.0000030 magnetization augmentation part 35.0958741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 1.2655 free energy = -0.677344677232E+03 energy without entropy= -0.677344677232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1952059E-05 (-0.9914819E-06) number of electron 560.0000030 magnetization augmentation part 35.0958741 magnetization free energy = -0.677344675280E+03 energy without entropy= -0.677344675280E+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 -35.5038 2 -35.5038 3 -35.1478 4 -35.1478 5 -35.0406 6 -35.0406 7 -35.0406 8 -35.0406 9 -39.0902 10 -39.1832 11 -39.0389 12 -39.0389 13 -39.0336 14 -39.0336 15 -39.0336 16 -39.0336 17 -95.1219 18 -95.1219 19 -95.1219 20 -95.1219 21 -94.8520 22 -94.8520 23 -94.8520 24 -94.8520 25 -93.8676 26 -93.8676 27 -93.3572 28 -93.3572 29 -93.2234 30 -93.2234 31 -93.2234 32 -93.2234 33 -74.4164 34 -74.4164 35 -74.4164 36 -74.4164 37 -74.6178 38 -74.6178 39 -74.6178 40 -74.6178 41 -74.6110 42 -74.6110 43 -74.6110 44 -74.6110 45 -74.7981 46 -74.7981 47 -74.7981 48 -74.7981 49 -74.6058 50 -74.6058 51 -74.6058 52 -74.6058 53 -74.5046 54 -74.5046 55 -74.5046 56 -74.5046 57 -74.6944 58 -74.6944 59 -74.6944 60 -74.6944 61 -74.1759 62 -74.1759 63 -74.1759 64 -74.1759 65 -75.1943 66 -75.1943 67 -74.8543 68 -74.8543 69 -75.0874 70 -75.0874 71 -75.0874 72 -75.0874 73 -74.8666 74 -74.8666 75 -74.8666 76 -74.8666 77 -75.2802 78 -75.2802 79 -75.2802 80 -75.2802 81 -75.1315 82 -75.1315 83 -75.1315 84 -75.1315 85 -75.0468 86 -75.0468 87 -38.7165 88 -38.7165 89 -39.0966 90 -39.0966 91 -38.0122 92 -38.0122 93 -38.9377 94 -38.9377 95 -38.2470 96 -38.2470 97 -38.2470 98 -38.2470 99 -38.5545 100 -38.5545 101 -38.5545 102 -38.5545 103 -38.2751 104 -38.2751 105 -38.2751 106 -38.2751 107 -38.5002 108 -38.5002 109 -38.5002 110 -38.5002 111 -39.0452 112 -39.0452 113 -39.0452 114 -39.0452 115 -38.7236 116 -38.7236 117 -38.7236 118 -38.7236 119 -38.6280 120 -38.6279 121 -38.6280 122 -38.6279 123 -38.4824 124 -38.4824 125 -38.4824 126 -38.4824 127 -38.5606 128 -38.5606 129 -38.7176 130 -38.7176 E-fermi : -0.2191 XC(G=0): -8.5450 alpha+bet : -7.7319 Fermi energy: -0.2191257537 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2208 2.00000 2 -28.2208 2.00000 3 -27.8817 2.00000 4 -27.8817 2.00000 5 -27.7701 2.00000 6 -27.7701 2.00000 7 -27.7640 2.00000 8 -27.7639 2.00000 9 -23.5494 2.00000 10 -23.5403 2.00000 11 -23.4846 2.00000 12 -23.4814 2.00000 13 -23.2662 2.00000 14 -23.2606 2.00000 15 -23.2054 2.00000 16 -23.2009 2.00000 17 -20.0633 2.00000 18 -20.0399 2.00000 19 -19.9898 2.00000 20 -19.9714 2.00000 21 -19.9199 2.00000 22 -19.8943 2.00000 23 -19.8941 2.00000 24 -19.8940 2.00000 25 -19.8303 2.00000 26 -19.8142 2.00000 27 -19.8068 2.00000 28 -19.8049 2.00000 29 -19.7007 2.00000 30 -19.6967 2.00000 31 -19.6823 2.00000 32 -19.6790 2.00000 33 -19.6702 2.00000 34 -19.6504 2.00000 35 -19.6496 2.00000 36 -19.6419 2.00000 37 -19.4060 2.00000 38 -19.3597 2.00000 39 -19.3566 2.00000 40 -19.3485 2.00000 41 -19.3113 2.00000 42 -19.3104 2.00000 43 -19.3009 2.00000 44 -19.2958 2.00000 45 -19.2765 2.00000 46 -19.2729 2.00000 47 -19.2153 2.00000 48 -19.2082 2.00000 49 -19.1896 2.00000 50 -19.1457 2.00000 51 -19.1109 2.00000 52 -19.0843 2.00000 53 -19.0790 2.00000 54 -19.0728 2.00000 55 -19.0249 2.00000 56 -19.0219 2.00000 57 -19.0188 2.00000 58 -19.0081 2.00000 59 -18.9683 2.00000 60 -18.9480 2.00000 61 -18.9106 2.00000 62 -18.8873 2.00000 63 -13.5227 2.00000 64 -13.5212 2.00000 65 -12.9807 2.00000 66 -12.9743 2.00000 67 -12.9348 2.00000 68 -12.9315 2.00000 69 -12.8403 2.00000 70 -12.8371 2.00000 71 -11.7241 2.00000 72 -11.7241 2.00000 73 -11.7212 2.00000 74 -11.7195 2.00000 75 -11.6940 2.00000 76 -11.6938 2.00000 77 -11.4151 2.00000 78 -11.4118 2.00000 79 -11.3845 2.00000 80 -11.3812 2.00000 81 -11.3741 2.00000 82 -11.3736 2.00000 83 -11.3463 2.00000 84 -11.3392 2.00000 85 -11.3156 2.00000 86 -11.3109 2.00000 87 -11.2859 2.00000 88 -11.2822 2.00000 89 -11.2595 2.00000 90 -11.2561 2.00000 91 -11.2553 2.00000 92 -11.2546 2.00000 93 -11.2435 2.00000 94 -11.2422 2.00000 95 -9.5913 2.00000 96 -9.4211 2.00000 97 -9.3882 2.00000 98 -9.2437 2.00000 99 -9.2177 2.00000 100 -9.0054 2.00000 101 -8.9969 2.00000 102 -8.8435 2.00000 103 -8.1133 2.00000 104 -7.9867 2.00000 105 -7.8968 2.00000 106 -7.8523 2.00000 107 -7.8398 2.00000 108 -7.8181 2.00000 109 -7.7670 2.00000 110 -7.7603 2.00000 111 -7.7291 2.00000 112 -7.6509 2.00000 113 -7.6434 2.00000 114 -7.6151 2.00000 115 -7.5956 2.00000 116 -7.5672 2.00000 117 -7.5429 2.00000 118 -7.5141 2.00000 119 -7.4685 2.00000 120 -7.4619 2.00000 121 -7.4089 2.00000 122 -7.3312 2.00000 123 -7.3187 2.00000 124 -7.2029 2.00000 125 -7.1283 2.00000 126 -7.1198 2.00000 127 -7.0910 2.00000 128 -7.0223 2.00000 129 -6.9130 2.00000 130 -6.8792 2.00000 131 -6.7804 2.00000 132 -6.7708 2.00000 133 -6.7337 2.00000 134 -6.7206 2.00000 135 -6.6756 2.00000 136 -6.6277 2.00000 137 -6.5321 2.00000 138 -6.5141 2.00000 139 -6.5029 2.00000 140 -6.3892 2.00000 141 -6.3777 2.00000 142 -6.3659 2.00000 143 -6.2399 2.00000 144 -6.2324 2.00000 145 -6.0885 2.00000 146 -6.0866 2.00000 147 -5.8961 2.00000 148 -5.8569 2.00000 149 -5.4937 2.00000 150 -5.4564 2.00000 151 -5.3157 2.00000 152 -5.2943 2.00000 153 -5.0913 2.00000 154 -5.0542 2.00000 155 -5.0340 2.00000 156 -4.9745 2.00000 157 -4.9741 2.00000 158 -4.8110 2.00000 159 -4.7086 2.00000 160 -4.6890 2.00000 161 -4.6819 2.00000 162 -4.5831 2.00000 163 -4.5641 2.00000 164 -4.5168 2.00000 165 -4.4816 2.00000 166 -4.4505 2.00000 167 -4.2978 2.00000 168 -4.2835 2.00000 169 -3.9295 2.00000 170 -3.8544 2.00000 171 -3.8270 2.00000 172 -3.7805 2.00000 173 -3.7525 2.00000 174 -3.7280 2.00000 175 -3.6488 2.00000 176 -3.6186 2.00000 177 -3.6050 2.00000 178 -3.5814 2.00000 179 -3.5383 2.00000 180 -3.4897 2.00000 181 -3.4015 2.00000 182 -3.4005 2.00000 183 -3.3968 2.00000 184 -3.3719 2.00000 185 -3.3319 2.00000 186 -3.3165 2.00000 187 -3.2894 2.00000 188 -3.2603 2.00000 189 -3.2585 2.00000 190 -3.2336 2.00000 191 -3.1735 2.00000 192 -3.1297 2.00000 193 -3.1058 2.00000 194 -3.0846 2.00000 195 -3.0527 2.00000 196 -2.9799 2.00000 197 -2.9765 2.00000 198 -2.9570 2.00000 199 -2.9451 2.00000 200 -2.8901 2.00000 201 -2.8768 2.00000 202 -2.7990 2.00000 203 -2.7429 2.00000 204 -2.7333 2.00000 205 -2.7207 2.00000 206 -2.6968 2.00000 207 -2.6755 2.00000 208 -2.6547 2.00000 209 -2.5462 2.00000 210 -2.5303 2.00000 211 -2.4335 2.00000 212 -2.4035 2.00000 213 -2.3884 2.00000 214 -2.3861 2.00000 215 -2.3110 2.00000 216 -2.3028 2.00000 217 -2.2895 2.00000 218 -2.2400 2.00000 219 -2.2034 2.00000 220 -2.1428 2.00000 221 -2.0829 2.00000 222 -2.0810 2.00000 223 -2.0601 2.00000 224 -1.9377 2.00000 225 -1.9324 2.00000 226 -1.9200 2.00000 227 -1.9097 2.00000 228 -1.8864 2.00000 229 -1.6948 2.00000 230 -1.6910 2.00000 231 -1.6766 2.00000 232 -1.6617 2.00000 233 -1.6266 2.00000 234 -1.6231 2.00000 235 -1.5480 2.00000 236 -1.5190 2.00000 237 -1.4273 2.00000 238 -1.4190 2.00000 239 -1.4056 2.00000 240 -1.3432 2.00000 241 -1.3108 2.00000 242 -1.3097 2.00000 243 -1.3061 2.00000 244 -1.2998 2.00000 245 -1.2769 2.00000 246 -1.2301 2.00000 247 -1.2234 2.00000 248 -1.2026 2.00000 249 -1.1990 2.00000 250 -1.1666 2.00000 251 -1.1428 2.00000 252 -1.1150 2.00000 253 -1.1060 2.00000 254 -1.0782 2.00000 255 -1.0773 2.00000 256 -1.0649 2.00000 257 -1.0413 2.00000 258 -1.0378 2.00000 259 -1.0306 2.00000 260 -1.0166 2.00000 261 -0.9908 2.00000 262 -0.9827 2.00000 263 -0.9746 2.00000 264 -0.9740 2.00000 265 -0.9707 2.00000 266 -0.9610 2.00000 267 -0.9041 2.00000 268 -0.8892 2.00000 269 -0.8706 2.00000 270 -0.8528 2.00000 271 -0.8109 2.00000 272 -0.8066 2.00000 273 -0.8025 2.00000 274 -0.7891 2.00000 275 -0.7122 2.00000 276 -0.7086 2.00000 277 -0.6967 2.00000 278 -0.6852 2.00000 279 -0.4913 2.00000 280 -0.4814 2.00000 281 4.4732 0.00000 282 5.6076 0.00000 283 5.7897 0.00000 284 6.1154 0.00000 285 6.2217 0.00000 286 6.3810 0.00000 287 6.4420 0.00000 288 6.4901 0.00000 289 6.6366 0.00000 290 6.7315 0.00000 291 6.8324 0.00000 292 6.9298 0.00000 293 6.9799 0.00000 294 7.0224 0.00000 295 7.1600 0.00000 296 7.1610 0.00000 297 7.1616 0.00000 298 7.2681 0.00000 299 7.3748 0.00000 300 7.4700 0.00000 301 7.4968 0.00000 302 7.5151 0.00000 303 7.5879 0.00000 304 7.5981 0.00000 305 7.5985 0.00000 306 7.6051 0.00000 307 7.6326 0.00000 308 7.7350 0.00000 309 7.7468 0.00000 310 7.8022 0.00000 311 7.8316 0.00000 312 7.8390 0.00000 313 7.8725 0.00000 314 7.9527 0.00000 315 7.9561 0.00000 316 7.9696 0.00000 317 7.9945 0.00000 318 8.0024 0.00000 319 8.0316 0.00000 320 8.0702 0.00000 321 8.0880 0.00000 322 8.1049 0.00000 323 8.1520 0.00000 324 8.2225 0.00000 325 8.2660 0.00000 326 8.2704 0.00000 327 8.2794 0.00000 328 8.3201 0.00000 329 8.3834 0.00000 330 8.4243 0.00000 331 8.4588 0.00000 332 8.4981 0.00000 333 8.5162 0.00000 334 8.5259 0.00000 335 8.5299 0.00000 336 8.5650 0.00000 337 8.6077 0.00000 338 8.6200 0.00000 339 8.7069 0.00000 340 8.7208 0.00000 341 8.7471 0.00000 342 8.7595 0.00000 343 8.7828 0.00000 344 8.8103 0.00000 345 8.8127 0.00000 346 8.8661 0.00000 347 8.8982 0.00000 348 8.9353 0.00000 349 8.9539 0.00000 350 9.0418 0.00000 351 9.0582 0.00000 352 9.1023 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2208 2.00000 2 -28.2208 2.00000 3 -27.8817 2.00000 4 -27.8817 2.00000 5 -27.7701 2.00000 6 -27.7701 2.00000 7 -27.7639 2.00000 8 -27.7639 2.00000 9 -23.5486 2.00000 10 -23.5410 2.00000 11 -23.4854 2.00000 12 -23.4806 2.00000 13 -23.2667 2.00000 14 -23.2602 2.00000 15 -23.2050 2.00000 16 -23.2014 2.00000 17 -20.0632 2.00000 18 -20.0393 2.00000 19 -19.9901 2.00000 20 -19.9729 2.00000 21 -19.9158 2.00000 22 -19.8987 2.00000 23 -19.8938 2.00000 24 -19.8917 2.00000 25 -19.8312 2.00000 26 -19.8149 2.00000 27 -19.8060 2.00000 28 -19.8059 2.00000 29 -19.6991 2.00000 30 -19.6980 2.00000 31 -19.6856 2.00000 32 -19.6760 2.00000 33 -19.6683 2.00000 34 -19.6544 2.00000 35 -19.6458 2.00000 36 -19.6428 2.00000 37 -19.4038 2.00000 38 -19.3618 2.00000 39 -19.3567 2.00000 40 -19.3500 2.00000 41 -19.3157 2.00000 42 -19.3062 2.00000 43 -19.2988 2.00000 44 -19.2984 2.00000 45 -19.2767 2.00000 46 -19.2703 2.00000 47 -19.2219 2.00000 48 -19.2049 2.00000 49 -19.1815 2.00000 50 -19.1514 2.00000 51 -19.1095 2.00000 52 -19.0844 2.00000 53 -19.0787 2.00000 54 -19.0740 2.00000 55 -19.0255 2.00000 56 -19.0215 2.00000 57 -19.0191 2.00000 58 -19.0074 2.00000 59 -18.9682 2.00000 60 -18.9479 2.00000 61 -18.9106 2.00000 62 -18.8875 2.00000 63 -13.5220 2.00000 64 -13.5219 2.00000 65 -12.9779 2.00000 66 -12.9774 2.00000 67 -12.9333 2.00000 68 -12.9329 2.00000 69 -12.8388 2.00000 70 -12.8384 2.00000 71 -11.7244 2.00000 72 -11.7240 2.00000 73 -11.7207 2.00000 74 -11.7200 2.00000 75 -11.6939 2.00000 76 -11.6938 2.00000 77 -11.4136 2.00000 78 -11.4135 2.00000 79 -11.3839 2.00000 80 -11.3836 2.00000 81 -11.3733 2.00000 82 -11.3728 2.00000 83 -11.3431 2.00000 84 -11.3431 2.00000 85 -11.3130 2.00000 86 -11.3130 2.00000 87 -11.2840 2.00000 88 -11.2840 2.00000 89 -11.2583 2.00000 90 -11.2579 2.00000 91 -11.2549 2.00000 92 -11.2548 2.00000 93 -11.2428 2.00000 94 -11.2428 2.00000 95 -9.5789 2.00000 96 -9.4553 2.00000 97 -9.3723 2.00000 98 -9.2556 2.00000 99 -9.1758 2.00000 100 -9.0593 2.00000 101 -8.9611 2.00000 102 -8.8515 2.00000 103 -8.1045 2.00000 104 -7.9880 2.00000 105 -7.9357 2.00000 106 -7.8401 2.00000 107 -7.8223 2.00000 108 -7.8120 2.00000 109 -7.7660 2.00000 110 -7.7656 2.00000 111 -7.7040 2.00000 112 -7.7016 2.00000 113 -7.5987 2.00000 114 -7.5978 2.00000 115 -7.5905 2.00000 116 -7.5788 2.00000 117 -7.5417 2.00000 118 -7.5360 2.00000 119 -7.4675 2.00000 120 -7.4593 2.00000 121 -7.3970 2.00000 122 -7.3472 2.00000 123 -7.2770 2.00000 124 -7.2164 2.00000 125 -7.1635 2.00000 126 -7.1223 2.00000 127 -7.0945 2.00000 128 -7.0828 2.00000 129 -6.8617 2.00000 130 -6.8489 2.00000 131 -6.8128 2.00000 132 -6.7692 2.00000 133 -6.7231 2.00000 134 -6.6791 2.00000 135 -6.6787 2.00000 136 -6.6273 2.00000 137 -6.5682 2.00000 138 -6.5340 2.00000 139 -6.4809 2.00000 140 -6.3932 2.00000 141 -6.3751 2.00000 142 -6.3683 2.00000 143 -6.2361 2.00000 144 -6.2340 2.00000 145 -6.0952 2.00000 146 -6.0778 2.00000 147 -5.8879 2.00000 148 -5.8655 2.00000 149 -5.4817 2.00000 150 -5.4647 2.00000 151 -5.3352 2.00000 152 -5.2906 2.00000 153 -5.0766 2.00000 154 -5.0567 2.00000 155 -5.0370 2.00000 156 -4.9897 2.00000 157 -4.8990 2.00000 158 -4.8681 2.00000 159 -4.7111 2.00000 160 -4.7076 2.00000 161 -4.6155 2.00000 162 -4.5941 2.00000 163 -4.5584 2.00000 164 -4.5408 2.00000 165 -4.4788 2.00000 166 -4.4695 2.00000 167 -4.3057 2.00000 168 -4.2801 2.00000 169 -3.9396 2.00000 170 -3.8688 2.00000 171 -3.8064 2.00000 172 -3.7789 2.00000 173 -3.7494 2.00000 174 -3.7183 2.00000 175 -3.6706 2.00000 176 -3.6486 2.00000 177 -3.5821 2.00000 178 -3.5722 2.00000 179 -3.5389 2.00000 180 -3.5130 2.00000 181 -3.4055 2.00000 182 -3.3970 2.00000 183 -3.3763 2.00000 184 -3.3587 2.00000 185 -3.3144 2.00000 186 -3.3109 2.00000 187 -3.2949 2.00000 188 -3.2867 2.00000 189 -3.2464 2.00000 190 -3.2319 2.00000 191 -3.1837 2.00000 192 -3.1059 2.00000 193 -3.1008 2.00000 194 -3.0711 2.00000 195 -3.0491 2.00000 196 -3.0230 2.00000 197 -3.0118 2.00000 198 -2.9745 2.00000 199 -2.9234 2.00000 200 -2.8703 2.00000 201 -2.8339 2.00000 202 -2.8215 2.00000 203 -2.7298 2.00000 204 -2.7291 2.00000 205 -2.7129 2.00000 206 -2.7028 2.00000 207 -2.6738 2.00000 208 -2.6596 2.00000 209 -2.5556 2.00000 210 -2.5241 2.00000 211 -2.4262 2.00000 212 -2.4232 2.00000 213 -2.3695 2.00000 214 -2.3625 2.00000 215 -2.3210 2.00000 216 -2.3022 2.00000 217 -2.2925 2.00000 218 -2.2647 2.00000 219 -2.2237 2.00000 220 -2.1178 2.00000 221 -2.1026 2.00000 222 -2.0677 2.00000 223 -2.0459 2.00000 224 -1.9419 2.00000 225 -1.9384 2.00000 226 -1.9239 2.00000 227 -1.9093 2.00000 228 -1.8960 2.00000 229 -1.6940 2.00000 230 -1.6916 2.00000 231 -1.6637 2.00000 232 -1.6523 2.00000 233 -1.6426 2.00000 234 -1.5942 2.00000 235 -1.5390 2.00000 236 -1.5384 2.00000 237 -1.4395 2.00000 238 -1.4242 2.00000 239 -1.3975 2.00000 240 -1.3388 2.00000 241 -1.3357 2.00000 242 -1.3092 2.00000 243 -1.2873 2.00000 244 -1.2821 2.00000 245 -1.2743 2.00000 246 -1.2451 2.00000 247 -1.2293 2.00000 248 -1.2166 2.00000 249 -1.1878 2.00000 250 -1.1580 2.00000 251 -1.1465 2.00000 252 -1.1214 2.00000 253 -1.1101 2.00000 254 -1.1083 2.00000 255 -1.0704 2.00000 256 -1.0663 2.00000 257 -1.0529 2.00000 258 -1.0282 2.00000 259 -1.0273 2.00000 260 -1.0024 2.00000 261 -1.0018 2.00000 262 -0.9778 2.00000 263 -0.9644 2.00000 264 -0.9628 2.00000 265 -0.9431 2.00000 266 -0.9278 2.00000 267 -0.9200 2.00000 268 -0.9098 2.00000 269 -0.8778 2.00000 270 -0.8671 2.00000 271 -0.8400 2.00000 272 -0.8084 2.00000 273 -0.8037 2.00000 274 -0.7836 2.00000 275 -0.7281 2.00000 276 -0.7012 2.00000 277 -0.6913 2.00000 278 -0.6562 2.00000 279 -0.5002 2.00000 280 -0.4895 2.00000 281 4.8269 0.00000 282 4.9841 0.00000 283 5.9037 0.00000 284 5.9779 0.00000 285 6.2658 0.00000 286 6.4367 0.00000 287 6.4576 0.00000 288 6.5332 0.00000 289 6.6953 0.00000 290 6.7966 0.00000 291 6.9395 0.00000 292 7.0138 0.00000 293 7.0726 0.00000 294 7.0816 0.00000 295 7.0896 0.00000 296 7.1977 0.00000 297 7.2253 0.00000 298 7.3383 0.00000 299 7.3538 0.00000 300 7.3686 0.00000 301 7.4335 0.00000 302 7.4410 0.00000 303 7.5387 0.00000 304 7.5867 0.00000 305 7.6164 0.00000 306 7.6589 0.00000 307 7.6932 0.00000 308 7.7017 0.00000 309 7.7153 0.00000 310 7.7661 0.00000 311 7.7776 0.00000 312 7.8181 0.00000 313 7.8486 0.00000 314 7.8707 0.00000 315 7.9070 0.00000 316 7.9440 0.00000 317 7.9631 0.00000 318 8.0205 0.00000 319 8.0394 0.00000 320 8.0728 0.00000 321 8.1049 0.00000 322 8.1621 0.00000 323 8.1630 0.00000 324 8.2135 0.00000 325 8.2682 0.00000 326 8.2763 0.00000 327 8.3072 0.00000 328 8.3105 0.00000 329 8.3762 0.00000 330 8.3803 0.00000 331 8.3899 0.00000 332 8.4407 0.00000 333 8.4764 0.00000 334 8.5154 0.00000 335 8.5669 0.00000 336 8.5985 0.00000 337 8.6030 0.00000 338 8.6486 0.00000 339 8.6946 0.00000 340 8.7404 0.00000 341 8.7601 0.00000 342 8.7644 0.00000 343 8.7858 0.00000 344 8.8042 0.00000 345 8.8152 0.00000 346 8.8651 0.00000 347 8.9270 0.00000 348 8.9690 0.00000 349 8.9721 0.00000 350 9.0098 0.00000 351 9.0420 0.00000 352 9.0624 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2208 2.00000 2 -28.2208 2.00000 3 -27.8817 2.00000 4 -27.8817 2.00000 5 -27.7701 2.00000 6 -27.7701 2.00000 7 -27.7640 2.00000 8 -27.7639 2.00000 9 -23.5479 2.00000 10 -23.5418 2.00000 11 -23.4862 2.00000 12 -23.4798 2.00000 13 -23.2671 2.00000 14 -23.2597 2.00000 15 -23.2045 2.00000 16 -23.2018 2.00000 17 -20.0635 2.00000 18 -20.0396 2.00000 19 -19.9896 2.00000 20 -19.9713 2.00000 21 -19.9114 2.00000 22 -19.8988 2.00000 23 -19.8980 2.00000 24 -19.8938 2.00000 25 -19.8327 2.00000 26 -19.8119 2.00000 27 -19.8091 2.00000 28 -19.8045 2.00000 29 -19.6994 2.00000 30 -19.6969 2.00000 31 -19.6880 2.00000 32 -19.6715 2.00000 33 -19.6686 2.00000 34 -19.6581 2.00000 35 -19.6458 2.00000 36 -19.6410 2.00000 37 -19.4017 2.00000 38 -19.3634 2.00000 39 -19.3570 2.00000 40 -19.3512 2.00000 41 -19.3204 2.00000 42 -19.3019 2.00000 43 -19.3008 2.00000 44 -19.2964 2.00000 45 -19.2771 2.00000 46 -19.2685 2.00000 47 -19.2278 2.00000 48 -19.1968 2.00000 49 -19.1772 2.00000 50 -19.1579 2.00000 51 -19.1109 2.00000 52 -19.0845 2.00000 53 -19.0781 2.00000 54 -19.0735 2.00000 55 -19.0259 2.00000 56 -19.0212 2.00000 57 -19.0193 2.00000 58 -19.0066 2.00000 59 -18.9682 2.00000 60 -18.9479 2.00000 61 -18.9107 2.00000 62 -18.8876 2.00000 63 -13.5226 2.00000 64 -13.5213 2.00000 65 -12.9806 2.00000 66 -12.9747 2.00000 67 -12.9343 2.00000 68 -12.9317 2.00000 69 -12.8406 2.00000 70 -12.8366 2.00000 71 -11.7246 2.00000 72 -11.7238 2.00000 73 -11.7206 2.00000 74 -11.7201 2.00000 75 -11.6940 2.00000 76 -11.6937 2.00000 77 -11.4149 2.00000 78 -11.4120 2.00000 79 -11.3841 2.00000 80 -11.3819 2.00000 81 -11.3744 2.00000 82 -11.3736 2.00000 83 -11.3467 2.00000 84 -11.3387 2.00000 85 -11.3153 2.00000 86 -11.3117 2.00000 87 -11.2861 2.00000 88 -11.2820 2.00000 89 -11.2599 2.00000 90 -11.2555 2.00000 91 -11.2553 2.00000 92 -11.2548 2.00000 93 -11.2435 2.00000 94 -11.2423 2.00000 95 -9.5915 2.00000 96 -9.4149 2.00000 97 -9.3791 2.00000 98 -9.2329 2.00000 99 -9.2199 2.00000 100 -9.0391 2.00000 101 -9.0275 2.00000 102 -8.7994 2.00000 103 -8.1065 2.00000 104 -7.9942 2.00000 105 -7.9132 2.00000 106 -7.8658 2.00000 107 -7.8314 2.00000 108 -7.8102 2.00000 109 -7.7798 2.00000 110 -7.7633 2.00000 111 -7.7240 2.00000 112 -7.6316 2.00000 113 -7.6188 2.00000 114 -7.6069 2.00000 115 -7.5962 2.00000 116 -7.5697 2.00000 117 -7.5350 2.00000 118 -7.5222 2.00000 119 -7.4666 2.00000 120 -7.4432 2.00000 121 -7.3940 2.00000 122 -7.3753 2.00000 123 -7.3255 2.00000 124 -7.2211 2.00000 125 -7.1217 2.00000 126 -7.1187 2.00000 127 -7.0964 2.00000 128 -7.0305 2.00000 129 -6.9494 2.00000 130 -6.8883 2.00000 131 -6.7446 2.00000 132 -6.7433 2.00000 133 -6.7342 2.00000 134 -6.6902 2.00000 135 -6.6509 2.00000 136 -6.6449 2.00000 137 -6.5753 2.00000 138 -6.5444 2.00000 139 -6.4852 2.00000 140 -6.3840 2.00000 141 -6.3756 2.00000 142 -6.3616 2.00000 143 -6.2443 2.00000 144 -6.2286 2.00000 145 -6.1048 2.00000 146 -6.0659 2.00000 147 -5.8798 2.00000 148 -5.8745 2.00000 149 -5.5129 2.00000 150 -5.4144 2.00000 151 -5.3566 2.00000 152 -5.2870 2.00000 153 -5.0886 2.00000 154 -5.0750 2.00000 155 -4.9986 2.00000 156 -4.9905 2.00000 157 -4.9239 2.00000 158 -4.8225 2.00000 159 -4.7538 2.00000 160 -4.7014 2.00000 161 -4.6322 2.00000 162 -4.5769 2.00000 163 -4.5596 2.00000 164 -4.5123 2.00000 165 -4.4933 2.00000 166 -4.4790 2.00000 167 -4.3107 2.00000 168 -4.2776 2.00000 169 -3.9556 2.00000 170 -3.8470 2.00000 171 -3.8273 2.00000 172 -3.7789 2.00000 173 -3.7428 2.00000 174 -3.7342 2.00000 175 -3.6385 2.00000 176 -3.6214 2.00000 177 -3.6164 2.00000 178 -3.5543 2.00000 179 -3.5403 2.00000 180 -3.5253 2.00000 181 -3.4339 2.00000 182 -3.3916 2.00000 183 -3.3766 2.00000 184 -3.3588 2.00000 185 -3.3284 2.00000 186 -3.3045 2.00000 187 -3.2891 2.00000 188 -3.2731 2.00000 189 -3.2405 2.00000 190 -3.2262 2.00000 191 -3.1824 2.00000 192 -3.1397 2.00000 193 -3.1075 2.00000 194 -3.0712 2.00000 195 -3.0319 2.00000 196 -3.0093 2.00000 197 -3.0010 2.00000 198 -2.9519 2.00000 199 -2.9287 2.00000 200 -2.8680 2.00000 201 -2.8455 2.00000 202 -2.7967 2.00000 203 -2.7339 2.00000 204 -2.7297 2.00000 205 -2.7254 2.00000 206 -2.6992 2.00000 207 -2.6960 2.00000 208 -2.6447 2.00000 209 -2.5676 2.00000 210 -2.5165 2.00000 211 -2.4517 2.00000 212 -2.4052 2.00000 213 -2.3558 2.00000 214 -2.3549 2.00000 215 -2.3488 2.00000 216 -2.2995 2.00000 217 -2.2973 2.00000 218 -2.2263 2.00000 219 -2.1927 2.00000 220 -2.1591 2.00000 221 -2.0788 2.00000 222 -2.0743 2.00000 223 -2.0645 2.00000 224 -1.9476 2.00000 225 -1.9447 2.00000 226 -1.9348 2.00000 227 -1.9180 2.00000 228 -1.8878 2.00000 229 -1.6914 2.00000 230 -1.6835 2.00000 231 -1.6613 2.00000 232 -1.6542 2.00000 233 -1.6471 2.00000 234 -1.5929 2.00000 235 -1.5415 2.00000 236 -1.5320 2.00000 237 -1.4289 2.00000 238 -1.4203 2.00000 239 -1.4150 2.00000 240 -1.3629 2.00000 241 -1.3432 2.00000 242 -1.3008 2.00000 243 -1.2973 2.00000 244 -1.2902 2.00000 245 -1.2656 2.00000 246 -1.2600 2.00000 247 -1.2060 2.00000 248 -1.1920 2.00000 249 -1.1835 2.00000 250 -1.1603 2.00000 251 -1.1546 2.00000 252 -1.1194 2.00000 253 -1.1180 2.00000 254 -1.0998 2.00000 255 -1.0643 2.00000 256 -1.0486 2.00000 257 -1.0465 2.00000 258 -1.0407 2.00000 259 -1.0380 2.00000 260 -1.0226 2.00000 261 -1.0064 2.00000 262 -1.0014 2.00000 263 -0.9666 2.00000 264 -0.9459 2.00000 265 -0.9318 2.00000 266 -0.9313 2.00000 267 -0.9229 2.00000 268 -0.8905 2.00000 269 -0.8649 2.00000 270 -0.8582 2.00000 271 -0.8433 2.00000 272 -0.8335 2.00000 273 -0.8029 2.00000 274 -0.7859 2.00000 275 -0.7250 2.00000 276 -0.7082 2.00000 277 -0.6890 2.00000 278 -0.6621 2.00000 279 -0.4969 2.00000 280 -0.4834 2.00000 281 5.0189 0.00000 282 5.1810 0.00000 283 5.2575 0.00000 284 5.7967 0.00000 285 6.3783 0.00000 286 6.4309 0.00000 287 6.6454 0.00000 288 6.7104 0.00000 289 6.8083 0.00000 290 6.8765 0.00000 291 6.9044 0.00000 292 6.9565 0.00000 293 7.0745 0.00000 294 7.1584 0.00000 295 7.1738 0.00000 296 7.1837 0.00000 297 7.2112 0.00000 298 7.2416 0.00000 299 7.2871 0.00000 300 7.3314 0.00000 301 7.4013 0.00000 302 7.5420 0.00000 303 7.5495 0.00000 304 7.6034 0.00000 305 7.6397 0.00000 306 7.6655 0.00000 307 7.7066 0.00000 308 7.7233 0.00000 309 7.7341 0.00000 310 7.7370 0.00000 311 7.8105 0.00000 312 7.8174 0.00000 313 7.8312 0.00000 314 7.8787 0.00000 315 7.8814 0.00000 316 7.9295 0.00000 317 7.9418 0.00000 318 7.9528 0.00000 319 7.9580 0.00000 320 8.0586 0.00000 321 8.0791 0.00000 322 8.1205 0.00000 323 8.2210 0.00000 324 8.2428 0.00000 325 8.2529 0.00000 326 8.2851 0.00000 327 8.3011 0.00000 328 8.3035 0.00000 329 8.3963 0.00000 330 8.4393 0.00000 331 8.4429 0.00000 332 8.4807 0.00000 333 8.5023 0.00000 334 8.5441 0.00000 335 8.5543 0.00000 336 8.5588 0.00000 337 8.5923 0.00000 338 8.6064 0.00000 339 8.6571 0.00000 340 8.6585 0.00000 341 8.6977 0.00000 342 8.7059 0.00000 343 8.7380 0.00000 344 8.8325 0.00000 345 8.8440 0.00000 346 8.8546 0.00000 347 8.8646 0.00000 348 8.9134 0.00000 349 8.9346 0.00000 350 9.0054 0.00000 351 9.0165 0.00000 352 9.0624 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2208 2.00000 2 -28.2208 2.00000 3 -27.8817 2.00000 4 -27.8817 2.00000 5 -27.7701 2.00000 6 -27.7701 2.00000 7 -27.7640 2.00000 8 -27.7639 2.00000 9 -23.5491 2.00000 10 -23.5400 2.00000 11 -23.4845 2.00000 12 -23.4813 2.00000 13 -23.2666 2.00000 14 -23.2609 2.00000 15 -23.2056 2.00000 16 -23.2011 2.00000 17 -20.0676 2.00000 18 -20.0376 2.00000 19 -20.0065 2.00000 20 -19.9551 2.00000 21 -19.9148 2.00000 22 -19.9007 2.00000 23 -19.8928 2.00000 24 -19.8892 2.00000 25 -19.8266 2.00000 26 -19.8203 2.00000 27 -19.8036 2.00000 28 -19.8026 2.00000 29 -19.7001 2.00000 30 -19.6964 2.00000 31 -19.6913 2.00000 32 -19.6878 2.00000 33 -19.6678 2.00000 34 -19.6496 2.00000 35 -19.6451 2.00000 36 -19.6370 2.00000 37 -19.4000 2.00000 38 -19.3587 2.00000 39 -19.3585 2.00000 40 -19.3484 2.00000 41 -19.3117 2.00000 42 -19.3106 2.00000 43 -19.3012 2.00000 44 -19.2967 2.00000 45 -19.2754 2.00000 46 -19.2669 2.00000 47 -19.2162 2.00000 48 -19.2056 2.00000 49 -19.1934 2.00000 50 -19.1492 2.00000 51 -19.1084 2.00000 52 -19.0876 2.00000 53 -19.0805 2.00000 54 -19.0736 2.00000 55 -19.0251 2.00000 56 -19.0230 2.00000 57 -19.0222 2.00000 58 -19.0081 2.00000 59 -18.9676 2.00000 60 -18.9473 2.00000 61 -18.9107 2.00000 62 -18.8876 2.00000 63 -13.5246 2.00000 64 -13.5240 2.00000 65 -12.9819 2.00000 66 -12.9762 2.00000 67 -12.9268 2.00000 68 -12.9256 2.00000 69 -12.8409 2.00000 70 -12.8359 2.00000 71 -11.7250 2.00000 72 -11.7244 2.00000 73 -11.7214 2.00000 74 -11.7198 2.00000 75 -11.6964 2.00000 76 -11.6958 2.00000 77 -11.4152 2.00000 78 -11.4121 2.00000 79 -11.3853 2.00000 80 -11.3818 2.00000 81 -11.3741 2.00000 82 -11.3733 2.00000 83 -11.3475 2.00000 84 -11.3398 2.00000 85 -11.3155 2.00000 86 -11.3108 2.00000 87 -11.2862 2.00000 88 -11.2821 2.00000 89 -11.2587 2.00000 90 -11.2562 2.00000 91 -11.2559 2.00000 92 -11.2550 2.00000 93 -11.2437 2.00000 94 -11.2418 2.00000 95 -9.5453 2.00000 96 -9.3568 2.00000 97 -9.3415 2.00000 98 -9.2829 2.00000 99 -9.1654 2.00000 100 -9.0822 2.00000 101 -9.0639 2.00000 102 -8.9043 2.00000 103 -8.0661 2.00000 104 -8.0511 2.00000 105 -7.9790 2.00000 106 -7.8499 2.00000 107 -7.8404 2.00000 108 -7.8242 2.00000 109 -7.7602 2.00000 110 -7.7239 2.00000 111 -7.7168 2.00000 112 -7.6633 2.00000 113 -7.6387 2.00000 114 -7.6226 2.00000 115 -7.6034 2.00000 116 -7.5654 2.00000 117 -7.5293 2.00000 118 -7.5051 2.00000 119 -7.4503 2.00000 120 -7.4420 2.00000 121 -7.4326 2.00000 122 -7.3151 2.00000 123 -7.3064 2.00000 124 -7.2345 2.00000 125 -7.1932 2.00000 126 -7.0979 2.00000 127 -7.0210 2.00000 128 -7.0116 2.00000 129 -6.8680 2.00000 130 -6.8630 2.00000 131 -6.8234 2.00000 132 -6.7767 2.00000 133 -6.6985 2.00000 134 -6.6960 2.00000 135 -6.6726 2.00000 136 -6.6372 2.00000 137 -6.5171 2.00000 138 -6.4918 2.00000 139 -6.4733 2.00000 140 -6.4283 2.00000 141 -6.4163 2.00000 142 -6.3040 2.00000 143 -6.2985 2.00000 144 -6.2673 2.00000 145 -6.0911 2.00000 146 -6.0793 2.00000 147 -5.8905 2.00000 148 -5.8542 2.00000 149 -5.5001 2.00000 150 -5.4319 2.00000 151 -5.2963 2.00000 152 -5.2779 2.00000 153 -5.1209 2.00000 154 -5.0597 2.00000 155 -5.0094 2.00000 156 -4.9919 2.00000 157 -4.9542 2.00000 158 -4.8067 2.00000 159 -4.7092 2.00000 160 -4.6779 2.00000 161 -4.6615 2.00000 162 -4.6229 2.00000 163 -4.5944 2.00000 164 -4.5048 2.00000 165 -4.4604 2.00000 166 -4.4241 2.00000 167 -4.3881 2.00000 168 -4.3614 2.00000 169 -3.9152 2.00000 170 -3.9091 2.00000 171 -3.8625 2.00000 172 -3.7496 2.00000 173 -3.7258 2.00000 174 -3.7018 2.00000 175 -3.6098 2.00000 176 -3.5894 2.00000 177 -3.5291 2.00000 178 -3.4687 2.00000 179 -3.4643 2.00000 180 -3.4511 2.00000 181 -3.4505 2.00000 182 -3.3745 2.00000 183 -3.3507 2.00000 184 -3.3441 2.00000 185 -3.3123 2.00000 186 -3.3084 2.00000 187 -3.2740 2.00000 188 -3.2645 2.00000 189 -3.2595 2.00000 190 -3.2120 2.00000 191 -3.2034 2.00000 192 -3.1841 2.00000 193 -3.1410 2.00000 194 -3.0936 2.00000 195 -3.0781 2.00000 196 -3.0323 2.00000 197 -3.0202 2.00000 198 -2.9998 2.00000 199 -2.9489 2.00000 200 -2.9216 2.00000 201 -2.8706 2.00000 202 -2.7943 2.00000 203 -2.7831 2.00000 204 -2.7732 2.00000 205 -2.7566 2.00000 206 -2.7533 2.00000 207 -2.6906 2.00000 208 -2.6729 2.00000 209 -2.5441 2.00000 210 -2.5278 2.00000 211 -2.4300 2.00000 212 -2.3874 2.00000 213 -2.3864 2.00000 214 -2.3536 2.00000 215 -2.3334 2.00000 216 -2.3092 2.00000 217 -2.2828 2.00000 218 -2.1549 2.00000 219 -2.1395 2.00000 220 -2.1205 2.00000 221 -2.0914 2.00000 222 -2.0737 2.00000 223 -2.0240 2.00000 224 -1.9472 2.00000 225 -1.9223 2.00000 226 -1.9216 2.00000 227 -1.9189 2.00000 228 -1.9178 2.00000 229 -1.6714 2.00000 230 -1.6642 2.00000 231 -1.6543 2.00000 232 -1.6496 2.00000 233 -1.6461 2.00000 234 -1.6141 2.00000 235 -1.5624 2.00000 236 -1.5509 2.00000 237 -1.4545 2.00000 238 -1.4244 2.00000 239 -1.4070 2.00000 240 -1.3391 2.00000 241 -1.3234 2.00000 242 -1.3021 2.00000 243 -1.2944 2.00000 244 -1.2817 2.00000 245 -1.2808 2.00000 246 -1.2427 2.00000 247 -1.2116 2.00000 248 -1.1982 2.00000 249 -1.1957 2.00000 250 -1.1576 2.00000 251 -1.1242 2.00000 252 -1.1142 2.00000 253 -1.1065 2.00000 254 -1.0827 2.00000 255 -1.0791 2.00000 256 -1.0620 2.00000 257 -1.0604 2.00000 258 -1.0557 2.00000 259 -1.0461 2.00000 260 -1.0183 2.00000 261 -1.0025 2.00000 262 -0.9955 2.00000 263 -0.9851 2.00000 264 -0.9701 2.00000 265 -0.9599 2.00000 266 -0.9567 2.00000 267 -0.9132 2.00000 268 -0.8971 2.00000 269 -0.8903 2.00000 270 -0.8659 2.00000 271 -0.8599 2.00000 272 -0.8088 2.00000 273 -0.8073 2.00000 274 -0.7952 2.00000 275 -0.7356 2.00000 276 -0.7022 2.00000 277 -0.7004 2.00000 278 -0.6862 2.00000 279 -0.4954 2.00000 280 -0.4736 2.00000 281 5.0429 0.00000 282 5.2556 0.00000 283 6.0094 0.00000 284 6.0388 0.00000 285 6.1257 0.00000 286 6.2503 0.00000 287 6.4099 0.00000 288 6.5884 0.00000 289 6.5903 0.00000 290 6.6497 0.00000 291 6.8494 0.00000 292 6.8593 0.00000 293 6.8944 0.00000 294 6.9866 0.00000 295 7.1023 0.00000 296 7.1301 0.00000 297 7.1821 0.00000 298 7.1896 0.00000 299 7.2096 0.00000 300 7.3792 0.00000 301 7.4205 0.00000 302 7.4562 0.00000 303 7.5284 0.00000 304 7.5743 0.00000 305 7.6156 0.00000 306 7.6275 0.00000 307 7.6800 0.00000 308 7.7236 0.00000 309 7.7624 0.00000 310 7.8425 0.00000 311 7.8553 0.00000 312 7.8697 0.00000 313 7.8776 0.00000 314 7.9015 0.00000 315 7.9189 0.00000 316 7.9797 0.00000 317 8.0349 0.00000 318 8.0776 0.00000 319 8.0826 0.00000 320 8.1121 0.00000 321 8.1715 0.00000 322 8.1783 0.00000 323 8.2288 0.00000 324 8.2321 0.00000 325 8.3088 0.00000 326 8.3089 0.00000 327 8.3570 0.00000 328 8.3908 0.00000 329 8.3952 0.00000 330 8.4134 0.00000 331 8.4144 0.00000 332 8.5351 0.00000 333 8.5690 0.00000 334 8.5842 0.00000 335 8.6011 0.00000 336 8.6269 0.00000 337 8.6352 0.00000 338 8.6926 0.00000 339 8.6971 0.00000 340 8.7088 0.00000 341 8.7178 0.00000 342 8.7703 0.00000 343 8.7726 0.00000 344 8.7815 0.00000 345 8.8864 0.00000 346 8.8874 0.00000 347 8.9090 0.00000 348 8.9129 0.00000 349 8.9511 0.00000 350 8.9636 0.00000 351 9.0446 0.00000 352 9.0805 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2208 2.00000 2 -28.2208 2.00000 3 -27.8817 2.00000 4 -27.8817 2.00000 5 -27.7701 2.00000 6 -27.7701 2.00000 7 -27.7640 2.00000 8 -27.7640 2.00000 9 -23.5484 2.00000 10 -23.5408 2.00000 11 -23.4852 2.00000 12 -23.4805 2.00000 13 -23.2670 2.00000 14 -23.2605 2.00000 15 -23.2051 2.00000 16 -23.2015 2.00000 17 -20.0672 2.00000 18 -20.0376 2.00000 19 -20.0071 2.00000 20 -19.9552 2.00000 21 -19.9110 2.00000 22 -19.8993 2.00000 23 -19.8946 2.00000 24 -19.8926 2.00000 25 -19.8215 2.00000 26 -19.8211 2.00000 27 -19.8058 2.00000 28 -19.8050 2.00000 29 -19.6988 2.00000 30 -19.6988 2.00000 31 -19.6906 2.00000 32 -19.6876 2.00000 33 -19.6659 2.00000 34 -19.6511 2.00000 35 -19.6474 2.00000 36 -19.6342 2.00000 37 -19.3978 2.00000 38 -19.3611 2.00000 39 -19.3584 2.00000 40 -19.3495 2.00000 41 -19.3159 2.00000 42 -19.3062 2.00000 43 -19.2995 2.00000 44 -19.2988 2.00000 45 -19.2752 2.00000 46 -19.2661 2.00000 47 -19.2220 2.00000 48 -19.2016 2.00000 49 -19.1849 2.00000 50 -19.1558 2.00000 51 -19.1086 2.00000 52 -19.0872 2.00000 53 -19.0811 2.00000 54 -19.0730 2.00000 55 -19.0257 2.00000 56 -19.0237 2.00000 57 -19.0214 2.00000 58 -19.0073 2.00000 59 -18.9676 2.00000 60 -18.9472 2.00000 61 -18.9107 2.00000 62 -18.8878 2.00000 63 -13.5244 2.00000 64 -13.5242 2.00000 65 -12.9793 2.00000 66 -12.9790 2.00000 67 -12.9263 2.00000 68 -12.9260 2.00000 69 -12.8383 2.00000 70 -12.8382 2.00000 71 -11.7250 2.00000 72 -11.7247 2.00000 73 -11.7209 2.00000 74 -11.7203 2.00000 75 -11.6962 2.00000 76 -11.6960 2.00000 77 -11.4138 2.00000 78 -11.4137 2.00000 79 -11.3845 2.00000 80 -11.3841 2.00000 81 -11.3732 2.00000 82 -11.3727 2.00000 83 -11.3440 2.00000 84 -11.3440 2.00000 85 -11.3130 2.00000 86 -11.3129 2.00000 87 -11.2841 2.00000 88 -11.2840 2.00000 89 -11.2577 2.00000 90 -11.2574 2.00000 91 -11.2556 2.00000 92 -11.2554 2.00000 93 -11.2427 2.00000 94 -11.2426 2.00000 95 -9.5453 2.00000 96 -9.3561 2.00000 97 -9.3405 2.00000 98 -9.2759 2.00000 99 -9.1673 2.00000 100 -9.0908 2.00000 101 -9.0664 2.00000 102 -8.8994 2.00000 103 -8.0662 2.00000 104 -8.0493 2.00000 105 -7.9815 2.00000 106 -7.8560 2.00000 107 -7.8460 2.00000 108 -7.7921 2.00000 109 -7.7636 2.00000 110 -7.7333 2.00000 111 -7.7213 2.00000 112 -7.7057 2.00000 113 -7.6488 2.00000 114 -7.5911 2.00000 115 -7.5753 2.00000 116 -7.5500 2.00000 117 -7.5317 2.00000 118 -7.5207 2.00000 119 -7.4555 2.00000 120 -7.4370 2.00000 121 -7.4197 2.00000 122 -7.3268 2.00000 123 -7.3086 2.00000 124 -7.2363 2.00000 125 -7.2017 2.00000 126 -7.0906 2.00000 127 -7.0230 2.00000 128 -7.0081 2.00000 129 -6.8811 2.00000 130 -6.8536 2.00000 131 -6.8214 2.00000 132 -6.7844 2.00000 133 -6.7037 2.00000 134 -6.6812 2.00000 135 -6.6730 2.00000 136 -6.6634 2.00000 137 -6.5044 2.00000 138 -6.4789 2.00000 139 -6.4529 2.00000 140 -6.4490 2.00000 141 -6.4128 2.00000 142 -6.3045 2.00000 143 -6.2886 2.00000 144 -6.2842 2.00000 145 -6.0906 2.00000 146 -6.0785 2.00000 147 -5.8810 2.00000 148 -5.8643 2.00000 149 -5.4769 2.00000 150 -5.4423 2.00000 151 -5.3024 2.00000 152 -5.2936 2.00000 153 -5.0885 2.00000 154 -5.0815 2.00000 155 -5.0323 2.00000 156 -4.9926 2.00000 157 -4.8839 2.00000 158 -4.8685 2.00000 159 -4.6829 2.00000 160 -4.6680 2.00000 161 -4.6595 2.00000 162 -4.6371 2.00000 163 -4.5619 2.00000 164 -4.5537 2.00000 165 -4.4599 2.00000 166 -4.4297 2.00000 167 -4.3925 2.00000 168 -4.3576 2.00000 169 -3.9189 2.00000 170 -3.9185 2.00000 171 -3.8493 2.00000 172 -3.7293 2.00000 173 -3.7273 2.00000 174 -3.7123 2.00000 175 -3.6171 2.00000 176 -3.5790 2.00000 177 -3.5158 2.00000 178 -3.4805 2.00000 179 -3.4674 2.00000 180 -3.4635 2.00000 181 -3.4560 2.00000 182 -3.3610 2.00000 183 -3.3510 2.00000 184 -3.3501 2.00000 185 -3.3209 2.00000 186 -3.2962 2.00000 187 -3.2917 2.00000 188 -3.2585 2.00000 189 -3.2373 2.00000 190 -3.2141 2.00000 191 -3.1992 2.00000 192 -3.1757 2.00000 193 -3.1505 2.00000 194 -3.0736 2.00000 195 -3.0665 2.00000 196 -3.0542 2.00000 197 -3.0072 2.00000 198 -2.9847 2.00000 199 -2.9310 2.00000 200 -2.9248 2.00000 201 -2.8671 2.00000 202 -2.8615 2.00000 203 -2.7913 2.00000 204 -2.7735 2.00000 205 -2.7534 2.00000 206 -2.7288 2.00000 207 -2.6966 2.00000 208 -2.6856 2.00000 209 -2.5372 2.00000 210 -2.5089 2.00000 211 -2.4234 2.00000 212 -2.4028 2.00000 213 -2.3662 2.00000 214 -2.3576 2.00000 215 -2.3405 2.00000 216 -2.3018 2.00000 217 -2.2887 2.00000 218 -2.1684 2.00000 219 -2.1633 2.00000 220 -2.0924 2.00000 221 -2.0917 2.00000 222 -2.0694 2.00000 223 -2.0308 2.00000 224 -1.9460 2.00000 225 -1.9367 2.00000 226 -1.9298 2.00000 227 -1.9271 2.00000 228 -1.9086 2.00000 229 -1.6762 2.00000 230 -1.6620 2.00000 231 -1.6544 2.00000 232 -1.6456 2.00000 233 -1.6308 2.00000 234 -1.6134 2.00000 235 -1.5680 2.00000 236 -1.5381 2.00000 237 -1.4640 2.00000 238 -1.4206 2.00000 239 -1.4068 2.00000 240 -1.3435 2.00000 241 -1.3255 2.00000 242 -1.2997 2.00000 243 -1.2933 2.00000 244 -1.2848 2.00000 245 -1.2751 2.00000 246 -1.2447 2.00000 247 -1.2384 2.00000 248 -1.1975 2.00000 249 -1.1662 2.00000 250 -1.1449 2.00000 251 -1.1417 2.00000 252 -1.1313 2.00000 253 -1.1133 2.00000 254 -1.1092 2.00000 255 -1.0959 2.00000 256 -1.0624 2.00000 257 -1.0556 2.00000 258 -1.0268 2.00000 259 -1.0155 2.00000 260 -1.0137 2.00000 261 -0.9851 2.00000 262 -0.9747 2.00000 263 -0.9655 2.00000 264 -0.9627 2.00000 265 -0.9588 2.00000 266 -0.9496 2.00000 267 -0.9472 2.00000 268 -0.9241 2.00000 269 -0.8771 2.00000 270 -0.8729 2.00000 271 -0.8512 2.00000 272 -0.8402 2.00000 273 -0.8008 2.00000 274 -0.7977 2.00000 275 -0.7646 2.00000 276 -0.7067 2.00000 277 -0.6935 2.00000 278 -0.6510 2.00000 279 -0.4967 2.00000 280 -0.4878 2.00000 281 5.2154 0.00000 282 5.5100 0.00000 283 5.5824 0.00000 284 5.6632 0.00000 285 6.1869 0.00000 286 6.2446 0.00000 287 6.4199 0.00000 288 6.5780 0.00000 289 6.5846 0.00000 290 6.7068 0.00000 291 6.8916 0.00000 292 6.8926 0.00000 293 7.0152 0.00000 294 7.1190 0.00000 295 7.1473 0.00000 296 7.1598 0.00000 297 7.1876 0.00000 298 7.2838 0.00000 299 7.3208 0.00000 300 7.3402 0.00000 301 7.4249 0.00000 302 7.4579 0.00000 303 7.4583 0.00000 304 7.6019 0.00000 305 7.6328 0.00000 306 7.6364 0.00000 307 7.7105 0.00000 308 7.7120 0.00000 309 7.7182 0.00000 310 7.7538 0.00000 311 7.8195 0.00000 312 7.8692 0.00000 313 7.8720 0.00000 314 7.9043 0.00000 315 7.9545 0.00000 316 7.9859 0.00000 317 8.0039 0.00000 318 8.0130 0.00000 319 8.0691 0.00000 320 8.0933 0.00000 321 8.1510 0.00000 322 8.2042 0.00000 323 8.2408 0.00000 324 8.2449 0.00000 325 8.2637 0.00000 326 8.3097 0.00000 327 8.3216 0.00000 328 8.3418 0.00000 329 8.3885 0.00000 330 8.4093 0.00000 331 8.4464 0.00000 332 8.4501 0.00000 333 8.4629 0.00000 334 8.5474 0.00000 335 8.5788 0.00000 336 8.6127 0.00000 337 8.6278 0.00000 338 8.6486 0.00000 339 8.6684 0.00000 340 8.7289 0.00000 341 8.7472 0.00000 342 8.7941 0.00000 343 8.8409 0.00000 344 8.8752 0.00000 345 8.8854 0.00000 346 8.9083 0.00000 347 8.9472 0.00000 348 8.9614 0.00000 349 8.9802 0.00000 350 9.0189 0.00000 351 9.0241 0.00000 352 9.0628 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2208 2.00000 2 -28.2208 2.00000 3 -27.8817 2.00000 4 -27.8817 2.00000 5 -27.7701 2.00000 6 -27.7701 2.00000 7 -27.7640 2.00000 8 -27.7639 2.00000 9 -23.5476 2.00000 10 -23.5415 2.00000 11 -23.4860 2.00000 12 -23.4797 2.00000 13 -23.2674 2.00000 14 -23.2601 2.00000 15 -23.2047 2.00000 16 -23.2020 2.00000 17 -20.0673 2.00000 18 -20.0378 2.00000 19 -20.0070 2.00000 20 -19.9533 2.00000 21 -19.9065 2.00000 22 -19.9015 2.00000 23 -19.8996 2.00000 24 -19.8929 2.00000 25 -19.8220 2.00000 26 -19.8161 2.00000 27 -19.8074 2.00000 28 -19.8066 2.00000 29 -19.6999 2.00000 30 -19.6985 2.00000 31 -19.6925 2.00000 32 -19.6847 2.00000 33 -19.6647 2.00000 34 -19.6543 2.00000 35 -19.6480 2.00000 36 -19.6319 2.00000 37 -19.3954 2.00000 38 -19.3627 2.00000 39 -19.3587 2.00000 40 -19.3506 2.00000 41 -19.3207 2.00000 42 -19.3021 2.00000 43 -19.3007 2.00000 44 -19.2974 2.00000 45 -19.2751 2.00000 46 -19.2656 2.00000 47 -19.2273 2.00000 48 -19.1933 2.00000 49 -19.1825 2.00000 50 -19.1590 2.00000 51 -19.1099 2.00000 52 -19.0874 2.00000 53 -19.0816 2.00000 54 -19.0726 2.00000 55 -19.0261 2.00000 56 -19.0248 2.00000 57 -19.0204 2.00000 58 -19.0066 2.00000 59 -18.9675 2.00000 60 -18.9472 2.00000 61 -18.9107 2.00000 62 -18.8880 2.00000 63 -13.5248 2.00000 64 -13.5238 2.00000 65 -12.9816 2.00000 66 -12.9766 2.00000 67 -12.9273 2.00000 68 -12.9249 2.00000 69 -12.8409 2.00000 70 -12.8357 2.00000 71 -11.7250 2.00000 72 -11.7248 2.00000 73 -11.7220 2.00000 74 -11.7192 2.00000 75 -11.6963 2.00000 76 -11.6960 2.00000 77 -11.4151 2.00000 78 -11.4122 2.00000 79 -11.3849 2.00000 80 -11.3825 2.00000 81 -11.3741 2.00000 82 -11.3736 2.00000 83 -11.3481 2.00000 84 -11.3393 2.00000 85 -11.3152 2.00000 86 -11.3116 2.00000 87 -11.2865 2.00000 88 -11.2817 2.00000 89 -11.2589 2.00000 90 -11.2564 2.00000 91 -11.2558 2.00000 92 -11.2548 2.00000 93 -11.2437 2.00000 94 -11.2417 2.00000 95 -9.5451 2.00000 96 -9.3552 2.00000 97 -9.3396 2.00000 98 -9.2680 2.00000 99 -9.1717 2.00000 100 -9.0941 2.00000 101 -9.0729 2.00000 102 -8.8947 2.00000 103 -8.0673 2.00000 104 -8.0480 2.00000 105 -7.9837 2.00000 106 -7.8659 2.00000 107 -7.8311 2.00000 108 -7.7871 2.00000 109 -7.7666 2.00000 110 -7.7642 2.00000 111 -7.7174 2.00000 112 -7.6617 2.00000 113 -7.6536 2.00000 114 -7.6190 2.00000 115 -7.5863 2.00000 116 -7.5533 2.00000 117 -7.5152 2.00000 118 -7.4867 2.00000 119 -7.4567 2.00000 120 -7.4397 2.00000 121 -7.4235 2.00000 122 -7.3496 2.00000 123 -7.3051 2.00000 124 -7.2501 2.00000 125 -7.1903 2.00000 126 -7.0829 2.00000 127 -7.0205 2.00000 128 -6.9966 2.00000 129 -6.8827 2.00000 130 -6.8768 2.00000 131 -6.8157 2.00000 132 -6.7464 2.00000 133 -6.7386 2.00000 134 -6.7367 2.00000 135 -6.6648 2.00000 136 -6.6312 2.00000 137 -6.4818 2.00000 138 -6.4754 2.00000 139 -6.4579 2.00000 140 -6.4518 2.00000 141 -6.4122 2.00000 142 -6.3101 2.00000 143 -6.3035 2.00000 144 -6.2676 2.00000 145 -6.1037 2.00000 146 -6.0622 2.00000 147 -5.8759 2.00000 148 -5.8746 2.00000 149 -5.4943 2.00000 150 -5.3857 2.00000 151 -5.3372 2.00000 152 -5.2904 2.00000 153 -5.1029 2.00000 154 -5.0730 2.00000 155 -5.0388 2.00000 156 -4.9838 2.00000 157 -4.9428 2.00000 158 -4.8020 2.00000 159 -4.6825 2.00000 160 -4.6618 2.00000 161 -4.6546 2.00000 162 -4.6477 2.00000 163 -4.5983 2.00000 164 -4.5375 2.00000 165 -4.4533 2.00000 166 -4.4373 2.00000 167 -4.3900 2.00000 168 -4.3626 2.00000 169 -3.9194 2.00000 170 -3.9107 2.00000 171 -3.8656 2.00000 172 -3.7467 2.00000 173 -3.7228 2.00000 174 -3.6835 2.00000 175 -3.6040 2.00000 176 -3.5640 2.00000 177 -3.5041 2.00000 178 -3.4982 2.00000 179 -3.4795 2.00000 180 -3.4749 2.00000 181 -3.4325 2.00000 182 -3.3958 2.00000 183 -3.3674 2.00000 184 -3.3284 2.00000 185 -3.2900 2.00000 186 -3.2897 2.00000 187 -3.2884 2.00000 188 -3.2538 2.00000 189 -3.2360 2.00000 190 -3.2149 2.00000 191 -3.2114 2.00000 192 -3.1720 2.00000 193 -3.1491 2.00000 194 -3.0875 2.00000 195 -3.0852 2.00000 196 -3.0698 2.00000 197 -3.0060 2.00000 198 -2.9615 2.00000 199 -2.9446 2.00000 200 -2.9117 2.00000 201 -2.8584 2.00000 202 -2.8532 2.00000 203 -2.8015 2.00000 204 -2.7793 2.00000 205 -2.7517 2.00000 206 -2.7098 2.00000 207 -2.6931 2.00000 208 -2.6799 2.00000 209 -2.5728 2.00000 210 -2.4910 2.00000 211 -2.4239 2.00000 212 -2.3952 2.00000 213 -2.3813 2.00000 214 -2.3504 2.00000 215 -2.3206 2.00000 216 -2.3182 2.00000 217 -2.2888 2.00000 218 -2.1754 2.00000 219 -2.1355 2.00000 220 -2.1137 2.00000 221 -2.0882 2.00000 222 -2.0848 2.00000 223 -2.0326 2.00000 224 -1.9626 2.00000 225 -1.9295 2.00000 226 -1.9290 2.00000 227 -1.9243 2.00000 228 -1.9185 2.00000 229 -1.6720 2.00000 230 -1.6643 2.00000 231 -1.6541 2.00000 232 -1.6435 2.00000 233 -1.6186 2.00000 234 -1.6142 2.00000 235 -1.5589 2.00000 236 -1.5364 2.00000 237 -1.4515 2.00000 238 -1.4240 2.00000 239 -1.4022 2.00000 240 -1.3762 2.00000 241 -1.3284 2.00000 242 -1.3104 2.00000 243 -1.3066 2.00000 244 -1.3027 2.00000 245 -1.2776 2.00000 246 -1.2725 2.00000 247 -1.2020 2.00000 248 -1.1999 2.00000 249 -1.1548 2.00000 250 -1.1471 2.00000 251 -1.1302 2.00000 252 -1.1265 2.00000 253 -1.1004 2.00000 254 -1.0847 2.00000 255 -1.0683 2.00000 256 -1.0499 2.00000 257 -1.0481 2.00000 258 -1.0432 2.00000 259 -1.0398 2.00000 260 -1.0182 2.00000 261 -1.0114 2.00000 262 -0.9881 2.00000 263 -0.9790 2.00000 264 -0.9605 2.00000 265 -0.9589 2.00000 266 -0.9380 2.00000 267 -0.9158 2.00000 268 -0.9080 2.00000 269 -0.8820 2.00000 270 -0.8767 2.00000 271 -0.8503 2.00000 272 -0.8431 2.00000 273 -0.8009 2.00000 274 -0.7995 2.00000 275 -0.7810 2.00000 276 -0.7169 2.00000 277 -0.6865 2.00000 278 -0.6560 2.00000 279 -0.4882 2.00000 280 -0.4867 2.00000 281 5.3063 0.00000 282 5.5189 0.00000 283 5.7428 0.00000 284 5.7808 0.00000 285 5.8536 0.00000 286 5.9831 0.00000 287 6.1910 0.00000 288 6.4863 0.00000 289 6.7948 0.00000 290 6.8102 0.00000 291 6.9444 0.00000 292 7.0420 0.00000 293 7.0663 0.00000 294 7.1472 0.00000 295 7.1584 0.00000 296 7.1863 0.00000 297 7.2041 0.00000 298 7.2534 0.00000 299 7.2917 0.00000 300 7.3959 0.00000 301 7.4263 0.00000 302 7.5213 0.00000 303 7.5750 0.00000 304 7.5824 0.00000 305 7.6000 0.00000 306 7.6643 0.00000 307 7.6909 0.00000 308 7.7158 0.00000 309 7.7224 0.00000 310 7.8175 0.00000 311 7.8378 0.00000 312 7.8412 0.00000 313 7.8544 0.00000 314 7.9214 0.00000 315 7.9367 0.00000 316 7.9569 0.00000 317 8.0094 0.00000 318 8.0442 0.00000 319 8.0506 0.00000 320 8.0823 0.00000 321 8.0957 0.00000 322 8.1453 0.00000 323 8.1731 0.00000 324 8.2197 0.00000 325 8.2484 0.00000 326 8.2664 0.00000 327 8.2767 0.00000 328 8.3433 0.00000 329 8.3780 0.00000 330 8.4159 0.00000 331 8.4376 0.00000 332 8.4639 0.00000 333 8.5113 0.00000 334 8.5557 0.00000 335 8.5761 0.00000 336 8.5950 0.00000 337 8.6310 0.00000 338 8.6438 0.00000 339 8.6809 0.00000 340 8.6979 0.00000 341 8.7362 0.00000 342 8.7413 0.00000 343 8.7612 0.00000 344 8.8672 0.00000 345 8.8678 0.00000 346 8.9610 0.00000 347 8.9797 0.00000 348 8.9899 0.00000 349 9.0349 0.00000 350 9.0513 0.00000 351 9.0836 0.00000 352 9.0967 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 -14.710 0.097 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.097 -2.125 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.788 0.000 -0.000 -16.540 0.000 -0.000 -0.000 -0.001 0.000 -16.790 0.001 0.000 -16.543 0.001 -0.001 -0.001 -0.000 0.001 -16.789 -0.000 0.001 -16.542 -0.000 -0.000 -16.540 0.000 -0.000 -16.289 0.000 -0.000 -0.000 -0.001 0.000 -16.543 0.001 0.000 -16.291 0.000 -0.001 -0.001 -0.000 0.001 -16.542 -0.000 0.000 -16.290 -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 -0.011 -0.024 -0.000 0.011 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.208 -0.000 0.066 0.012 0.000 -0.058 0.001 0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.000 3.230 0.000 0.000 -1.224 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.011 0.066 0.000 3.074 -0.032 -0.000 -1.099 0.034 0.000 -0.000 0.029 -0.013 -0.005 -0.024 0.012 0.000 -0.032 3.212 -0.000 0.034 -1.220 0.000 0.000 -0.017 -0.010 -0.009 -0.000 0.000 -1.224 -0.000 -0.000 1.231 0.000 0.000 -0.024 -0.005 -0.000 -0.000 -0.000 0.011 -0.058 -0.000 -1.099 0.034 0.000 1.134 -0.036 -0.000 0.000 -0.023 0.014 0.004 0.024 0.001 -0.000 0.034 -1.220 0.000 -0.036 1.239 -0.000 -0.000 0.013 0.009 0.010 -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 0.029 -0.017 -0.000 -0.023 0.013 -0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.013 -0.010 -0.000 0.014 0.009 0.000 -0.000 0.002 0.003 -0.000 0.000 0.000 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: 2924772 Edisp (eV): -12.38121 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.23759 1133.23759 1133.23759 Ewald -5215.25997 -8245.64315 -7135.03197 -0.00006 0.00008 382.22922 Hartree 6003.81492 3968.19207 4410.58566 0.00002 -0.00001 268.21413 E(xc) -2508.84284 -2513.57298 -2509.74231 0.00005 0.00000 1.12349 Local -9052.09534 -4204.67110 -5534.54749 0.00054 -0.00003 -633.87307 n-local -684.24041 -693.88068 -683.52177 0.00405 -0.00302 -2.40884 augment 157.08083 170.74995 155.47014 -0.00049 -0.00010 -0.29838 Kinetic 10180.28573 10400.78442 10177.38134 0.06652 -0.00066 -15.28368 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98718 -15.02367 -13.71223 -0.00000 0.00000 0.44873 ------------------------------------------------------------------------------------- Total -0.00668 0.17247 0.11896 -0.00000 0.00000 0.15159 in kB -0.00702 0.18135 0.12508 -0.00000 0.00000 0.15940 external pressure = 0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.72 direct lattice vectors reciprocal lattice vectors 19.906414179 0.000000000 -0.232247391 0.050292120 -0.062481689 0.004890321 9.953207090 8.002344518 -0.116123690 -0.000000000 0.124963378 0.000000000 -0.931159960 -0.000000000 9.576060282 0.001219731 -0.000000000 0.104545683 length of vectors 19.907768944 12.771739657 9.621225982 0.080356543 0.124963378 0.104552798 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.432E-05 0.539E+02 0.124E+03 -.209E-05 -.542E+02 0.544E+00 -.201E-13 0.321E+00 -.609E-03 -.282E-07 0.278E-03 0.125E+03 -.432E-05 -.539E+02 -.124E+03 0.209E-05 0.542E+02 -.544E+00 0.201E-13 -.321E+00 0.609E-03 0.282E-07 -.278E-03 -.141E+03 0.280E-06 0.635E+02 0.140E+03 0.224E-05 -.637E+02 0.515E+00 -.728E-14 0.116E+00 -.435E-03 0.722E-08 0.670E-03 0.141E+03 -.280E-06 -.635E+02 -.140E+03 -.224E-05 0.637E+02 -.515E+00 0.728E-14 -.116E+00 0.435E-03 -.722E-08 -.670E-03 -.350E+02 -.733E+02 -.638E+02 0.345E+02 0.728E+02 0.643E+02 0.500E+00 0.523E+00 -.394E+00 0.232E-03 -.112E-02 0.232E-03 0.350E+02 -.733E+02 0.638E+02 -.345E+02 0.728E+02 -.643E+02 -.500E+00 0.523E+00 0.394E+00 -.232E-03 -.112E-02 -.232E-03 0.350E+02 0.733E+02 0.638E+02 -.345E+02 -.728E+02 -.643E+02 -.500E+00 -.523E+00 0.394E+00 -.232E-03 0.112E-02 -.232E-03 -.350E+02 0.733E+02 -.638E+02 0.345E+02 -.728E+02 0.643E+02 0.500E+00 -.523E+00 -.394E+00 0.232E-03 0.112E-02 0.232E-03 -.885E-11 -.110E-12 -.714E-12 0.275E-11 0.164E-11 -.235E-11 -.517E-25 -.355E-24 0.000E+00 0.845E-12 0.181E-11 0.275E-12 0.346E-14 0.456E-13 0.124E-13 0.695E-12 0.103E-11 0.290E-12 -.827E-24 -.114E-24 -.331E-23 0.668E-12 -.106E-11 0.213E-11 -.279E-13 0.208E-13 -.185E-13 -.370E-12 -.345E-12 0.186E-13 0.124E-23 -.235E-24 0.000E+00 -.208E-11 -.126E-11 0.115E-11 0.260E-11 0.988E-12 -.199E-11 0.105E-11 0.724E-12 0.121E-12 0.284E-24 0.591E-24 -.129E-25 -.158E-11 0.731E-13 -.872E-12 -.717E+00 0.892E-02 0.106E+01 0.701E+00 0.123E+00 -.137E+01 0.122E-01 -.119E+00 0.306E+00 0.113E-03 -.230E-03 0.886E-04 0.717E+00 0.892E-02 -.106E+01 -.701E+00 0.123E+00 0.137E+01 -.122E-01 -.119E+00 -.306E+00 -.113E-03 -.230E-03 -.886E-04 0.717E+00 -.892E-02 -.106E+01 -.701E+00 -.123E+00 0.137E+01 -.122E-01 0.119E+00 -.306E+00 -.113E-03 0.230E-03 -.886E-04 -.717E+00 -.892E-02 0.106E+01 0.701E+00 -.123E+00 -.137E+01 0.122E-01 0.119E+00 0.306E+00 0.113E-03 0.230E-03 0.886E-04 -.528E+02 0.536E+01 -.628E+01 0.518E+02 -.727E+01 0.677E+01 0.989E+00 0.192E+01 -.513E+00 -.102E-03 -.583E-03 -.206E-03 0.528E+02 0.536E+01 0.628E+01 -.518E+02 -.727E+01 -.677E+01 -.989E+00 0.192E+01 0.513E+00 0.102E-03 -.583E-03 0.206E-03 0.528E+02 -.536E+01 0.628E+01 -.518E+02 0.727E+01 -.677E+01 -.989E+00 -.192E+01 0.513E+00 0.102E-03 0.583E-03 0.206E-03 -.528E+02 -.536E+01 -.628E+01 0.518E+02 0.727E+01 0.677E+01 0.989E+00 -.192E+01 -.513E+00 -.102E-03 0.583E-03 -.206E-03 0.531E+02 -.485E+01 0.113E+02 -.557E+02 0.648E+01 -.114E+02 0.255E+01 -.160E+01 0.330E-01 0.242E-03 0.306E-04 -.349E-03 -.531E+02 -.485E+01 -.113E+02 0.557E+02 0.648E+01 0.114E+02 -.255E+01 -.160E+01 -.330E-01 -.242E-03 0.306E-04 0.349E-03 -.531E+02 0.485E+01 -.113E+02 0.557E+02 -.648E+01 0.114E+02 -.255E+01 0.160E+01 -.330E-01 -.242E-03 -.306E-04 0.349E-03 0.531E+02 0.485E+01 0.113E+02 -.557E+02 -.648E+01 -.114E+02 0.255E+01 0.160E+01 0.330E-01 0.242E-03 -.306E-04 -.349E-03 0.884E+01 -.148E-05 -.539E+02 -.919E+01 -.672E-06 0.542E+02 0.341E+00 0.150E-13 -.240E+00 -.143E-02 0.159E-07 0.610E-03 -.884E+01 0.148E-05 0.539E+02 0.919E+01 0.672E-06 -.542E+02 -.341E+00 -.150E-13 0.240E+00 0.143E-02 -.159E-07 -.610E-03 0.367E+02 -.111E-05 0.716E+02 -.373E+02 0.259E-05 -.720E+02 0.587E+00 -.285E-13 0.455E+00 -.833E-03 0.801E-08 -.130E-03 -.367E+02 0.111E-05 -.716E+02 0.373E+02 -.259E-05 0.720E+02 -.587E+00 0.285E-13 -.455E+00 0.833E-03 -.800E-08 0.130E-03 0.207E+02 -.815E+02 0.307E+02 -.209E+02 0.817E+02 -.312E+02 0.252E+00 -.121E+00 0.402E+00 -.368E-03 -.290E-03 0.653E-04 -.207E+02 -.815E+02 -.307E+02 0.209E+02 0.817E+02 0.312E+02 -.252E+00 -.121E+00 -.402E+00 0.368E-03 -.290E-03 -.653E-04 -.207E+02 0.815E+02 -.307E+02 0.209E+02 -.817E+02 0.312E+02 -.252E+00 0.121E+00 -.402E+00 0.368E-03 0.290E-03 -.653E-04 0.207E+02 0.815E+02 0.307E+02 -.209E+02 -.817E+02 -.312E+02 0.252E+00 0.121E+00 0.402E+00 -.368E-03 0.290E-03 0.653E-04 0.225E+02 -.229E+03 0.100E+03 -.323E+02 0.264E+03 -.121E+03 0.988E+01 -.354E+02 0.202E+02 0.456E-03 -.261E-02 0.334E-02 -.225E+02 -.229E+03 -.100E+03 0.323E+02 0.264E+03 0.121E+03 -.988E+01 -.354E+02 -.202E+02 -.456E-03 -.261E-02 -.334E-02 -.225E+02 0.229E+03 -.100E+03 0.323E+02 -.264E+03 0.121E+03 -.988E+01 0.354E+02 -.202E+02 -.456E-03 0.261E-02 -.334E-02 0.225E+02 0.229E+03 0.100E+03 -.323E+02 -.264E+03 -.121E+03 0.988E+01 0.354E+02 0.202E+02 0.456E-03 0.261E-02 0.334E-02 0.114E+02 0.235E+03 0.111E+03 -.198E+02 -.271E+03 -.133E+03 0.847E+01 0.362E+02 0.222E+02 -.526E-03 -.111E-02 0.191E-03 -.114E+02 0.235E+03 -.111E+03 0.198E+02 -.271E+03 0.133E+03 -.847E+01 0.362E+02 -.222E+02 0.526E-03 -.111E-02 -.191E-03 -.114E+02 -.235E+03 -.111E+03 0.198E+02 0.271E+03 0.133E+03 -.847E+01 -.362E+02 -.222E+02 0.526E-03 0.111E-02 -.191E-03 0.114E+02 -.235E+03 0.111E+03 -.198E+02 0.271E+03 -.133E+03 0.847E+01 -.362E+02 0.222E+02 -.526E-03 0.111E-02 0.191E-03 0.372E+02 0.152E+02 -.233E+03 -.516E+02 -.171E+02 0.274E+03 0.144E+02 0.187E+01 -.410E+02 -.630E-03 -.413E-03 -.418E-03 -.372E+02 0.152E+02 0.233E+03 0.516E+02 -.171E+02 -.274E+03 -.144E+02 0.187E+01 0.410E+02 0.630E-03 -.413E-03 0.418E-03 -.372E+02 -.152E+02 0.233E+03 0.516E+02 0.171E+02 -.274E+03 -.144E+02 -.187E+01 0.410E+02 0.630E-03 0.413E-03 0.418E-03 0.372E+02 -.152E+02 -.233E+03 -.516E+02 0.171E+02 0.274E+03 0.144E+02 -.187E+01 -.410E+02 -.630E-03 0.413E-03 -.418E-03 -.117E+02 -.202E+03 0.999E+02 0.339E+01 0.236E+03 -.116E+03 0.837E+01 -.340E+02 0.165E+02 -.483E-03 0.957E-03 -.208E-03 0.117E+02 -.202E+03 -.999E+02 -.339E+01 0.236E+03 0.116E+03 -.837E+01 -.340E+02 -.165E+02 0.483E-03 0.957E-03 0.208E-03 0.117E+02 0.202E+03 -.999E+02 -.339E+01 -.236E+03 0.116E+03 -.837E+01 0.340E+02 -.165E+02 0.483E-03 -.957E-03 0.208E-03 -.117E+02 0.202E+03 0.999E+02 0.339E+01 -.236E+03 -.116E+03 0.837E+01 0.340E+02 0.165E+02 -.483E-03 -.957E-03 -.208E-03 0.660E+01 0.194E+03 0.103E+03 -.170E+02 -.226E+03 -.119E+03 0.105E+02 0.320E+02 0.160E+02 0.196E-02 0.461E-02 0.270E-02 -.660E+01 0.194E+03 -.103E+03 0.170E+02 -.226E+03 0.119E+03 -.105E+02 0.320E+02 -.160E+02 -.196E-02 0.461E-02 -.270E-02 -.660E+01 -.194E+03 -.103E+03 0.170E+02 0.226E+03 0.119E+03 -.105E+02 -.320E+02 -.160E+02 -.196E-02 -.461E-02 -.270E-02 0.660E+01 -.194E+03 0.103E+03 -.170E+02 0.226E+03 -.119E+03 0.105E+02 -.320E+02 0.160E+02 0.196E-02 -.461E-02 0.270E-02 0.244E+02 -.146E+02 -.224E+03 -.370E+02 0.163E+02 0.263E+03 0.127E+02 -.168E+01 -.390E+02 0.431E-03 -.620E-03 -.102E-02 -.244E+02 -.146E+02 0.224E+03 0.370E+02 0.163E+02 -.263E+03 -.127E+02 -.168E+01 0.390E+02 -.431E-03 -.620E-03 0.102E-02 -.244E+02 0.146E+02 0.224E+03 0.370E+02 -.163E+02 -.263E+03 -.127E+02 0.168E+01 0.390E+02 -.431E-03 0.620E-03 0.102E-02 0.244E+02 0.146E+02 -.224E+03 -.370E+02 -.163E+02 0.263E+03 0.127E+02 0.168E+01 -.390E+02 0.431E-03 0.620E-03 -.102E-02 -.246E+03 -.467E+02 -.139E+02 0.286E+03 0.530E+02 0.181E+02 -.403E+02 -.634E+01 -.421E+01 0.337E-02 -.966E-03 -.763E-03 0.246E+03 -.467E+02 0.139E+02 -.286E+03 0.530E+02 -.181E+02 0.403E+02 -.634E+01 0.421E+01 -.337E-02 -.966E-03 0.763E-03 0.246E+03 0.467E+02 0.139E+02 -.286E+03 -.530E+02 -.181E+02 0.403E+02 0.634E+01 0.421E+01 -.337E-02 0.966E-03 0.763E-03 -.246E+03 0.467E+02 -.139E+02 0.286E+03 -.530E+02 0.181E+02 -.403E+02 0.634E+01 -.421E+01 0.337E-02 0.966E-03 -.763E-03 -.280E+03 0.180E+02 -.155E+01 0.327E+03 -.199E+02 0.256E+01 -.470E+02 0.189E+01 -.104E+01 -.324E-03 -.285E-03 0.259E-03 0.280E+03 0.180E+02 0.155E+01 -.327E+03 -.199E+02 -.256E+01 0.470E+02 0.189E+01 0.104E+01 0.324E-03 -.285E-03 -.259E-03 0.280E+03 -.180E+02 0.155E+01 -.327E+03 0.199E+02 -.256E+01 0.470E+02 -.189E+01 0.104E+01 0.324E-03 0.285E-03 -.259E-03 -.280E+03 -.180E+02 -.155E+01 0.327E+03 0.199E+02 0.256E+01 -.470E+02 -.189E+01 -.104E+01 -.324E-03 0.285E-03 0.259E-03 -.119E+02 -.757E-05 -.123E+03 -.316E+01 0.249E-05 0.910E+02 0.150E+02 -.199E-11 0.318E+02 0.233E-02 -.713E-08 0.362E-02 0.119E+02 0.757E-05 0.123E+03 0.316E+01 -.249E-05 -.910E+02 -.150E+02 0.199E-11 -.318E+02 -.233E-02 0.712E-08 -.362E-02 -.753E+00 0.194E-05 -.109E+03 -.335E+01 -.212E-05 0.757E+02 0.411E+01 -.207E-11 0.330E+02 0.719E-03 -.194E-08 -.124E-03 0.753E+00 -.194E-05 0.109E+03 0.335E+01 0.212E-05 -.757E+02 -.411E+01 0.207E-11 -.330E+02 -.719E-03 0.194E-08 0.124E-03 0.272E+02 0.527E+02 -.172E+01 -.319E+02 -.207E+02 -.822E+01 0.470E+01 -.320E+02 0.998E+01 0.204E-02 0.259E-02 -.118E-02 -.272E+02 0.527E+02 0.172E+01 0.319E+02 -.207E+02 0.822E+01 -.470E+01 -.320E+02 -.998E+01 -.204E-02 0.259E-02 0.118E-02 -.272E+02 -.527E+02 0.172E+01 0.319E+02 0.207E+02 0.822E+01 -.470E+01 0.320E+02 -.998E+01 -.204E-02 -.259E-02 0.118E-02 0.272E+02 -.527E+02 -.172E+01 -.319E+02 0.207E+02 -.822E+01 0.470E+01 0.320E+02 0.998E+01 0.204E-02 -.259E-02 -.118E-02 0.198E+02 -.108E+03 0.153E+03 -.552E+02 0.101E+03 -.171E+03 0.354E+02 0.642E+01 0.178E+02 -.859E-03 0.567E-03 0.434E-03 -.198E+02 -.108E+03 -.153E+03 0.552E+02 0.101E+03 0.171E+03 -.354E+02 0.642E+01 -.178E+02 0.859E-03 0.567E-03 -.434E-03 -.198E+02 0.108E+03 -.153E+03 0.552E+02 -.101E+03 0.171E+03 -.354E+02 -.642E+01 -.178E+02 0.859E-03 -.567E-03 -.434E-03 0.198E+02 0.108E+03 0.153E+03 -.552E+02 -.101E+03 -.171E+03 0.354E+02 -.642E+01 0.178E+02 -.859E-03 -.567E-03 0.434E-03 0.220E+02 0.989E+02 0.121E+03 -.582E+02 -.856E+02 -.125E+03 0.362E+02 -.133E+02 0.355E+01 -.319E-02 -.294E-03 -.326E-02 -.220E+02 0.989E+02 -.121E+03 0.582E+02 -.856E+02 0.125E+03 -.362E+02 -.133E+02 -.355E+01 0.319E-02 -.294E-03 0.326E-02 -.220E+02 -.989E+02 -.121E+03 0.582E+02 0.856E+02 0.125E+03 -.362E+02 0.133E+02 -.355E+01 0.319E-02 0.294E-03 0.326E-02 0.220E+02 -.989E+02 0.121E+03 -.582E+02 0.856E+02 -.125E+03 0.362E+02 0.133E+02 0.355E+01 -.319E-02 0.294E-03 -.326E-02 -.178E+02 0.334E+02 -.280E+02 0.397E+02 -.117E+02 0.410E+02 -.219E+02 -.218E+02 -.130E+02 -.568E-03 -.250E-03 0.945E-03 0.178E+02 0.334E+02 0.280E+02 -.397E+02 -.117E+02 -.410E+02 0.219E+02 -.218E+02 0.130E+02 0.568E-03 -.250E-03 -.945E-03 0.178E+02 -.334E+02 0.280E+02 -.397E+02 0.117E+02 -.410E+02 0.219E+02 0.218E+02 0.130E+02 0.568E-03 0.250E-03 -.945E-03 -.178E+02 -.334E+02 -.280E+02 0.397E+02 0.117E+02 0.410E+02 -.219E+02 0.218E+02 -.130E+02 -.568E-03 0.250E-03 0.945E-03 0.348E+02 -.488E-05 -.528E+02 -.631E+02 0.472E-08 0.298E+02 0.283E+02 -.144E-11 0.229E+02 -.104E-03 0.263E-08 -.178E-02 -.348E+02 0.488E-05 0.528E+02 0.631E+02 -.472E-08 -.298E+02 -.283E+02 0.144E-11 -.229E+02 0.104E-03 -.264E-08 0.178E-02 -.740E+02 0.832E-07 -.344E+02 0.820E+02 0.539E-06 0.357E+02 -.792E+01 0.749E-13 -.120E+01 -.219E-03 0.490E-08 0.213E-03 0.740E+02 -.832E-07 0.344E+02 -.820E+02 -.539E-06 -.357E+02 0.792E+01 -.749E-13 0.120E+01 0.219E-03 -.490E-08 -.213E-03 0.287E+02 -.369E-06 -.952E+02 -.325E+02 0.433E-06 0.103E+03 0.376E+01 0.477E-12 -.761E+01 0.631E-04 0.185E-08 0.204E-03 -.287E+02 0.369E-06 0.952E+02 0.325E+02 -.433E-06 -.103E+03 -.376E+01 -.477E-12 0.761E+01 -.631E-04 -.185E-08 -.204E-03 -.535E+02 -.103E-05 -.391E+02 0.603E+02 -.181E-06 0.420E+02 -.678E+01 0.180E-12 -.287E+01 -.711E-04 -.221E-08 -.112E-03 0.535E+02 0.103E-05 0.391E+02 -.603E+02 0.181E-06 -.420E+02 0.678E+01 -.180E-12 0.287E+01 0.711E-04 0.221E-08 0.112E-03 0.482E+02 -.250E-06 -.893E+02 -.534E+02 0.571E-07 0.960E+02 0.522E+01 0.416E-12 -.664E+01 0.526E-04 0.244E-08 -.767E-04 -.482E+02 0.250E-06 0.893E+02 0.534E+02 -.571E-07 -.960E+02 -.522E+01 -.416E-12 0.664E+01 -.526E-04 -.244E-08 0.767E-04 -.350E+02 0.279E+02 -.493E+02 0.393E+02 -.299E+02 0.545E+02 -.432E+01 0.195E+01 -.522E+01 -.493E-04 0.213E-03 -.229E-03 0.350E+02 0.279E+02 0.493E+02 -.393E+02 -.299E+02 -.545E+02 0.432E+01 0.195E+01 0.522E+01 0.493E-04 0.213E-03 0.229E-03 0.350E+02 -.279E+02 0.493E+02 -.393E+02 0.299E+02 -.545E+02 0.432E+01 -.195E+01 0.522E+01 0.493E-04 -.213E-03 0.229E-03 -.350E+02 -.279E+02 -.493E+02 0.393E+02 0.299E+02 0.545E+02 -.432E+01 -.195E+01 -.522E+01 -.493E-04 -.213E-03 -.229E-03 0.417E+02 0.647E+02 0.199E+02 -.460E+02 -.708E+02 -.218E+02 0.419E+01 0.607E+01 0.194E+01 0.228E-04 0.219E-04 -.107E-03 -.417E+02 0.647E+02 -.199E+02 0.460E+02 -.708E+02 0.218E+02 -.419E+01 0.607E+01 -.194E+01 -.228E-04 0.219E-04 0.107E-03 -.417E+02 -.647E+02 -.199E+02 0.460E+02 0.708E+02 0.218E+02 -.419E+01 -.607E+01 -.194E+01 -.228E-04 -.219E-04 0.107E-03 0.417E+02 -.647E+02 0.199E+02 -.460E+02 0.708E+02 -.218E+02 0.419E+01 -.607E+01 0.194E+01 0.228E-04 -.219E-04 -.107E-03 -.625E+02 -.184E+02 0.472E+02 0.694E+02 0.180E+02 -.509E+02 -.694E+01 0.415E+00 0.367E+01 -.100E-03 -.944E-04 0.286E-04 0.625E+02 -.184E+02 -.472E+02 -.694E+02 0.180E+02 0.509E+02 0.694E+01 0.415E+00 -.367E+01 0.100E-03 -.944E-04 -.286E-04 0.625E+02 0.184E+02 -.472E+02 -.694E+02 -.180E+02 0.509E+02 0.694E+01 -.415E+00 -.367E+01 0.100E-03 0.944E-04 -.286E-04 -.625E+02 0.184E+02 0.472E+02 0.694E+02 -.180E+02 -.509E+02 -.694E+01 -.415E+00 0.367E+01 -.100E-03 0.944E-04 0.286E-04 -.202E+02 -.457E+02 -.241E+02 0.216E+02 0.492E+02 0.310E+02 -.139E+01 -.354E+01 -.687E+01 -.881E-04 -.591E-04 -.671E-04 0.202E+02 -.457E+02 0.241E+02 -.216E+02 0.492E+02 -.310E+02 0.139E+01 -.354E+01 0.687E+01 0.881E-04 -.591E-04 0.671E-04 0.202E+02 0.457E+02 0.241E+02 -.216E+02 -.492E+02 -.310E+02 0.139E+01 0.354E+01 0.687E+01 0.881E-04 0.591E-04 0.671E-04 -.202E+02 0.457E+02 -.241E+02 0.216E+02 -.492E+02 0.310E+02 -.139E+01 0.354E+01 -.687E+01 -.881E-04 0.591E-04 -.671E-04 -.524E+02 0.281E+02 0.660E+02 0.580E+02 -.289E+02 -.722E+02 -.560E+01 0.682E+00 0.621E+01 -.361E-03 -.519E-04 -.119E-03 0.524E+02 0.281E+02 -.660E+02 -.580E+02 -.289E+02 0.722E+02 0.560E+01 0.682E+00 -.621E+01 0.361E-03 -.519E-04 0.119E-03 0.524E+02 -.281E+02 -.660E+02 -.580E+02 0.289E+02 0.722E+02 0.560E+01 -.682E+00 -.621E+01 0.361E-03 0.519E-04 0.119E-03 -.524E+02 -.281E+02 0.660E+02 0.580E+02 0.289E+02 -.722E+02 -.560E+01 -.682E+00 0.621E+01 -.361E-03 0.519E-04 -.119E-03 -.297E+02 0.495E+02 -.228E+02 0.323E+02 -.534E+02 0.291E+02 -.257E+01 0.394E+01 -.637E+01 -.229E-03 -.113E-05 -.336E-03 0.297E+02 0.495E+02 0.228E+02 -.323E+02 -.534E+02 -.291E+02 0.257E+01 0.394E+01 0.637E+01 0.229E-03 -.113E-05 0.336E-03 0.297E+02 -.495E+02 0.228E+02 -.323E+02 0.534E+02 -.291E+02 0.257E+01 -.394E+01 0.637E+01 0.229E-03 0.113E-05 0.336E-03 -.297E+02 -.495E+02 -.228E+02 0.323E+02 0.534E+02 0.291E+02 -.257E+01 -.394E+01 -.637E+01 -.229E-03 0.113E-05 -.336E-03 -.208E+01 0.803E+02 -.250E+01 0.272E+01 -.880E+02 0.185E+01 -.661E+00 0.769E+01 0.645E+00 -.118E-03 0.117E-03 0.744E-04 0.208E+01 0.803E+02 0.250E+01 -.272E+01 -.880E+02 -.185E+01 0.661E+00 0.769E+01 -.645E+00 0.118E-03 0.117E-03 -.744E-04 0.208E+01 -.803E+02 0.250E+01 -.272E+01 0.880E+02 -.185E+01 0.661E+00 -.769E+01 -.645E+00 0.118E-03 -.117E-03 -.744E-04 -.208E+01 -.803E+02 -.250E+01 0.272E+01 0.880E+02 0.185E+01 -.661E+00 -.769E+01 0.645E+00 -.118E-03 -.117E-03 0.744E-04 0.464E+02 -.118E+02 0.215E+02 -.533E+02 0.137E+02 -.253E+02 0.678E+01 -.189E+01 0.379E+01 -.121E-04 -.749E-04 0.945E-04 -.464E+02 -.118E+02 -.215E+02 0.533E+02 0.137E+02 0.253E+02 -.678E+01 -.189E+01 -.379E+01 0.121E-04 -.750E-04 -.945E-04 -.464E+02 0.118E+02 -.215E+02 0.533E+02 -.137E+02 0.253E+02 -.678E+01 0.189E+01 -.379E+01 0.121E-04 0.749E-04 -.945E-04 0.464E+02 0.118E+02 0.215E+02 -.533E+02 -.137E+02 -.253E+02 0.678E+01 0.189E+01 0.379E+01 -.121E-04 0.750E-04 0.945E-04 -.594E+02 -.983E-07 0.153E+02 0.665E+02 0.166E-06 -.178E+02 -.708E+01 -.154E-12 0.245E+01 -.113E-03 -.177E-08 -.110E-03 0.594E+02 0.983E-07 -.153E+02 -.665E+02 -.166E-06 0.178E+02 0.708E+01 0.154E-12 -.245E+01 0.113E-03 0.177E-08 0.110E-03 0.133E+02 -.105E-06 -.801E+02 -.137E+02 -.119E-07 0.882E+02 0.415E+00 0.510E-12 -.814E+01 -.218E-04 -.883E-09 -.152E-03 -.133E+02 0.105E-06 0.801E+02 0.137E+02 0.119E-07 -.882E+02 -.415E+00 -.510E-12 0.814E+01 0.218E-04 0.882E-09 0.152E-03 ----------------------------------------------------------------------------------------------- -.138E-09 -.619E-10 -.552E-09 -.206E-12 0.474E-12 0.298E-12 0.462E-13 0.153E-13 0.284E-13 -.118E-10 -.151E-10 0.129E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45150 -0.00000 3.86960 -0.010556 0.000000 -0.001153 5.52376 -0.00000 5.47421 0.010556 -0.000000 0.001153 2.91654 -0.00000 8.84752 0.004017 -0.000000 0.007931 16.05871 -0.00000 0.49629 -0.004017 0.000000 -0.007931 23.01359 4.92467 7.77727 -0.001577 -0.003214 0.002291 15.86808 4.92467 1.33429 0.001577 -0.003214 -0.002291 5.91488 3.07767 1.45042 0.001577 0.003214 -0.002291 13.06038 3.07767 7.89340 -0.001577 0.003214 0.002291 9.48763 -0.00000 4.67191 0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.51102 4.00117 4.72997 0.000000 0.000000 -0.000000 14.46423 4.00117 4.61384 0.000000 0.000000 -0.000000 19.71107 4.01348 2.13488 -0.004479 -0.006390 -0.001718 19.17060 4.01348 6.97668 0.004479 -0.006390 0.001718 9.21740 3.98887 7.09281 0.004479 0.006390 0.001718 9.75786 3.98887 2.25101 -0.004479 0.006390 -0.001718 21.33991 5.26388 4.69953 0.009810 0.005196 -0.008011 17.54176 5.26388 4.41203 -0.009810 0.005196 0.008011 7.58856 2.73847 4.52816 -0.009810 -0.005196 0.008011 11.38670 2.73847 4.81566 0.009810 -0.005196 -0.008011 17.04650 2.75176 9.25890 -0.017819 0.014919 -0.016846 21.83517 2.75176 -0.14734 0.017819 0.014919 0.016846 11.88196 5.25058 -0.03121 0.017819 -0.014919 0.016846 7.09329 5.25058 9.37503 -0.017819 -0.014919 -0.016846 3.91761 -0.00000 2.53529 -0.008001 -0.000000 0.003584 15.05764 -0.00000 6.80852 0.008001 0.000000 -0.003584 2.22845 -0.00000 5.74090 -0.001236 -0.000000 0.010277 16.74680 -0.00000 3.60291 0.001236 0.000000 -0.010277 23.44756 6.20817 1.01503 -0.005046 0.003869 -0.001048 15.43411 6.20817 8.09654 0.005046 0.003869 0.001048 5.48091 1.79418 8.21266 0.005046 -0.003869 0.001048 13.49435 1.79418 1.13115 -0.005046 -0.003869 -0.001048 20.44467 3.86607 8.55933 -0.009686 0.010478 -0.010209 18.43700 3.86607 0.55224 0.009686 0.010478 0.010209 8.48379 4.13628 0.66836 0.009686 -0.010478 0.010209 10.49146 4.13628 8.67545 -0.009686 -0.010478 -0.010209 20.93801 4.15538 3.80596 -0.003143 -0.002213 0.000796 17.94366 4.15538 5.30560 0.003143 -0.002213 -0.000796 7.99045 3.84697 5.42173 0.003143 0.002213 -0.000796 10.98480 3.84697 3.92209 -0.003143 0.002213 0.000796 20.75329 5.07995 6.04111 -0.001960 -0.001803 0.009263 18.12838 5.07995 3.07045 0.001960 -0.001803 -0.009263 8.17517 2.92239 3.18658 0.001960 0.001803 -0.009263 10.80009 2.92239 6.15724 -0.001960 0.001803 0.009263 20.89738 6.57597 4.10693 0.002483 -0.001916 0.002340 17.98429 6.57597 5.00463 -0.002483 -0.001916 -0.002340 8.03108 1.42638 5.12076 -0.002483 0.001916 -0.002340 10.94417 1.42638 4.22305 0.002483 0.001916 0.002340 20.38178 1.45300 8.85201 -0.013259 -0.033013 -0.007106 18.49989 1.45300 0.25956 0.013259 -0.033013 0.007106 8.54669 6.54934 0.37568 0.013259 0.033013 0.007106 10.42857 6.54934 8.96813 -0.013259 0.033013 -0.007106 21.29949 2.95358 1.22924 -0.007179 -0.001650 0.021228 17.58218 2.95358 7.88233 0.007179 -0.001650 -0.021228 7.62897 5.04876 7.99845 0.007179 0.001650 -0.021228 11.34629 5.04876 1.34536 -0.007179 0.001650 0.021228 22.82687 5.33597 4.80886 -0.004781 -0.001315 -0.002306 16.05479 5.33597 4.30271 0.004781 -0.001315 0.002306 6.10159 2.66637 4.41883 0.004781 0.001315 0.002306 12.87367 2.66637 4.92498 -0.004781 0.001315 -0.002306 3.39818 2.68893 0.10269 0.014182 -0.005434 0.001759 15.57708 2.68893 9.24113 -0.014182 -0.005434 -0.001759 25.53028 5.31341 9.12500 -0.014182 0.005434 -0.001759 13.35139 5.31341 -0.01344 0.014182 0.005434 0.001759 0.76721 -0.00000 1.92588 -0.036640 0.000000 -0.000045 18.20805 -0.00000 7.41793 0.036640 -0.000000 0.000045 10.01321 -0.00000 6.63282 0.001353 -0.000000 0.010219 8.96204 -0.00000 2.71099 -0.001353 0.000000 -0.010219 3.63383 2.72154 6.09852 0.005707 -0.001847 0.002097 15.34143 2.72154 3.24529 -0.005707 -0.001847 -0.002097 25.29463 5.28080 3.12917 -0.005707 0.001847 -0.002097 13.58703 5.28080 5.98240 0.005707 0.001847 0.002097 20.44277 5.83254 1.46376 0.000978 0.000947 -0.004517 18.43889 5.83254 7.64780 -0.000978 0.000947 0.004517 8.48569 2.16980 7.76393 -0.000978 -0.000947 0.004517 10.48957 2.16980 1.57989 0.000978 -0.000947 -0.004517 19.82244 2.18570 6.22169 -0.002849 -0.009116 -0.014601 19.05923 2.18570 2.88987 0.002849 -0.009116 0.014601 9.10602 5.81665 3.00599 0.002849 0.009116 0.014601 9.86923 5.81665 6.33782 -0.002849 0.009116 -0.014601 3.61344 3.00218 3.17870 -0.007771 0.004376 0.002187 15.36182 3.00218 6.16511 0.007771 0.004376 -0.002187 25.31502 5.00016 6.04898 0.007771 -0.004376 -0.002187 13.56665 5.00016 3.06258 -0.007771 -0.004376 0.002187 12.27732 -0.00000 7.93009 0.005051 0.000000 -0.003586 6.69793 -0.00000 1.41372 -0.005051 -0.000000 0.003586 1.73692 -0.00000 2.08798 0.023692 -0.000000 0.015673 17.23833 -0.00000 7.25583 -0.023692 0.000000 -0.015673 0.34789 -0.00000 2.80224 -0.013116 -0.000000 0.004743 18.62737 -0.00000 6.54157 0.013116 0.000000 -0.004743 10.92766 -0.00000 7.03564 0.005058 -0.000000 0.000578 8.04759 -0.00000 2.30817 -0.005058 0.000000 -0.000578 9.41672 -0.00000 7.39979 0.000530 0.000000 -0.001990 9.55853 -0.00000 1.94403 -0.000530 -0.000000 0.001990 4.24476 2.42044 6.83861 0.002990 0.008977 0.004285 14.73049 2.42044 2.50520 -0.002990 0.008977 -0.004285 24.68370 5.58191 2.38908 -0.002990 -0.008977 -0.004285 14.19797 5.58191 6.72249 0.002990 -0.008977 0.004285 3.10158 1.91967 5.85621 0.005742 0.011065 0.010781 15.87367 1.91967 3.48761 -0.005742 0.011065 -0.010781 25.82688 6.08267 3.37148 -0.005742 -0.011065 -0.010781 13.05479 6.08267 5.74008 0.005742 -0.011065 0.010781 21.32662 5.78314 1.02375 -0.002672 0.000534 0.007242 17.55505 5.78314 8.08782 0.002672 0.000534 -0.007242 7.60184 2.21920 8.20394 0.002672 -0.000534 -0.007242 11.37341 2.21920 1.13987 -0.002672 -0.000534 0.007242 20.63954 6.27480 2.32553 -0.005411 -0.002846 0.010353 18.24213 6.27480 6.78603 0.005411 -0.002846 -0.010353 8.28892 1.72755 6.90216 0.005411 0.002846 -0.010353 10.68633 1.72755 2.44166 -0.005411 0.002846 0.010353 20.49029 2.10270 5.51655 0.005000 0.013360 -0.001381 18.39138 2.10270 3.59501 -0.005000 0.013360 0.001381 8.43817 5.89964 3.71114 -0.005000 -0.013360 0.001381 10.53708 5.89964 5.63268 0.005000 -0.013360 -0.001381 20.16688 1.69200 7.00502 0.007623 0.011287 -0.016592 18.71479 1.69200 2.10654 -0.007623 0.011287 0.016592 8.76158 6.31035 2.22267 -0.007623 -0.011287 0.016592 10.21367 6.31035 7.12115 0.007623 -0.011287 -0.016592 3.68920 2.01982 3.09069 0.003707 -0.005837 0.002933 15.28606 2.01982 6.25312 -0.003707 -0.005837 -0.002933 25.23926 5.98252 6.13700 -0.003707 0.005837 -0.002933 13.64240 5.98252 2.97456 0.003707 0.005837 0.002933 22.68065 3.22252 2.47651 -0.002224 -0.009682 0.000954 16.20102 3.22252 6.63506 0.002224 -0.009682 -0.000954 6.24781 4.77982 6.75118 0.002224 0.009682 -0.000954 12.72744 4.77982 2.59263 -0.002224 0.009682 0.000954 13.22462 -0.00000 7.63403 0.000721 0.000000 -0.007121 5.75063 -0.00000 1.70978 -0.000721 -0.000000 0.007121 12.25420 -0.00000 8.91084 0.001938 0.000000 -0.007836 6.72105 -0.00000 0.43297 -0.001938 -0.000000 0.007836 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7258880641 eV energy without entropy= -689.7258880641 energy(sigma->0) = -689.72588806 d Force = 0.1670365E-04[-0.782E-05, 0.412E-04] d Energy = 0.2308229E-04-0.638E-05 d Force = 0.4493171E+00[ 0.449E+00, 0.449E+00] d Ewald = 0.9561435E-01 0.354E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.6698703E-03 (-0.3335789E-02) number of electron 560.0000030 magnetization augmentation part 35.0926920 magnetization free energy = -0.677344007362E+03 energy without entropy= -0.677344007362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2966976E-04 (-0.8442226E-04) number of electron 560.0000030 magnetization augmentation part 35.0954273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9968 0.9968 free energy = -0.677344037031E+03 energy without entropy= -0.677344037031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1231473E-04 (-0.2934439E-05) number of electron 560.0000030 magnetization augmentation part 35.0957050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2739 1.2739 1.2739 free energy = -0.677344024717E+03 energy without entropy= -0.677344024717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3449517E-05 (-0.1412833E-05) number of electron 560.0000030 magnetization augmentation part 35.0957050 magnetization free energy = -0.677344021267E+03 energy without entropy= -0.677344021267E+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 -35.5035 2 -35.5035 3 -35.1467 4 -35.1467 5 -35.0405 6 -35.0405 7 -35.0405 8 -35.0405 9 -39.0903 10 -39.1786 11 -39.0381 12 -39.0381 13 -39.0329 14 -39.0329 15 -39.0329 16 -39.0329 17 -95.1220 18 -95.1220 19 -95.1220 20 -95.1220 21 -94.8514 22 -94.8514 23 -94.8514 24 -94.8514 25 -93.8683 26 -93.8683 27 -93.3562 28 -93.3562 29 -93.2234 30 -93.2234 31 -93.2234 32 -93.2234 33 -74.4158 34 -74.4158 35 -74.4158 36 -74.4158 37 -74.6167 38 -74.6167 39 -74.6167 40 -74.6167 41 -74.6090 42 -74.6090 43 -74.6090 44 -74.6090 45 -74.7991 46 -74.7991 47 -74.7991 48 -74.7991 49 -74.6013 50 -74.6013 51 -74.6013 52 -74.6013 53 -74.5046 54 -74.5046 55 -74.5046 56 -74.5046 57 -74.6967 58 -74.6967 59 -74.6967 60 -74.6967 61 -74.1784 62 -74.1784 63 -74.1784 64 -74.1784 65 -75.1909 66 -75.1909 67 -74.8524 68 -74.8524 69 -75.0882 70 -75.0882 71 -75.0882 72 -75.0882 73 -74.8644 74 -74.8644 75 -74.8644 76 -74.8644 77 -75.2810 78 -75.2810 79 -75.2810 80 -75.2810 81 -75.1312 82 -75.1312 83 -75.1312 84 -75.1312 85 -75.0470 86 -75.0470 87 -38.7070 88 -38.7070 89 -39.0954 90 -39.0954 91 -38.0095 92 -38.0095 93 -38.9363 94 -38.9363 95 -38.2471 96 -38.2471 97 -38.2471 98 -38.2471 99 -38.5560 100 -38.5560 101 -38.5560 102 -38.5560 103 -38.2740 104 -38.2740 105 -38.2740 106 -38.2740 107 -38.4968 108 -38.4969 109 -38.4968 110 -38.4969 111 -39.0464 112 -39.0464 113 -39.0464 114 -39.0464 115 -38.7245 116 -38.7245 117 -38.7245 118 -38.7245 119 -38.6262 120 -38.6262 121 -38.6262 122 -38.6262 123 -38.4825 124 -38.4825 125 -38.4825 126 -38.4825 127 -38.5611 128 -38.5611 129 -38.7174 130 -38.7174 E-fermi : -0.2251 XC(G=0): -8.5453 alpha+bet : -7.7325 Fermi energy: -0.2250511169 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2205 2.00000 2 -28.2205 2.00000 3 -27.8807 2.00000 4 -27.8806 2.00000 5 -27.7700 2.00000 6 -27.7700 2.00000 7 -27.7639 2.00000 8 -27.7638 2.00000 9 -23.5489 2.00000 10 -23.5398 2.00000 11 -23.4841 2.00000 12 -23.4810 2.00000 13 -23.2657 2.00000 14 -23.2600 2.00000 15 -23.2050 2.00000 16 -23.2005 2.00000 17 -20.0634 2.00000 18 -20.0399 2.00000 19 -19.9919 2.00000 20 -19.9731 2.00000 21 -19.9192 2.00000 22 -19.8943 2.00000 23 -19.8936 2.00000 24 -19.8931 2.00000 25 -19.8272 2.00000 26 -19.8112 2.00000 27 -19.8063 2.00000 28 -19.8042 2.00000 29 -19.7016 2.00000 30 -19.6978 2.00000 31 -19.6811 2.00000 32 -19.6771 2.00000 33 -19.6691 2.00000 34 -19.6501 2.00000 35 -19.6483 2.00000 36 -19.6422 2.00000 37 -19.4052 2.00000 38 -19.3598 2.00000 39 -19.3550 2.00000 40 -19.3470 2.00000 41 -19.3113 2.00000 42 -19.3103 2.00000 43 -19.2981 2.00000 44 -19.2934 2.00000 45 -19.2737 2.00000 46 -19.2717 2.00000 47 -19.2159 2.00000 48 -19.2100 2.00000 49 -19.1912 2.00000 50 -19.1474 2.00000 51 -19.1078 2.00000 52 -19.0840 2.00000 53 -19.0791 2.00000 54 -19.0714 2.00000 55 -19.0226 2.00000 56 -19.0217 2.00000 57 -19.0186 2.00000 58 -19.0070 2.00000 59 -18.9702 2.00000 60 -18.9482 2.00000 61 -18.9118 2.00000 62 -18.8866 2.00000 63 -13.5232 2.00000 64 -13.5218 2.00000 65 -12.9804 2.00000 66 -12.9741 2.00000 67 -12.9339 2.00000 68 -12.9307 2.00000 69 -12.8402 2.00000 70 -12.8369 2.00000 71 -11.7240 2.00000 72 -11.7239 2.00000 73 -11.7211 2.00000 74 -11.7193 2.00000 75 -11.6937 2.00000 76 -11.6936 2.00000 77 -11.4140 2.00000 78 -11.4108 2.00000 79 -11.3836 2.00000 80 -11.3802 2.00000 81 -11.3734 2.00000 82 -11.3730 2.00000 83 -11.3462 2.00000 84 -11.3392 2.00000 85 -11.3157 2.00000 86 -11.3109 2.00000 87 -11.2858 2.00000 88 -11.2822 2.00000 89 -11.2596 2.00000 90 -11.2561 2.00000 91 -11.2553 2.00000 92 -11.2546 2.00000 93 -11.2434 2.00000 94 -11.2421 2.00000 95 -9.5917 2.00000 96 -9.4213 2.00000 97 -9.3884 2.00000 98 -9.2427 2.00000 99 -9.2179 2.00000 100 -9.0046 2.00000 101 -8.9956 2.00000 102 -8.8427 2.00000 103 -8.1107 2.00000 104 -7.9839 2.00000 105 -7.8953 2.00000 106 -7.8521 2.00000 107 -7.8382 2.00000 108 -7.8180 2.00000 109 -7.7666 2.00000 110 -7.7597 2.00000 111 -7.7285 2.00000 112 -7.6500 2.00000 113 -7.6419 2.00000 114 -7.6156 2.00000 115 -7.5926 2.00000 116 -7.5651 2.00000 117 -7.5428 2.00000 118 -7.5135 2.00000 119 -7.4689 2.00000 120 -7.4624 2.00000 121 -7.4078 2.00000 122 -7.3298 2.00000 123 -7.3183 2.00000 124 -7.2022 2.00000 125 -7.1279 2.00000 126 -7.1190 2.00000 127 -7.0904 2.00000 128 -7.0219 2.00000 129 -6.9127 2.00000 130 -6.8785 2.00000 131 -6.7804 2.00000 132 -6.7706 2.00000 133 -6.7334 2.00000 134 -6.7204 2.00000 135 -6.6750 2.00000 136 -6.6274 2.00000 137 -6.5312 2.00000 138 -6.5141 2.00000 139 -6.5030 2.00000 140 -6.3889 2.00000 141 -6.3769 2.00000 142 -6.3654 2.00000 143 -6.2395 2.00000 144 -6.2319 2.00000 145 -6.0879 2.00000 146 -6.0860 2.00000 147 -5.8963 2.00000 148 -5.8570 2.00000 149 -5.4939 2.00000 150 -5.4573 2.00000 151 -5.3139 2.00000 152 -5.2921 2.00000 153 -5.0919 2.00000 154 -5.0511 2.00000 155 -5.0330 2.00000 156 -4.9755 2.00000 157 -4.9723 2.00000 158 -4.8119 2.00000 159 -4.7097 2.00000 160 -4.6902 2.00000 161 -4.6830 2.00000 162 -4.5820 2.00000 163 -4.5655 2.00000 164 -4.5181 2.00000 165 -4.4798 2.00000 166 -4.4500 2.00000 167 -4.2958 2.00000 168 -4.2814 2.00000 169 -3.9293 2.00000 170 -3.8533 2.00000 171 -3.8256 2.00000 172 -3.7800 2.00000 173 -3.7523 2.00000 174 -3.7282 2.00000 175 -3.6486 2.00000 176 -3.6179 2.00000 177 -3.6037 2.00000 178 -3.5804 2.00000 179 -3.5387 2.00000 180 -3.4887 2.00000 181 -3.4011 2.00000 182 -3.4000 2.00000 183 -3.3960 2.00000 184 -3.3721 2.00000 185 -3.3312 2.00000 186 -3.3165 2.00000 187 -3.2891 2.00000 188 -3.2596 2.00000 189 -3.2580 2.00000 190 -3.2334 2.00000 191 -3.1726 2.00000 192 -3.1292 2.00000 193 -3.1055 2.00000 194 -3.0837 2.00000 195 -3.0522 2.00000 196 -2.9788 2.00000 197 -2.9763 2.00000 198 -2.9568 2.00000 199 -2.9441 2.00000 200 -2.8900 2.00000 201 -2.8758 2.00000 202 -2.7990 2.00000 203 -2.7429 2.00000 204 -2.7331 2.00000 205 -2.7215 2.00000 206 -2.6960 2.00000 207 -2.6749 2.00000 208 -2.6549 2.00000 209 -2.5462 2.00000 210 -2.5300 2.00000 211 -2.4335 2.00000 212 -2.4037 2.00000 213 -2.3883 2.00000 214 -2.3861 2.00000 215 -2.3113 2.00000 216 -2.3035 2.00000 217 -2.2898 2.00000 218 -2.2398 2.00000 219 -2.2045 2.00000 220 -2.1425 2.00000 221 -2.0823 2.00000 222 -2.0801 2.00000 223 -2.0593 2.00000 224 -1.9377 2.00000 225 -1.9326 2.00000 226 -1.9194 2.00000 227 -1.9093 2.00000 228 -1.8866 2.00000 229 -1.6948 2.00000 230 -1.6910 2.00000 231 -1.6754 2.00000 232 -1.6619 2.00000 233 -1.6269 2.00000 234 -1.6233 2.00000 235 -1.5462 2.00000 236 -1.5179 2.00000 237 -1.4262 2.00000 238 -1.4196 2.00000 239 -1.4041 2.00000 240 -1.3433 2.00000 241 -1.3109 2.00000 242 -1.3095 2.00000 243 -1.3057 2.00000 244 -1.2998 2.00000 245 -1.2767 2.00000 246 -1.2300 2.00000 247 -1.2233 2.00000 248 -1.2028 2.00000 249 -1.1988 2.00000 250 -1.1658 2.00000 251 -1.1420 2.00000 252 -1.1142 2.00000 253 -1.1061 2.00000 254 -1.0781 2.00000 255 -1.0765 2.00000 256 -1.0645 2.00000 257 -1.0412 2.00000 258 -1.0368 2.00000 259 -1.0296 2.00000 260 -1.0166 2.00000 261 -0.9900 2.00000 262 -0.9824 2.00000 263 -0.9741 2.00000 264 -0.9734 2.00000 265 -0.9709 2.00000 266 -0.9605 2.00000 267 -0.9033 2.00000 268 -0.8892 2.00000 269 -0.8697 2.00000 270 -0.8530 2.00000 271 -0.8109 2.00000 272 -0.8065 2.00000 273 -0.8028 2.00000 274 -0.7886 2.00000 275 -0.7118 2.00000 276 -0.7077 2.00000 277 -0.6975 2.00000 278 -0.6861 2.00000 279 -0.4912 2.00000 280 -0.4812 2.00000 281 4.4740 0.00000 282 5.6096 0.00000 283 5.7899 0.00000 284 6.1163 0.00000 285 6.2218 0.00000 286 6.3812 0.00000 287 6.4435 0.00000 288 6.4913 0.00000 289 6.6370 0.00000 290 6.7332 0.00000 291 6.8328 0.00000 292 6.9311 0.00000 293 6.9801 0.00000 294 7.0224 0.00000 295 7.1601 0.00000 296 7.1620 0.00000 297 7.1627 0.00000 298 7.2680 0.00000 299 7.3756 0.00000 300 7.4710 0.00000 301 7.4967 0.00000 302 7.5159 0.00000 303 7.5874 0.00000 304 7.5980 0.00000 305 7.5990 0.00000 306 7.6050 0.00000 307 7.6332 0.00000 308 7.7361 0.00000 309 7.7477 0.00000 310 7.8021 0.00000 311 7.8306 0.00000 312 7.8396 0.00000 313 7.8730 0.00000 314 7.9525 0.00000 315 7.9564 0.00000 316 7.9700 0.00000 317 7.9944 0.00000 318 8.0019 0.00000 319 8.0332 0.00000 320 8.0695 0.00000 321 8.0878 0.00000 322 8.1051 0.00000 323 8.1514 0.00000 324 8.2225 0.00000 325 8.2655 0.00000 326 8.2707 0.00000 327 8.2795 0.00000 328 8.3204 0.00000 329 8.3832 0.00000 330 8.4243 0.00000 331 8.4590 0.00000 332 8.4984 0.00000 333 8.5167 0.00000 334 8.5256 0.00000 335 8.5289 0.00000 336 8.5656 0.00000 337 8.6077 0.00000 338 8.6204 0.00000 339 8.7073 0.00000 340 8.7206 0.00000 341 8.7484 0.00000 342 8.7621 0.00000 343 8.7831 0.00000 344 8.8084 0.00000 345 8.8118 0.00000 346 8.8657 0.00000 347 8.8980 0.00000 348 8.9354 0.00000 349 8.9542 0.00000 350 9.0400 0.00000 351 9.0538 0.00000 352 9.0899 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2205 2.00000 2 -28.2205 2.00000 3 -27.8806 2.00000 4 -27.8806 2.00000 5 -27.7700 2.00000 6 -27.7700 2.00000 7 -27.7639 2.00000 8 -27.7639 2.00000 9 -23.5482 2.00000 10 -23.5406 2.00000 11 -23.4849 2.00000 12 -23.4801 2.00000 13 -23.2661 2.00000 14 -23.2596 2.00000 15 -23.2045 2.00000 16 -23.2009 2.00000 17 -20.0633 2.00000 18 -20.0393 2.00000 19 -19.9922 2.00000 20 -19.9746 2.00000 21 -19.9149 2.00000 22 -19.8988 2.00000 23 -19.8937 2.00000 24 -19.8907 2.00000 25 -19.8282 2.00000 26 -19.8120 2.00000 27 -19.8054 2.00000 28 -19.8050 2.00000 29 -19.7000 2.00000 30 -19.6991 2.00000 31 -19.6845 2.00000 32 -19.6742 2.00000 33 -19.6671 2.00000 34 -19.6533 2.00000 35 -19.6461 2.00000 36 -19.6423 2.00000 37 -19.4030 2.00000 38 -19.3619 2.00000 39 -19.3551 2.00000 40 -19.3486 2.00000 41 -19.3157 2.00000 42 -19.3060 2.00000 43 -19.2965 2.00000 44 -19.2957 2.00000 45 -19.2739 2.00000 46 -19.2691 2.00000 47 -19.2224 2.00000 48 -19.2066 2.00000 49 -19.1832 2.00000 50 -19.1531 2.00000 51 -19.1065 2.00000 52 -19.0840 2.00000 53 -19.0789 2.00000 54 -19.0725 2.00000 55 -19.0232 2.00000 56 -19.0212 2.00000 57 -19.0189 2.00000 58 -19.0063 2.00000 59 -18.9701 2.00000 60 -18.9481 2.00000 61 -18.9118 2.00000 62 -18.8868 2.00000 63 -13.5225 2.00000 64 -13.5225 2.00000 65 -12.9777 2.00000 66 -12.9771 2.00000 67 -12.9325 2.00000 68 -12.9321 2.00000 69 -12.8386 2.00000 70 -12.8382 2.00000 71 -11.7242 2.00000 72 -11.7238 2.00000 73 -11.7205 2.00000 74 -11.7199 2.00000 75 -11.6937 2.00000 76 -11.6936 2.00000 77 -11.4126 2.00000 78 -11.4125 2.00000 79 -11.3830 2.00000 80 -11.3827 2.00000 81 -11.3725 2.00000 82 -11.3721 2.00000 83 -11.3431 2.00000 84 -11.3430 2.00000 85 -11.3131 2.00000 86 -11.3130 2.00000 87 -11.2840 2.00000 88 -11.2839 2.00000 89 -11.2583 2.00000 90 -11.2580 2.00000 91 -11.2549 2.00000 92 -11.2548 2.00000 93 -11.2428 2.00000 94 -11.2427 2.00000 95 -9.5794 2.00000 96 -9.4552 2.00000 97 -9.3727 2.00000 98 -9.2555 2.00000 99 -9.1750 2.00000 100 -9.0584 2.00000 101 -8.9602 2.00000 102 -8.8506 2.00000 103 -8.1019 2.00000 104 -7.9852 2.00000 105 -7.9346 2.00000 106 -7.8387 2.00000 107 -7.8219 2.00000 108 -7.8117 2.00000 109 -7.7656 2.00000 110 -7.7652 2.00000 111 -7.7034 2.00000 112 -7.7008 2.00000 113 -7.5969 2.00000 114 -7.5958 2.00000 115 -7.5895 2.00000 116 -7.5781 2.00000 117 -7.5408 2.00000 118 -7.5352 2.00000 119 -7.4681 2.00000 120 -7.4599 2.00000 121 -7.3958 2.00000 122 -7.3458 2.00000 123 -7.2767 2.00000 124 -7.2159 2.00000 125 -7.1624 2.00000 126 -7.1218 2.00000 127 -7.0938 2.00000 128 -7.0823 2.00000 129 -6.8616 2.00000 130 -6.8486 2.00000 131 -6.8121 2.00000 132 -6.7690 2.00000 133 -6.7230 2.00000 134 -6.6790 2.00000 135 -6.6783 2.00000 136 -6.6272 2.00000 137 -6.5677 2.00000 138 -6.5334 2.00000 139 -6.4808 2.00000 140 -6.3928 2.00000 141 -6.3748 2.00000 142 -6.3675 2.00000 143 -6.2357 2.00000 144 -6.2335 2.00000 145 -6.0946 2.00000 146 -6.0772 2.00000 147 -5.8881 2.00000 148 -5.8657 2.00000 149 -5.4821 2.00000 150 -5.4655 2.00000 151 -5.3333 2.00000 152 -5.2884 2.00000 153 -5.0756 2.00000 154 -5.0567 2.00000 155 -5.0356 2.00000 156 -4.9868 2.00000 157 -4.8998 2.00000 158 -4.8687 2.00000 159 -4.7122 2.00000 160 -4.7086 2.00000 161 -4.6165 2.00000 162 -4.5948 2.00000 163 -4.5592 2.00000 164 -4.5412 2.00000 165 -4.4776 2.00000 166 -4.4684 2.00000 167 -4.3037 2.00000 168 -4.2779 2.00000 169 -3.9395 2.00000 170 -3.8676 2.00000 171 -3.8051 2.00000 172 -3.7783 2.00000 173 -3.7490 2.00000 174 -3.7187 2.00000 175 -3.6702 2.00000 176 -3.6474 2.00000 177 -3.5814 2.00000 178 -3.5721 2.00000 179 -3.5382 2.00000 180 -3.5123 2.00000 181 -3.4050 2.00000 182 -3.3965 2.00000 183 -3.3760 2.00000 184 -3.3585 2.00000 185 -3.3142 2.00000 186 -3.3103 2.00000 187 -3.2950 2.00000 188 -3.2863 2.00000 189 -3.2462 2.00000 190 -3.2313 2.00000 191 -3.1827 2.00000 192 -3.1054 2.00000 193 -3.1001 2.00000 194 -3.0703 2.00000 195 -3.0492 2.00000 196 -3.0221 2.00000 197 -3.0114 2.00000 198 -2.9736 2.00000 199 -2.9225 2.00000 200 -2.8697 2.00000 201 -2.8340 2.00000 202 -2.8213 2.00000 203 -2.7299 2.00000 204 -2.7294 2.00000 205 -2.7122 2.00000 206 -2.7019 2.00000 207 -2.6741 2.00000 208 -2.6597 2.00000 209 -2.5557 2.00000 210 -2.5238 2.00000 211 -2.4264 2.00000 212 -2.4233 2.00000 213 -2.3695 2.00000 214 -2.3627 2.00000 215 -2.3213 2.00000 216 -2.3025 2.00000 217 -2.2930 2.00000 218 -2.2648 2.00000 219 -2.2238 2.00000 220 -2.1182 2.00000 221 -2.1013 2.00000 222 -2.0673 2.00000 223 -2.0456 2.00000 224 -1.9420 2.00000 225 -1.9385 2.00000 226 -1.9226 2.00000 227 -1.9095 2.00000 228 -1.8960 2.00000 229 -1.6940 2.00000 230 -1.6915 2.00000 231 -1.6630 2.00000 232 -1.6526 2.00000 233 -1.6426 2.00000 234 -1.5941 2.00000 235 -1.5377 2.00000 236 -1.5369 2.00000 237 -1.4390 2.00000 238 -1.4228 2.00000 239 -1.3976 2.00000 240 -1.3386 2.00000 241 -1.3358 2.00000 242 -1.3093 2.00000 243 -1.2867 2.00000 244 -1.2821 2.00000 245 -1.2741 2.00000 246 -1.2449 2.00000 247 -1.2294 2.00000 248 -1.2158 2.00000 249 -1.1876 2.00000 250 -1.1581 2.00000 251 -1.1466 2.00000 252 -1.1204 2.00000 253 -1.1096 2.00000 254 -1.1079 2.00000 255 -1.0701 2.00000 256 -1.0658 2.00000 257 -1.0521 2.00000 258 -1.0277 2.00000 259 -1.0267 2.00000 260 -1.0017 2.00000 261 -1.0014 2.00000 262 -0.9773 2.00000 263 -0.9641 2.00000 264 -0.9627 2.00000 265 -0.9429 2.00000 266 -0.9274 2.00000 267 -0.9192 2.00000 268 -0.9089 2.00000 269 -0.8774 2.00000 270 -0.8668 2.00000 271 -0.8403 2.00000 272 -0.8085 2.00000 273 -0.8041 2.00000 274 -0.7831 2.00000 275 -0.7275 2.00000 276 -0.7021 2.00000 277 -0.6921 2.00000 278 -0.6556 2.00000 279 -0.5000 2.00000 280 -0.4894 2.00000 281 4.8279 0.00000 282 4.9849 0.00000 283 5.9045 0.00000 284 5.9788 0.00000 285 6.2670 0.00000 286 6.4373 0.00000 287 6.4581 0.00000 288 6.5345 0.00000 289 6.6962 0.00000 290 6.7975 0.00000 291 6.9402 0.00000 292 7.0142 0.00000 293 7.0731 0.00000 294 7.0818 0.00000 295 7.0903 0.00000 296 7.1980 0.00000 297 7.2259 0.00000 298 7.3386 0.00000 299 7.3550 0.00000 300 7.3689 0.00000 301 7.4343 0.00000 302 7.4417 0.00000 303 7.5387 0.00000 304 7.5867 0.00000 305 7.6166 0.00000 306 7.6590 0.00000 307 7.6936 0.00000 308 7.7030 0.00000 309 7.7154 0.00000 310 7.7662 0.00000 311 7.7783 0.00000 312 7.8184 0.00000 313 7.8490 0.00000 314 7.8713 0.00000 315 7.9069 0.00000 316 7.9440 0.00000 317 7.9636 0.00000 318 8.0190 0.00000 319 8.0396 0.00000 320 8.0730 0.00000 321 8.1048 0.00000 322 8.1624 0.00000 323 8.1628 0.00000 324 8.2136 0.00000 325 8.2681 0.00000 326 8.2760 0.00000 327 8.3070 0.00000 328 8.3104 0.00000 329 8.3759 0.00000 330 8.3804 0.00000 331 8.3904 0.00000 332 8.4404 0.00000 333 8.4762 0.00000 334 8.5155 0.00000 335 8.5676 0.00000 336 8.5983 0.00000 337 8.6026 0.00000 338 8.6480 0.00000 339 8.6947 0.00000 340 8.7413 0.00000 341 8.7606 0.00000 342 8.7643 0.00000 343 8.7857 0.00000 344 8.8045 0.00000 345 8.8163 0.00000 346 8.8650 0.00000 347 8.9271 0.00000 348 8.9693 0.00000 349 8.9717 0.00000 350 9.0082 0.00000 351 9.0355 0.00000 352 9.0599 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2205 2.00000 2 -28.2205 2.00000 3 -27.8807 2.00000 4 -27.8806 2.00000 5 -27.7700 2.00000 6 -27.7700 2.00000 7 -27.7639 2.00000 8 -27.7638 2.00000 9 -23.5474 2.00000 10 -23.5413 2.00000 11 -23.4857 2.00000 12 -23.4793 2.00000 13 -23.2665 2.00000 14 -23.2592 2.00000 15 -23.2041 2.00000 16 -23.2014 2.00000 17 -20.0636 2.00000 18 -20.0397 2.00000 19 -19.9917 2.00000 20 -19.9731 2.00000 21 -19.9103 2.00000 22 -19.8990 2.00000 23 -19.8981 2.00000 24 -19.8925 2.00000 25 -19.8297 2.00000 26 -19.8086 2.00000 27 -19.8084 2.00000 28 -19.8041 2.00000 29 -19.7005 2.00000 30 -19.6979 2.00000 31 -19.6868 2.00000 32 -19.6694 2.00000 33 -19.6675 2.00000 34 -19.6571 2.00000 35 -19.6463 2.00000 36 -19.6404 2.00000 37 -19.4008 2.00000 38 -19.3635 2.00000 39 -19.3554 2.00000 40 -19.3497 2.00000 41 -19.3204 2.00000 42 -19.3016 2.00000 43 -19.2986 2.00000 44 -19.2937 2.00000 45 -19.2742 2.00000 46 -19.2675 2.00000 47 -19.2282 2.00000 48 -19.1985 2.00000 49 -19.1788 2.00000 50 -19.1595 2.00000 51 -19.1078 2.00000 52 -19.0841 2.00000 53 -19.0783 2.00000 54 -19.0720 2.00000 55 -19.0237 2.00000 56 -19.0210 2.00000 57 -19.0191 2.00000 58 -19.0055 2.00000 59 -18.9702 2.00000 60 -18.9480 2.00000 61 -18.9118 2.00000 62 -18.8870 2.00000 63 -13.5232 2.00000 64 -13.5219 2.00000 65 -12.9803 2.00000 66 -12.9744 2.00000 67 -12.9335 2.00000 68 -12.9309 2.00000 69 -12.8404 2.00000 70 -12.8365 2.00000 71 -11.7245 2.00000 72 -11.7237 2.00000 73 -11.7204 2.00000 74 -11.7200 2.00000 75 -11.6938 2.00000 76 -11.6935 2.00000 77 -11.4139 2.00000 78 -11.4110 2.00000 79 -11.3832 2.00000 80 -11.3810 2.00000 81 -11.3738 2.00000 82 -11.3729 2.00000 83 -11.3467 2.00000 84 -11.3387 2.00000 85 -11.3153 2.00000 86 -11.3118 2.00000 87 -11.2860 2.00000 88 -11.2819 2.00000 89 -11.2600 2.00000 90 -11.2555 2.00000 91 -11.2553 2.00000 92 -11.2549 2.00000 93 -11.2434 2.00000 94 -11.2422 2.00000 95 -9.5919 2.00000 96 -9.4152 2.00000 97 -9.3794 2.00000 98 -9.2331 2.00000 99 -9.2187 2.00000 100 -9.0383 2.00000 101 -9.0263 2.00000 102 -8.7985 2.00000 103 -8.1039 2.00000 104 -7.9915 2.00000 105 -7.9118 2.00000 106 -7.8655 2.00000 107 -7.8298 2.00000 108 -7.8102 2.00000 109 -7.7793 2.00000 110 -7.7629 2.00000 111 -7.7236 2.00000 112 -7.6306 2.00000 113 -7.6165 2.00000 114 -7.6073 2.00000 115 -7.5934 2.00000 116 -7.5683 2.00000 117 -7.5352 2.00000 118 -7.5217 2.00000 119 -7.4668 2.00000 120 -7.4437 2.00000 121 -7.3928 2.00000 122 -7.3738 2.00000 123 -7.3250 2.00000 124 -7.2207 2.00000 125 -7.1206 2.00000 126 -7.1182 2.00000 127 -7.0957 2.00000 128 -7.0302 2.00000 129 -6.9492 2.00000 130 -6.8877 2.00000 131 -6.7449 2.00000 132 -6.7430 2.00000 133 -6.7340 2.00000 134 -6.6900 2.00000 135 -6.6505 2.00000 136 -6.6447 2.00000 137 -6.5748 2.00000 138 -6.5434 2.00000 139 -6.4856 2.00000 140 -6.3837 2.00000 141 -6.3753 2.00000 142 -6.3608 2.00000 143 -6.2439 2.00000 144 -6.2282 2.00000 145 -6.1042 2.00000 146 -6.0654 2.00000 147 -5.8800 2.00000 148 -5.8747 2.00000 149 -5.5137 2.00000 150 -5.4152 2.00000 151 -5.3543 2.00000 152 -5.2849 2.00000 153 -5.0892 2.00000 154 -5.0730 2.00000 155 -4.9951 2.00000 156 -4.9900 2.00000 157 -4.9249 2.00000 158 -4.8229 2.00000 159 -4.7549 2.00000 160 -4.7025 2.00000 161 -4.6325 2.00000 162 -4.5785 2.00000 163 -4.5616 2.00000 164 -4.5127 2.00000 165 -4.4915 2.00000 166 -4.4775 2.00000 167 -4.3087 2.00000 168 -4.2754 2.00000 169 -3.9555 2.00000 170 -3.8459 2.00000 171 -3.8259 2.00000 172 -3.7783 2.00000 173 -3.7424 2.00000 174 -3.7346 2.00000 175 -3.6374 2.00000 176 -3.6212 2.00000 177 -3.6157 2.00000 178 -3.5539 2.00000 179 -3.5389 2.00000 180 -3.5251 2.00000 181 -3.4337 2.00000 182 -3.3915 2.00000 183 -3.3760 2.00000 184 -3.3584 2.00000 185 -3.3281 2.00000 186 -3.3037 2.00000 187 -3.2892 2.00000 188 -3.2727 2.00000 189 -3.2398 2.00000 190 -3.2261 2.00000 191 -3.1812 2.00000 192 -3.1394 2.00000 193 -3.1073 2.00000 194 -3.0705 2.00000 195 -3.0311 2.00000 196 -3.0089 2.00000 197 -3.0001 2.00000 198 -2.9507 2.00000 199 -2.9286 2.00000 200 -2.8669 2.00000 201 -2.8455 2.00000 202 -2.7965 2.00000 203 -2.7345 2.00000 204 -2.7300 2.00000 205 -2.7258 2.00000 206 -2.6982 2.00000 207 -2.6947 2.00000 208 -2.6450 2.00000 209 -2.5676 2.00000 210 -2.5162 2.00000 211 -2.4517 2.00000 212 -2.4054 2.00000 213 -2.3558 2.00000 214 -2.3549 2.00000 215 -2.3489 2.00000 216 -2.3002 2.00000 217 -2.2977 2.00000 218 -2.2259 2.00000 219 -2.1939 2.00000 220 -2.1590 2.00000 221 -2.0782 2.00000 222 -2.0733 2.00000 223 -2.0637 2.00000 224 -1.9478 2.00000 225 -1.9450 2.00000 226 -1.9349 2.00000 227 -1.9168 2.00000 228 -1.8879 2.00000 229 -1.6914 2.00000 230 -1.6834 2.00000 231 -1.6600 2.00000 232 -1.6545 2.00000 233 -1.6473 2.00000 234 -1.5926 2.00000 235 -1.5406 2.00000 236 -1.5306 2.00000 237 -1.4297 2.00000 238 -1.4188 2.00000 239 -1.4138 2.00000 240 -1.3628 2.00000 241 -1.3433 2.00000 242 -1.3001 2.00000 243 -1.2969 2.00000 244 -1.2902 2.00000 245 -1.2651 2.00000 246 -1.2600 2.00000 247 -1.2065 2.00000 248 -1.1920 2.00000 249 -1.1827 2.00000 250 -1.1602 2.00000 251 -1.1537 2.00000 252 -1.1192 2.00000 253 -1.1172 2.00000 254 -1.0995 2.00000 255 -1.0641 2.00000 256 -1.0481 2.00000 257 -1.0456 2.00000 258 -1.0400 2.00000 259 -1.0374 2.00000 260 -1.0225 2.00000 261 -1.0061 2.00000 262 -1.0009 2.00000 263 -0.9658 2.00000 264 -0.9455 2.00000 265 -0.9316 2.00000 266 -0.9310 2.00000 267 -0.9231 2.00000 268 -0.8892 2.00000 269 -0.8643 2.00000 270 -0.8579 2.00000 271 -0.8432 2.00000 272 -0.8341 2.00000 273 -0.8033 2.00000 274 -0.7854 2.00000 275 -0.7245 2.00000 276 -0.7091 2.00000 277 -0.6899 2.00000 278 -0.6613 2.00000 279 -0.4967 2.00000 280 -0.4833 2.00000 281 5.0203 0.00000 282 5.1813 0.00000 283 5.2586 0.00000 284 5.7972 0.00000 285 6.3788 0.00000 286 6.4311 0.00000 287 6.6465 0.00000 288 6.7116 0.00000 289 6.8097 0.00000 290 6.8780 0.00000 291 6.9059 0.00000 292 6.9567 0.00000 293 7.0748 0.00000 294 7.1594 0.00000 295 7.1739 0.00000 296 7.1848 0.00000 297 7.2114 0.00000 298 7.2421 0.00000 299 7.2874 0.00000 300 7.3323 0.00000 301 7.4012 0.00000 302 7.5433 0.00000 303 7.5495 0.00000 304 7.6030 0.00000 305 7.6397 0.00000 306 7.6661 0.00000 307 7.7065 0.00000 308 7.7232 0.00000 309 7.7346 0.00000 310 7.7375 0.00000 311 7.8112 0.00000 312 7.8182 0.00000 313 7.8308 0.00000 314 7.8779 0.00000 315 7.8811 0.00000 316 7.9304 0.00000 317 7.9419 0.00000 318 7.9533 0.00000 319 7.9571 0.00000 320 8.0591 0.00000 321 8.0790 0.00000 322 8.1200 0.00000 323 8.2221 0.00000 324 8.2430 0.00000 325 8.2529 0.00000 326 8.2857 0.00000 327 8.3010 0.00000 328 8.3037 0.00000 329 8.3959 0.00000 330 8.4395 0.00000 331 8.4416 0.00000 332 8.4816 0.00000 333 8.5024 0.00000 334 8.5446 0.00000 335 8.5561 0.00000 336 8.5588 0.00000 337 8.5914 0.00000 338 8.6055 0.00000 339 8.6571 0.00000 340 8.6579 0.00000 341 8.6972 0.00000 342 8.7064 0.00000 343 8.7381 0.00000 344 8.8331 0.00000 345 8.8443 0.00000 346 8.8551 0.00000 347 8.8648 0.00000 348 8.9126 0.00000 349 8.9336 0.00000 350 9.0041 0.00000 351 9.0150 0.00000 352 9.0559 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2205 2.00000 2 -28.2205 2.00000 3 -27.8807 2.00000 4 -27.8806 2.00000 5 -27.7700 2.00000 6 -27.7700 2.00000 7 -27.7639 2.00000 8 -27.7638 2.00000 9 -23.5486 2.00000 10 -23.5395 2.00000 11 -23.4840 2.00000 12 -23.4808 2.00000 13 -23.2660 2.00000 14 -23.2604 2.00000 15 -23.2051 2.00000 16 -23.2007 2.00000 17 -20.0681 2.00000 18 -20.0372 2.00000 19 -20.0085 2.00000 20 -19.9570 2.00000 21 -19.9142 2.00000 22 -19.8995 2.00000 23 -19.8930 2.00000 24 -19.8889 2.00000 25 -19.8245 2.00000 26 -19.8165 2.00000 27 -19.8032 2.00000 28 -19.8015 2.00000 29 -19.7009 2.00000 30 -19.6975 2.00000 31 -19.6891 2.00000 32 -19.6867 2.00000 33 -19.6668 2.00000 34 -19.6501 2.00000 35 -19.6456 2.00000 36 -19.6349 2.00000 37 -19.3994 2.00000 38 -19.3588 2.00000 39 -19.3569 2.00000 40 -19.3468 2.00000 41 -19.3117 2.00000 42 -19.3104 2.00000 43 -19.2983 2.00000 44 -19.2942 2.00000 45 -19.2725 2.00000 46 -19.2655 2.00000 47 -19.2169 2.00000 48 -19.2073 2.00000 49 -19.1949 2.00000 50 -19.1509 2.00000 51 -19.1054 2.00000 52 -19.0872 2.00000 53 -19.0806 2.00000 54 -19.0721 2.00000 55 -19.0228 2.00000 56 -19.0227 2.00000 57 -19.0221 2.00000 58 -19.0069 2.00000 59 -18.9695 2.00000 60 -18.9475 2.00000 61 -18.9119 2.00000 62 -18.8870 2.00000 63 -13.5252 2.00000 64 -13.5246 2.00000 65 -12.9817 2.00000 66 -12.9760 2.00000 67 -12.9260 2.00000 68 -12.9248 2.00000 69 -12.8407 2.00000 70 -12.8358 2.00000 71 -11.7249 2.00000 72 -11.7243 2.00000 73 -11.7213 2.00000 74 -11.7196 2.00000 75 -11.6962 2.00000 76 -11.6956 2.00000 77 -11.4142 2.00000 78 -11.4111 2.00000 79 -11.3844 2.00000 80 -11.3808 2.00000 81 -11.3734 2.00000 82 -11.3727 2.00000 83 -11.3475 2.00000 84 -11.3398 2.00000 85 -11.3156 2.00000 86 -11.3108 2.00000 87 -11.2861 2.00000 88 -11.2821 2.00000 89 -11.2587 2.00000 90 -11.2562 2.00000 91 -11.2558 2.00000 92 -11.2550 2.00000 93 -11.2437 2.00000 94 -11.2417 2.00000 95 -9.5459 2.00000 96 -9.3572 2.00000 97 -9.3420 2.00000 98 -9.2816 2.00000 99 -9.1659 2.00000 100 -9.0812 2.00000 101 -9.0624 2.00000 102 -8.9031 2.00000 103 -8.0639 2.00000 104 -8.0480 2.00000 105 -7.9774 2.00000 106 -7.8498 2.00000 107 -7.8402 2.00000 108 -7.8233 2.00000 109 -7.7587 2.00000 110 -7.7236 2.00000 111 -7.7155 2.00000 112 -7.6627 2.00000 113 -7.6365 2.00000 114 -7.6217 2.00000 115 -7.6039 2.00000 116 -7.5655 2.00000 117 -7.5274 2.00000 118 -7.5042 2.00000 119 -7.4508 2.00000 120 -7.4414 2.00000 121 -7.4314 2.00000 122 -7.3137 2.00000 123 -7.3063 2.00000 124 -7.2333 2.00000 125 -7.1924 2.00000 126 -7.0972 2.00000 127 -7.0211 2.00000 128 -7.0109 2.00000 129 -6.8676 2.00000 130 -6.8630 2.00000 131 -6.8222 2.00000 132 -6.7767 2.00000 133 -6.6981 2.00000 134 -6.6958 2.00000 135 -6.6730 2.00000 136 -6.6368 2.00000 137 -6.5173 2.00000 138 -6.4914 2.00000 139 -6.4723 2.00000 140 -6.4281 2.00000 141 -6.4158 2.00000 142 -6.3031 2.00000 143 -6.2982 2.00000 144 -6.2670 2.00000 145 -6.0905 2.00000 146 -6.0787 2.00000 147 -5.8907 2.00000 148 -5.8544 2.00000 149 -5.5000 2.00000 150 -5.4327 2.00000 151 -5.2942 2.00000 152 -5.2764 2.00000 153 -5.1216 2.00000 154 -5.0580 2.00000 155 -5.0086 2.00000 156 -4.9883 2.00000 157 -4.9552 2.00000 158 -4.8073 2.00000 159 -4.7106 2.00000 160 -4.6792 2.00000 161 -4.6630 2.00000 162 -4.6243 2.00000 163 -4.5951 2.00000 164 -4.5050 2.00000 165 -4.4588 2.00000 166 -4.4220 2.00000 167 -4.3859 2.00000 168 -4.3593 2.00000 169 -3.9151 2.00000 170 -3.9086 2.00000 171 -3.8619 2.00000 172 -3.7493 2.00000 173 -3.7254 2.00000 174 -3.7021 2.00000 175 -3.6102 2.00000 176 -3.5884 2.00000 177 -3.5282 2.00000 178 -3.4677 2.00000 179 -3.4631 2.00000 180 -3.4505 2.00000 181 -3.4494 2.00000 182 -3.3743 2.00000 183 -3.3506 2.00000 184 -3.3426 2.00000 185 -3.3116 2.00000 186 -3.3082 2.00000 187 -3.2735 2.00000 188 -3.2644 2.00000 189 -3.2585 2.00000 190 -3.2118 2.00000 191 -3.2024 2.00000 192 -3.1844 2.00000 193 -3.1405 2.00000 194 -3.0929 2.00000 195 -3.0768 2.00000 196 -3.0323 2.00000 197 -3.0195 2.00000 198 -2.9995 2.00000 199 -2.9488 2.00000 200 -2.9206 2.00000 201 -2.8709 2.00000 202 -2.7940 2.00000 203 -2.7834 2.00000 204 -2.7733 2.00000 205 -2.7572 2.00000 206 -2.7527 2.00000 207 -2.6897 2.00000 208 -2.6726 2.00000 209 -2.5438 2.00000 210 -2.5279 2.00000 211 -2.4304 2.00000 212 -2.3876 2.00000 213 -2.3870 2.00000 214 -2.3540 2.00000 215 -2.3330 2.00000 216 -2.3101 2.00000 217 -2.2823 2.00000 218 -2.1548 2.00000 219 -2.1399 2.00000 220 -2.1199 2.00000 221 -2.0914 2.00000 222 -2.0732 2.00000 223 -2.0229 2.00000 224 -1.9466 2.00000 225 -1.9224 2.00000 226 -1.9216 2.00000 227 -1.9192 2.00000 228 -1.9171 2.00000 229 -1.6715 2.00000 230 -1.6642 2.00000 231 -1.6545 2.00000 232 -1.6490 2.00000 233 -1.6463 2.00000 234 -1.6133 2.00000 235 -1.5613 2.00000 236 -1.5493 2.00000 237 -1.4534 2.00000 238 -1.4249 2.00000 239 -1.4060 2.00000 240 -1.3391 2.00000 241 -1.3233 2.00000 242 -1.3017 2.00000 243 -1.2945 2.00000 244 -1.2810 2.00000 245 -1.2804 2.00000 246 -1.2428 2.00000 247 -1.2116 2.00000 248 -1.1983 2.00000 249 -1.1959 2.00000 250 -1.1570 2.00000 251 -1.1234 2.00000 252 -1.1136 2.00000 253 -1.1059 2.00000 254 -1.0822 2.00000 255 -1.0790 2.00000 256 -1.0618 2.00000 257 -1.0595 2.00000 258 -1.0549 2.00000 259 -1.0455 2.00000 260 -1.0183 2.00000 261 -1.0017 2.00000 262 -0.9949 2.00000 263 -0.9845 2.00000 264 -0.9699 2.00000 265 -0.9590 2.00000 266 -0.9562 2.00000 267 -0.9126 2.00000 268 -0.8970 2.00000 269 -0.8901 2.00000 270 -0.8657 2.00000 271 -0.8593 2.00000 272 -0.8088 2.00000 273 -0.8075 2.00000 274 -0.7955 2.00000 275 -0.7353 2.00000 276 -0.7013 2.00000 277 -0.7013 2.00000 278 -0.6871 2.00000 279 -0.4952 2.00000 280 -0.4734 2.00000 281 5.0438 0.00000 282 5.2565 0.00000 283 6.0106 0.00000 284 6.0405 0.00000 285 6.1258 0.00000 286 6.2507 0.00000 287 6.4108 0.00000 288 6.5890 0.00000 289 6.5909 0.00000 290 6.6506 0.00000 291 6.8499 0.00000 292 6.8591 0.00000 293 6.8944 0.00000 294 6.9875 0.00000 295 7.1028 0.00000 296 7.1310 0.00000 297 7.1826 0.00000 298 7.1899 0.00000 299 7.2101 0.00000 300 7.3803 0.00000 301 7.4209 0.00000 302 7.4564 0.00000 303 7.5290 0.00000 304 7.5746 0.00000 305 7.6155 0.00000 306 7.6284 0.00000 307 7.6799 0.00000 308 7.7238 0.00000 309 7.7636 0.00000 310 7.8424 0.00000 311 7.8553 0.00000 312 7.8699 0.00000 313 7.8781 0.00000 314 7.9008 0.00000 315 7.9199 0.00000 316 7.9802 0.00000 317 8.0343 0.00000 318 8.0774 0.00000 319 8.0821 0.00000 320 8.1126 0.00000 321 8.1723 0.00000 322 8.1786 0.00000 323 8.2285 0.00000 324 8.2329 0.00000 325 8.3090 0.00000 326 8.3095 0.00000 327 8.3574 0.00000 328 8.3912 0.00000 329 8.3953 0.00000 330 8.4142 0.00000 331 8.4151 0.00000 332 8.5356 0.00000 333 8.5698 0.00000 334 8.5841 0.00000 335 8.6003 0.00000 336 8.6259 0.00000 337 8.6343 0.00000 338 8.6924 0.00000 339 8.6978 0.00000 340 8.7084 0.00000 341 8.7184 0.00000 342 8.7705 0.00000 343 8.7709 0.00000 344 8.7823 0.00000 345 8.8872 0.00000 346 8.8873 0.00000 347 8.9097 0.00000 348 8.9143 0.00000 349 8.9510 0.00000 350 8.9641 0.00000 351 9.0436 0.00000 352 9.0777 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2205 2.00000 2 -28.2205 2.00000 3 -27.8806 2.00000 4 -27.8806 2.00000 5 -27.7700 2.00000 6 -27.7700 2.00000 7 -27.7639 2.00000 8 -27.7639 2.00000 9 -23.5479 2.00000 10 -23.5403 2.00000 11 -23.4848 2.00000 12 -23.4800 2.00000 13 -23.2665 2.00000 14 -23.2600 2.00000 15 -23.2047 2.00000 16 -23.2011 2.00000 17 -20.0677 2.00000 18 -20.0372 2.00000 19 -20.0091 2.00000 20 -19.9571 2.00000 21 -19.9103 2.00000 22 -19.8982 2.00000 23 -19.8947 2.00000 24 -19.8924 2.00000 25 -19.8192 2.00000 26 -19.8174 2.00000 27 -19.8053 2.00000 28 -19.8042 2.00000 29 -19.6997 2.00000 30 -19.6996 2.00000 31 -19.6895 2.00000 32 -19.6857 2.00000 33 -19.6648 2.00000 34 -19.6512 2.00000 35 -19.6479 2.00000 36 -19.6326 2.00000 37 -19.3971 2.00000 38 -19.3612 2.00000 39 -19.3569 2.00000 40 -19.3479 2.00000 41 -19.3159 2.00000 42 -19.3061 2.00000 43 -19.2966 2.00000 44 -19.2964 2.00000 45 -19.2723 2.00000 46 -19.2649 2.00000 47 -19.2225 2.00000 48 -19.2033 2.00000 49 -19.1865 2.00000 50 -19.1572 2.00000 51 -19.1058 2.00000 52 -19.0868 2.00000 53 -19.0812 2.00000 54 -19.0715 2.00000 55 -19.0240 2.00000 56 -19.0228 2.00000 57 -19.0213 2.00000 58 -19.0062 2.00000 59 -18.9695 2.00000 60 -18.9474 2.00000 61 -18.9119 2.00000 62 -18.8872 2.00000 63 -13.5250 2.00000 64 -13.5248 2.00000 65 -12.9790 2.00000 66 -12.9788 2.00000 67 -12.9255 2.00000 68 -12.9252 2.00000 69 -12.8382 2.00000 70 -12.8380 2.00000 71 -11.7249 2.00000 72 -11.7245 2.00000 73 -11.7207 2.00000 74 -11.7201 2.00000 75 -11.6959 2.00000 76 -11.6958 2.00000 77 -11.4128 2.00000 78 -11.4127 2.00000 79 -11.3836 2.00000 80 -11.3832 2.00000 81 -11.3725 2.00000 82 -11.3720 2.00000 83 -11.3440 2.00000 84 -11.3440 2.00000 85 -11.3130 2.00000 86 -11.3130 2.00000 87 -11.2841 2.00000 88 -11.2840 2.00000 89 -11.2577 2.00000 90 -11.2575 2.00000 91 -11.2556 2.00000 92 -11.2554 2.00000 93 -11.2427 2.00000 94 -11.2426 2.00000 95 -9.5459 2.00000 96 -9.3566 2.00000 97 -9.3410 2.00000 98 -9.2746 2.00000 99 -9.1678 2.00000 100 -9.0898 2.00000 101 -9.0649 2.00000 102 -8.8983 2.00000 103 -8.0640 2.00000 104 -8.0461 2.00000 105 -7.9800 2.00000 106 -7.8560 2.00000 107 -7.8456 2.00000 108 -7.7912 2.00000 109 -7.7621 2.00000 110 -7.7328 2.00000 111 -7.7210 2.00000 112 -7.7047 2.00000 113 -7.6466 2.00000 114 -7.5912 2.00000 115 -7.5754 2.00000 116 -7.5491 2.00000 117 -7.5311 2.00000 118 -7.5186 2.00000 119 -7.4559 2.00000 120 -7.4369 2.00000 121 -7.4183 2.00000 122 -7.3254 2.00000 123 -7.3084 2.00000 124 -7.2351 2.00000 125 -7.2012 2.00000 126 -7.0899 2.00000 127 -7.0228 2.00000 128 -7.0073 2.00000 129 -6.8813 2.00000 130 -6.8534 2.00000 131 -6.8203 2.00000 132 -6.7842 2.00000 133 -6.7041 2.00000 134 -6.6806 2.00000 135 -6.6725 2.00000 136 -6.6635 2.00000 137 -6.5046 2.00000 138 -6.4780 2.00000 139 -6.4526 2.00000 140 -6.4488 2.00000 141 -6.4124 2.00000 142 -6.3036 2.00000 143 -6.2883 2.00000 144 -6.2839 2.00000 145 -6.0900 2.00000 146 -6.0779 2.00000 147 -5.8812 2.00000 148 -5.8645 2.00000 149 -5.4770 2.00000 150 -5.4430 2.00000 151 -5.3007 2.00000 152 -5.2915 2.00000 153 -5.0886 2.00000 154 -5.0820 2.00000 155 -5.0297 2.00000 156 -4.9892 2.00000 157 -4.8846 2.00000 158 -4.8692 2.00000 159 -4.6843 2.00000 160 -4.6695 2.00000 161 -4.6611 2.00000 162 -4.6386 2.00000 163 -4.5623 2.00000 164 -4.5540 2.00000 165 -4.4580 2.00000 166 -4.4278 2.00000 167 -4.3906 2.00000 168 -4.3554 2.00000 169 -3.9188 2.00000 170 -3.9179 2.00000 171 -3.8487 2.00000 172 -3.7295 2.00000 173 -3.7269 2.00000 174 -3.7120 2.00000 175 -3.6175 2.00000 176 -3.5779 2.00000 177 -3.5149 2.00000 178 -3.4795 2.00000 179 -3.4665 2.00000 180 -3.4624 2.00000 181 -3.4554 2.00000 182 -3.3610 2.00000 183 -3.3503 2.00000 184 -3.3494 2.00000 185 -3.3205 2.00000 186 -3.2950 2.00000 187 -3.2910 2.00000 188 -3.2580 2.00000 189 -3.2366 2.00000 190 -3.2138 2.00000 191 -3.1991 2.00000 192 -3.1753 2.00000 193 -3.1502 2.00000 194 -3.0726 2.00000 195 -3.0657 2.00000 196 -3.0541 2.00000 197 -3.0064 2.00000 198 -2.9845 2.00000 199 -2.9304 2.00000 200 -2.9240 2.00000 201 -2.8673 2.00000 202 -2.8613 2.00000 203 -2.7919 2.00000 204 -2.7738 2.00000 205 -2.7536 2.00000 206 -2.7291 2.00000 207 -2.6955 2.00000 208 -2.6847 2.00000 209 -2.5372 2.00000 210 -2.5086 2.00000 211 -2.4239 2.00000 212 -2.4030 2.00000 213 -2.3667 2.00000 214 -2.3583 2.00000 215 -2.3406 2.00000 216 -2.3026 2.00000 217 -2.2877 2.00000 218 -2.1685 2.00000 219 -2.1634 2.00000 220 -2.0918 2.00000 221 -2.0909 2.00000 222 -2.0699 2.00000 223 -2.0296 2.00000 224 -1.9453 2.00000 225 -1.9370 2.00000 226 -1.9300 2.00000 227 -1.9271 2.00000 228 -1.9081 2.00000 229 -1.6764 2.00000 230 -1.6620 2.00000 231 -1.6545 2.00000 232 -1.6458 2.00000 233 -1.6298 2.00000 234 -1.6126 2.00000 235 -1.5667 2.00000 236 -1.5370 2.00000 237 -1.4630 2.00000 238 -1.4212 2.00000 239 -1.4056 2.00000 240 -1.3435 2.00000 241 -1.3254 2.00000 242 -1.2998 2.00000 243 -1.2933 2.00000 244 -1.2840 2.00000 245 -1.2748 2.00000 246 -1.2446 2.00000 247 -1.2384 2.00000 248 -1.1972 2.00000 249 -1.1663 2.00000 250 -1.1440 2.00000 251 -1.1412 2.00000 252 -1.1312 2.00000 253 -1.1129 2.00000 254 -1.1084 2.00000 255 -1.0954 2.00000 256 -1.0619 2.00000 257 -1.0549 2.00000 258 -1.0259 2.00000 259 -1.0149 2.00000 260 -1.0131 2.00000 261 -0.9841 2.00000 262 -0.9743 2.00000 263 -0.9649 2.00000 264 -0.9624 2.00000 265 -0.9586 2.00000 266 -0.9495 2.00000 267 -0.9466 2.00000 268 -0.9236 2.00000 269 -0.8767 2.00000 270 -0.8726 2.00000 271 -0.8506 2.00000 272 -0.8399 2.00000 273 -0.8011 2.00000 274 -0.7980 2.00000 275 -0.7643 2.00000 276 -0.7076 2.00000 277 -0.6943 2.00000 278 -0.6504 2.00000 279 -0.4966 2.00000 280 -0.4876 2.00000 281 5.2167 0.00000 282 5.5114 0.00000 283 5.5828 0.00000 284 5.6637 0.00000 285 6.1877 0.00000 286 6.2451 0.00000 287 6.4209 0.00000 288 6.5788 0.00000 289 6.5850 0.00000 290 6.7076 0.00000 291 6.8920 0.00000 292 6.8936 0.00000 293 7.0158 0.00000 294 7.1192 0.00000 295 7.1479 0.00000 296 7.1606 0.00000 297 7.1879 0.00000 298 7.2842 0.00000 299 7.3214 0.00000 300 7.3406 0.00000 301 7.4249 0.00000 302 7.4580 0.00000 303 7.4588 0.00000 304 7.6032 0.00000 305 7.6335 0.00000 306 7.6368 0.00000 307 7.7109 0.00000 308 7.7123 0.00000 309 7.7181 0.00000 310 7.7538 0.00000 311 7.8200 0.00000 312 7.8692 0.00000 313 7.8719 0.00000 314 7.9044 0.00000 315 7.9546 0.00000 316 7.9859 0.00000 317 8.0048 0.00000 318 8.0125 0.00000 319 8.0695 0.00000 320 8.0944 0.00000 321 8.1509 0.00000 322 8.2038 0.00000 323 8.2413 0.00000 324 8.2448 0.00000 325 8.2637 0.00000 326 8.3104 0.00000 327 8.3226 0.00000 328 8.3423 0.00000 329 8.3889 0.00000 330 8.4094 0.00000 331 8.4463 0.00000 332 8.4499 0.00000 333 8.4639 0.00000 334 8.5482 0.00000 335 8.5785 0.00000 336 8.6123 0.00000 337 8.6284 0.00000 338 8.6497 0.00000 339 8.6679 0.00000 340 8.7285 0.00000 341 8.7463 0.00000 342 8.7940 0.00000 343 8.8411 0.00000 344 8.8748 0.00000 345 8.8858 0.00000 346 8.9078 0.00000 347 8.9474 0.00000 348 8.9615 0.00000 349 8.9802 0.00000 350 9.0184 0.00000 351 9.0236 0.00000 352 9.0621 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2205 2.00000 2 -28.2205 2.00000 3 -27.8807 2.00000 4 -27.8806 2.00000 5 -27.7700 2.00000 6 -27.7700 2.00000 7 -27.7639 2.00000 8 -27.7638 2.00000 9 -23.5472 2.00000 10 -23.5410 2.00000 11 -23.4856 2.00000 12 -23.4792 2.00000 13 -23.2669 2.00000 14 -23.2595 2.00000 15 -23.2042 2.00000 16 -23.2015 2.00000 17 -20.0678 2.00000 18 -20.0374 2.00000 19 -20.0089 2.00000 20 -19.9553 2.00000 21 -19.9054 2.00000 22 -19.9012 2.00000 23 -19.8986 2.00000 24 -19.8931 2.00000 25 -19.8183 2.00000 26 -19.8136 2.00000 27 -19.8069 2.00000 28 -19.8061 2.00000 29 -19.7010 2.00000 30 -19.6990 2.00000 31 -19.6912 2.00000 32 -19.6830 2.00000 33 -19.6636 2.00000 34 -19.6541 2.00000 35 -19.6484 2.00000 36 -19.6305 2.00000 37 -19.3946 2.00000 38 -19.3629 2.00000 39 -19.3571 2.00000 40 -19.3491 2.00000 41 -19.3206 2.00000 42 -19.3017 2.00000 43 -19.2986 2.00000 44 -19.2946 2.00000 45 -19.2723 2.00000 46 -19.2645 2.00000 47 -19.2276 2.00000 48 -19.1950 2.00000 49 -19.1841 2.00000 50 -19.1606 2.00000 51 -19.1068 2.00000 52 -19.0870 2.00000 53 -19.0818 2.00000 54 -19.0712 2.00000 55 -19.0246 2.00000 56 -19.0238 2.00000 57 -19.0202 2.00000 58 -19.0055 2.00000 59 -18.9694 2.00000 60 -18.9473 2.00000 61 -18.9119 2.00000 62 -18.8874 2.00000 63 -13.5254 2.00000 64 -13.5244 2.00000 65 -12.9814 2.00000 66 -12.9764 2.00000 67 -12.9265 2.00000 68 -12.9241 2.00000 69 -12.8407 2.00000 70 -12.8356 2.00000 71 -11.7248 2.00000 72 -11.7246 2.00000 73 -11.7219 2.00000 74 -11.7190 2.00000 75 -11.6960 2.00000 76 -11.6957 2.00000 77 -11.4141 2.00000 78 -11.4112 2.00000 79 -11.3840 2.00000 80 -11.3815 2.00000 81 -11.3734 2.00000 82 -11.3729 2.00000 83 -11.3481 2.00000 84 -11.3392 2.00000 85 -11.3152 2.00000 86 -11.3117 2.00000 87 -11.2865 2.00000 88 -11.2817 2.00000 89 -11.2589 2.00000 90 -11.2564 2.00000 91 -11.2558 2.00000 92 -11.2548 2.00000 93 -11.2437 2.00000 94 -11.2416 2.00000 95 -9.5456 2.00000 96 -9.3557 2.00000 97 -9.3402 2.00000 98 -9.2667 2.00000 99 -9.1721 2.00000 100 -9.0932 2.00000 101 -9.0715 2.00000 102 -8.8935 2.00000 103 -8.0651 2.00000 104 -8.0448 2.00000 105 -7.9822 2.00000 106 -7.8658 2.00000 107 -7.8310 2.00000 108 -7.7856 2.00000 109 -7.7662 2.00000 110 -7.7629 2.00000 111 -7.7170 2.00000 112 -7.6614 2.00000 113 -7.6510 2.00000 114 -7.6183 2.00000 115 -7.5862 2.00000 116 -7.5536 2.00000 117 -7.5129 2.00000 118 -7.4861 2.00000 119 -7.4574 2.00000 120 -7.4394 2.00000 121 -7.4222 2.00000 122 -7.3482 2.00000 123 -7.3048 2.00000 124 -7.2491 2.00000 125 -7.1895 2.00000 126 -7.0822 2.00000 127 -7.0205 2.00000 128 -6.9957 2.00000 129 -6.8830 2.00000 130 -6.8764 2.00000 131 -6.8146 2.00000 132 -6.7467 2.00000 133 -6.7383 2.00000 134 -6.7367 2.00000 135 -6.6646 2.00000 136 -6.6307 2.00000 137 -6.4817 2.00000 138 -6.4749 2.00000 139 -6.4577 2.00000 140 -6.4513 2.00000 141 -6.4117 2.00000 142 -6.3098 2.00000 143 -6.3026 2.00000 144 -6.2673 2.00000 145 -6.1031 2.00000 146 -6.0617 2.00000 147 -5.8761 2.00000 148 -5.8748 2.00000 149 -5.4950 2.00000 150 -5.3866 2.00000 151 -5.3349 2.00000 152 -5.2882 2.00000 153 -5.1036 2.00000 154 -5.0732 2.00000 155 -5.0355 2.00000 156 -4.9808 2.00000 157 -4.9436 2.00000 158 -4.8028 2.00000 159 -4.6838 2.00000 160 -4.6632 2.00000 161 -4.6564 2.00000 162 -4.6490 2.00000 163 -4.5991 2.00000 164 -4.5375 2.00000 165 -4.4514 2.00000 166 -4.4353 2.00000 167 -4.3884 2.00000 168 -4.3602 2.00000 169 -3.9194 2.00000 170 -3.9102 2.00000 171 -3.8650 2.00000 172 -3.7463 2.00000 173 -3.7230 2.00000 174 -3.6832 2.00000 175 -3.6042 2.00000 176 -3.5631 2.00000 177 -3.5034 2.00000 178 -3.4972 2.00000 179 -3.4784 2.00000 180 -3.4737 2.00000 181 -3.4319 2.00000 182 -3.3953 2.00000 183 -3.3668 2.00000 184 -3.3285 2.00000 185 -3.2895 2.00000 186 -3.2889 2.00000 187 -3.2871 2.00000 188 -3.2539 2.00000 189 -3.2353 2.00000 190 -3.2146 2.00000 191 -3.2109 2.00000 192 -3.1718 2.00000 193 -3.1487 2.00000 194 -3.0871 2.00000 195 -3.0842 2.00000 196 -3.0695 2.00000 197 -3.0051 2.00000 198 -2.9611 2.00000 199 -2.9440 2.00000 200 -2.9109 2.00000 201 -2.8586 2.00000 202 -2.8536 2.00000 203 -2.8020 2.00000 204 -2.7795 2.00000 205 -2.7522 2.00000 206 -2.7100 2.00000 207 -2.6919 2.00000 208 -2.6789 2.00000 209 -2.5728 2.00000 210 -2.4909 2.00000 211 -2.4241 2.00000 212 -2.3959 2.00000 213 -2.3816 2.00000 214 -2.3507 2.00000 215 -2.3220 2.00000 216 -2.3183 2.00000 217 -2.2877 2.00000 218 -2.1755 2.00000 219 -2.1356 2.00000 220 -2.1125 2.00000 221 -2.0879 2.00000 222 -2.0854 2.00000 223 -2.0314 2.00000 224 -1.9629 2.00000 225 -1.9292 2.00000 226 -1.9283 2.00000 227 -1.9243 2.00000 228 -1.9186 2.00000 229 -1.6722 2.00000 230 -1.6643 2.00000 231 -1.6541 2.00000 232 -1.6437 2.00000 233 -1.6175 2.00000 234 -1.6135 2.00000 235 -1.5578 2.00000 236 -1.5352 2.00000 237 -1.4504 2.00000 238 -1.4248 2.00000 239 -1.4008 2.00000 240 -1.3763 2.00000 241 -1.3284 2.00000 242 -1.3100 2.00000 243 -1.3063 2.00000 244 -1.3025 2.00000 245 -1.2775 2.00000 246 -1.2721 2.00000 247 -1.2026 2.00000 248 -1.2000 2.00000 249 -1.1543 2.00000 250 -1.1464 2.00000 251 -1.1301 2.00000 252 -1.1257 2.00000 253 -1.0999 2.00000 254 -1.0839 2.00000 255 -1.0678 2.00000 256 -1.0492 2.00000 257 -1.0474 2.00000 258 -1.0429 2.00000 259 -1.0392 2.00000 260 -1.0177 2.00000 261 -1.0109 2.00000 262 -0.9876 2.00000 263 -0.9784 2.00000 264 -0.9600 2.00000 265 -0.9584 2.00000 266 -0.9381 2.00000 267 -0.9162 2.00000 268 -0.9069 2.00000 269 -0.8812 2.00000 270 -0.8764 2.00000 271 -0.8498 2.00000 272 -0.8430 2.00000 273 -0.8010 2.00000 274 -0.7999 2.00000 275 -0.7806 2.00000 276 -0.7178 2.00000 277 -0.6874 2.00000 278 -0.6552 2.00000 279 -0.4881 2.00000 280 -0.4865 2.00000 281 5.3078 0.00000 282 5.5201 0.00000 283 5.7433 0.00000 284 5.7809 0.00000 285 5.8546 0.00000 286 5.9839 0.00000 287 6.1914 0.00000 288 6.4865 0.00000 289 6.7955 0.00000 290 6.8114 0.00000 291 6.9458 0.00000 292 7.0424 0.00000 293 7.0666 0.00000 294 7.1480 0.00000 295 7.1592 0.00000 296 7.1865 0.00000 297 7.2053 0.00000 298 7.2533 0.00000 299 7.2922 0.00000 300 7.3963 0.00000 301 7.4262 0.00000 302 7.5215 0.00000 303 7.5760 0.00000 304 7.5830 0.00000 305 7.5996 0.00000 306 7.6645 0.00000 307 7.6914 0.00000 308 7.7159 0.00000 309 7.7241 0.00000 310 7.8166 0.00000 311 7.8381 0.00000 312 7.8412 0.00000 313 7.8542 0.00000 314 7.9221 0.00000 315 7.9366 0.00000 316 7.9576 0.00000 317 8.0101 0.00000 318 8.0436 0.00000 319 8.0510 0.00000 320 8.0829 0.00000 321 8.0964 0.00000 322 8.1464 0.00000 323 8.1738 0.00000 324 8.2199 0.00000 325 8.2485 0.00000 326 8.2667 0.00000 327 8.2769 0.00000 328 8.3438 0.00000 329 8.3781 0.00000 330 8.4165 0.00000 331 8.4373 0.00000 332 8.4634 0.00000 333 8.5111 0.00000 334 8.5560 0.00000 335 8.5745 0.00000 336 8.5956 0.00000 337 8.6314 0.00000 338 8.6454 0.00000 339 8.6817 0.00000 340 8.6988 0.00000 341 8.7354 0.00000 342 8.7403 0.00000 343 8.7616 0.00000 344 8.8671 0.00000 345 8.8673 0.00000 346 8.9614 0.00000 347 8.9800 0.00000 348 8.9890 0.00000 349 9.0343 0.00000 350 9.0448 0.00000 351 9.0820 0.00000 352 9.0943 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 -14.710 0.097 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.097 -2.125 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.788 0.000 -0.000 -16.540 0.000 -0.000 -0.000 -0.001 0.000 -16.790 0.001 0.000 -16.542 0.001 -0.001 -0.001 -0.000 0.001 -16.789 -0.000 0.001 -16.541 -0.000 -0.000 -16.540 0.000 -0.000 -16.289 0.000 -0.000 -0.000 -0.001 0.000 -16.542 0.001 0.000 -16.291 0.001 -0.001 -0.001 -0.000 0.001 -16.541 -0.000 0.001 -16.290 -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 -0.005 0.000 -0.011 -0.024 -0.000 0.011 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.005 0.208 -0.000 0.066 0.012 0.000 -0.058 0.001 0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.000 3.229 0.000 0.000 -1.224 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.011 0.066 0.000 3.073 -0.032 -0.000 -1.098 0.034 0.000 -0.000 0.029 -0.013 -0.005 -0.024 0.012 0.000 -0.032 3.211 -0.000 0.034 -1.220 0.000 0.000 -0.017 -0.010 -0.008 -0.000 0.000 -1.224 -0.000 -0.000 1.232 0.000 0.000 -0.024 -0.005 -0.000 -0.000 -0.000 0.011 -0.058 -0.000 -1.098 0.034 0.000 1.134 -0.037 -0.000 0.000 -0.023 0.014 0.004 0.024 0.001 -0.000 0.034 -1.220 0.000 -0.037 1.239 -0.000 -0.000 0.013 0.009 0.009 -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 0.029 -0.017 -0.000 -0.023 0.013 -0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.013 -0.010 -0.000 0.014 0.009 0.000 -0.000 0.002 0.003 -0.000 0.000 0.000 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: 2924988 Edisp (eV): -12.38226 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.31779 1133.31779 1133.31779 Ewald -5213.96250 -8246.74968 -7136.67118 -0.00006 0.00008 382.22382 Hartree 6003.53012 3968.06091 4409.84878 0.00002 -0.00001 268.08923 E(xc) -2508.83700 -2513.57759 -2509.74605 0.00005 0.00000 1.12815 Local -9052.85109 -4203.76699 -5532.37938 0.00054 -0.00003 -633.68312 n-local -684.16428 -693.88835 -683.52309 0.00405 -0.00301 -2.40315 augment 157.06503 170.76256 155.47355 -0.00050 -0.00009 -0.30090 Kinetic 10179.89635 10401.01132 10177.49850 0.06657 -0.00066 -15.38446 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98695 -15.02062 -13.71415 -0.00000 0.00000 0.44727 ------------------------------------------------------------------------------------- Total 0.00746 0.14935 0.10477 0.00000 0.00000 0.11684 in kB 0.00785 0.15705 0.11018 0.00000 0.00000 0.12287 external pressure = 0.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.61 direct lattice vectors reciprocal lattice vectors 19.906030740 0.000000000 -0.231249771 0.050292816 -0.062483518 0.004887925 9.953015370 8.002110196 -0.115624881 -0.000000000 0.124967037 0.000000000 -0.930665204 -0.000000000 9.575795505 0.001214542 -0.000000000 0.104548007 length of vectors 19.907373918 12.771438904 9.620914575 0.080358255 0.124967037 0.104555061 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.432E-05 0.538E+02 0.125E+03 -.209E-05 -.542E+02 0.544E+00 -.261E-13 0.322E+00 0.126E-02 -.150E-08 0.258E-02 0.125E+03 -.432E-05 -.538E+02 -.125E+03 0.209E-05 0.542E+02 -.544E+00 0.261E-13 -.322E+00 -.126E-02 0.150E-08 -.258E-02 -.141E+03 0.293E-06 0.635E+02 0.140E+03 0.224E-05 -.637E+02 0.518E+00 -.949E-14 0.117E+00 0.488E-02 -.121E-07 0.706E-03 0.141E+03 -.293E-06 -.635E+02 -.140E+03 -.224E-05 0.637E+02 -.518E+00 0.949E-14 -.117E+00 -.488E-02 0.121E-07 -.706E-03 -.350E+02 -.734E+02 -.638E+02 0.345E+02 0.728E+02 0.643E+02 0.501E+00 0.522E+00 -.394E+00 0.316E-02 -.121E-03 -.846E-03 0.350E+02 -.734E+02 0.638E+02 -.345E+02 0.728E+02 -.643E+02 -.501E+00 0.522E+00 0.394E+00 -.316E-02 -.121E-03 0.846E-03 0.350E+02 0.734E+02 0.638E+02 -.345E+02 -.728E+02 -.643E+02 -.501E+00 -.522E+00 0.394E+00 -.316E-02 0.121E-03 0.846E-03 -.350E+02 0.734E+02 -.638E+02 0.345E+02 -.728E+02 0.643E+02 0.501E+00 -.522E+00 -.394E+00 0.316E-02 0.121E-03 -.846E-03 -.887E-11 -.961E-13 -.726E-12 0.109E-13 -.115E-13 -.120E-12 0.362E-24 -.331E-24 0.000E+00 0.917E-13 -.121E-11 -.874E-12 0.459E-13 -.241E-13 0.172E-14 -.509E-12 0.275E-13 0.357E-12 0.103E-23 -.734E-24 0.000E+00 0.683E-12 -.180E-12 0.324E-12 -.761E-14 0.223E-13 -.124E-13 -.229E-12 -.118E-12 -.239E-12 -.724E-24 -.217E-23 0.000E+00 -.618E-12 0.612E-12 0.720E-12 0.261E-11 0.957E-12 -.199E-11 -.215E-12 0.126E-12 -.246E-12 0.145E-23 0.684E-24 0.000E+00 0.143E-11 0.161E-12 -.326E-12 -.717E+00 -.304E-02 0.107E+01 0.700E+00 0.135E+00 -.138E+01 0.158E-01 -.114E+00 0.304E+00 0.330E-04 0.836E-04 0.374E-03 0.717E+00 -.304E-02 -.107E+01 -.700E+00 0.135E+00 0.138E+01 -.158E-01 -.114E+00 -.304E+00 -.330E-04 0.836E-04 -.374E-03 0.717E+00 0.304E-02 -.107E+01 -.700E+00 -.135E+00 0.138E+01 -.158E-01 0.114E+00 -.304E+00 -.330E-04 -.836E-04 -.374E-03 -.717E+00 0.304E-02 0.107E+01 0.700E+00 -.135E+00 -.138E+01 0.158E-01 0.114E+00 0.304E+00 0.330E-04 -.836E-04 0.374E-03 -.528E+02 0.533E+01 -.633E+01 0.519E+02 -.725E+01 0.681E+01 0.984E+00 0.192E+01 -.503E+00 0.380E-02 0.997E-03 0.339E-04 0.528E+02 0.533E+01 0.633E+01 -.519E+02 -.725E+01 -.681E+01 -.984E+00 0.192E+01 0.503E+00 -.380E-02 0.997E-03 -.339E-04 0.528E+02 -.533E+01 0.633E+01 -.519E+02 0.725E+01 -.681E+01 -.984E+00 -.192E+01 0.503E+00 -.380E-02 -.997E-03 -.339E-04 -.528E+02 -.533E+01 -.633E+01 0.519E+02 0.725E+01 0.681E+01 0.984E+00 -.192E+01 -.503E+00 0.380E-02 -.997E-03 0.339E-04 0.531E+02 -.484E+01 0.113E+02 -.557E+02 0.646E+01 -.113E+02 0.255E+01 -.161E+01 0.427E-01 -.552E-02 0.263E-02 -.172E-02 -.531E+02 -.484E+01 -.113E+02 0.557E+02 0.646E+01 0.113E+02 -.255E+01 -.161E+01 -.427E-01 0.552E-02 0.263E-02 0.172E-02 -.531E+02 0.484E+01 -.113E+02 0.557E+02 -.646E+01 0.113E+02 -.255E+01 0.161E+01 -.427E-01 0.552E-02 -.263E-02 0.172E-02 0.531E+02 0.484E+01 0.113E+02 -.557E+02 -.646E+01 -.113E+02 0.255E+01 0.161E+01 0.427E-01 -.552E-02 -.263E-02 -.172E-02 0.881E+01 -.147E-05 -.539E+02 -.916E+01 -.671E-06 0.542E+02 0.343E+00 0.194E-13 -.240E+00 0.339E-02 -.104E-08 0.837E-03 -.881E+01 0.147E-05 0.539E+02 0.916E+01 0.671E-06 -.542E+02 -.343E+00 -.194E-13 0.240E+00 -.339E-02 0.104E-08 -.837E-03 0.366E+02 -.109E-05 0.716E+02 -.372E+02 0.259E-05 -.720E+02 0.588E+00 -.367E-13 0.454E+00 0.347E-02 -.216E-08 -.554E-03 -.366E+02 0.109E-05 -.716E+02 0.372E+02 -.259E-05 0.720E+02 -.588E+00 0.367E-13 -.454E+00 -.347E-02 0.216E-08 0.554E-03 0.206E+02 -.815E+02 0.307E+02 -.209E+02 0.817E+02 -.312E+02 0.255E+00 -.123E+00 0.403E+00 0.232E-02 -.115E-02 0.322E-03 -.206E+02 -.815E+02 -.307E+02 0.209E+02 0.817E+02 0.312E+02 -.255E+00 -.123E+00 -.403E+00 -.232E-02 -.115E-02 -.322E-03 -.206E+02 0.815E+02 -.307E+02 0.209E+02 -.817E+02 0.312E+02 -.255E+00 0.123E+00 -.403E+00 -.232E-02 0.115E-02 -.322E-03 0.206E+02 0.815E+02 0.307E+02 -.209E+02 -.817E+02 -.312E+02 0.255E+00 0.123E+00 0.403E+00 0.232E-02 0.115E-02 0.322E-03 0.225E+02 -.229E+03 0.100E+03 -.323E+02 0.264E+03 -.121E+03 0.990E+01 -.354E+02 0.202E+02 0.323E-02 0.109E-02 -.122E-02 -.225E+02 -.229E+03 -.100E+03 0.323E+02 0.264E+03 0.121E+03 -.990E+01 -.354E+02 -.202E+02 -.323E-02 0.109E-02 0.122E-02 -.225E+02 0.229E+03 -.100E+03 0.323E+02 -.264E+03 0.121E+03 -.990E+01 0.354E+02 -.202E+02 -.323E-02 -.109E-02 0.122E-02 0.225E+02 0.229E+03 0.100E+03 -.323E+02 -.264E+03 -.121E+03 0.990E+01 0.354E+02 0.202E+02 0.323E-02 -.109E-02 -.122E-02 0.114E+02 0.235E+03 0.111E+03 -.198E+02 -.271E+03 -.133E+03 0.849E+01 0.361E+02 0.222E+02 0.239E-02 0.416E-03 0.300E-04 -.114E+02 0.235E+03 -.111E+03 0.198E+02 -.271E+03 0.133E+03 -.849E+01 0.361E+02 -.222E+02 -.239E-02 0.416E-03 -.300E-04 -.114E+02 -.235E+03 -.111E+03 0.198E+02 0.271E+03 0.133E+03 -.849E+01 -.361E+02 -.222E+02 -.239E-02 -.416E-03 -.300E-04 0.114E+02 -.235E+03 0.111E+03 -.198E+02 0.271E+03 -.133E+03 0.849E+01 -.361E+02 0.222E+02 0.239E-02 -.416E-03 0.300E-04 0.372E+02 0.152E+02 -.233E+03 -.516E+02 -.170E+02 0.274E+03 0.144E+02 0.187E+01 -.410E+02 0.332E-02 0.542E-04 -.118E-02 -.372E+02 0.152E+02 0.233E+03 0.516E+02 -.170E+02 -.274E+03 -.144E+02 0.187E+01 0.410E+02 -.332E-02 0.542E-04 0.118E-02 -.372E+02 -.152E+02 0.233E+03 0.516E+02 0.170E+02 -.274E+03 -.144E+02 -.187E+01 0.410E+02 -.332E-02 -.542E-04 0.118E-02 0.372E+02 -.152E+02 -.233E+03 -.516E+02 0.170E+02 0.274E+03 0.144E+02 -.187E+01 -.410E+02 0.332E-02 -.542E-04 -.118E-02 -.117E+02 -.202E+03 0.999E+02 0.333E+01 0.236E+03 -.116E+03 0.839E+01 -.340E+02 0.165E+02 0.169E-02 0.833E-03 0.576E-03 0.117E+02 -.202E+03 -.999E+02 -.333E+01 0.236E+03 0.116E+03 -.839E+01 -.340E+02 -.165E+02 -.169E-02 0.833E-03 -.576E-03 0.117E+02 0.202E+03 -.999E+02 -.333E+01 -.236E+03 0.116E+03 -.839E+01 0.340E+02 -.165E+02 -.169E-02 -.833E-03 -.576E-03 -.117E+02 0.202E+03 0.999E+02 0.333E+01 -.236E+03 -.116E+03 0.839E+01 0.340E+02 0.165E+02 0.169E-02 -.833E-03 0.576E-03 0.658E+01 0.194E+03 0.103E+03 -.170E+02 -.226E+03 -.119E+03 0.105E+02 0.320E+02 0.160E+02 0.393E-02 0.398E-02 -.309E-03 -.658E+01 0.194E+03 -.103E+03 0.170E+02 -.226E+03 0.119E+03 -.105E+02 0.320E+02 -.160E+02 -.393E-02 0.398E-02 0.309E-03 -.658E+01 -.194E+03 -.103E+03 0.170E+02 0.226E+03 0.119E+03 -.105E+02 -.320E+02 -.160E+02 -.393E-02 -.398E-02 0.309E-03 0.658E+01 -.194E+03 0.103E+03 -.170E+02 0.226E+03 -.119E+03 0.105E+02 -.320E+02 0.160E+02 0.393E-02 -.398E-02 -.309E-03 0.244E+02 -.146E+02 -.224E+03 -.371E+02 0.163E+02 0.263E+03 0.127E+02 -.168E+01 -.390E+02 0.347E-02 0.208E-02 0.119E-02 -.244E+02 -.146E+02 0.224E+03 0.371E+02 0.163E+02 -.263E+03 -.127E+02 -.168E+01 0.390E+02 -.347E-02 0.208E-02 -.119E-02 -.244E+02 0.146E+02 0.224E+03 0.371E+02 -.163E+02 -.263E+03 -.127E+02 0.168E+01 0.390E+02 -.347E-02 -.208E-02 -.119E-02 0.244E+02 0.146E+02 -.224E+03 -.371E+02 -.163E+02 0.263E+03 0.127E+02 0.168E+01 -.390E+02 0.347E-02 -.208E-02 0.119E-02 -.246E+03 -.467E+02 -.139E+02 0.286E+03 0.530E+02 0.181E+02 -.403E+02 -.633E+01 -.421E+01 0.268E-02 0.822E-03 0.162E-02 0.246E+03 -.467E+02 0.139E+02 -.286E+03 0.530E+02 -.181E+02 0.403E+02 -.633E+01 0.421E+01 -.268E-02 0.822E-03 -.162E-02 0.246E+03 0.467E+02 0.139E+02 -.286E+03 -.530E+02 -.181E+02 0.403E+02 0.633E+01 0.421E+01 -.268E-02 -.822E-03 -.162E-02 -.246E+03 0.467E+02 -.139E+02 0.286E+03 -.530E+02 0.181E+02 -.403E+02 0.633E+01 -.421E+01 0.268E-02 -.822E-03 0.162E-02 -.280E+03 0.181E+02 -.152E+01 0.327E+03 -.200E+02 0.252E+01 -.470E+02 0.190E+01 -.104E+01 0.432E-02 0.218E-02 0.104E-02 0.280E+03 0.181E+02 0.152E+01 -.327E+03 -.200E+02 -.252E+01 0.470E+02 0.190E+01 0.104E+01 -.432E-02 0.218E-02 -.104E-02 0.280E+03 -.181E+02 0.152E+01 -.327E+03 0.200E+02 -.252E+01 0.470E+02 -.190E+01 0.104E+01 -.432E-02 -.218E-02 -.104E-02 -.280E+03 -.181E+02 -.152E+01 0.327E+03 0.200E+02 0.252E+01 -.470E+02 -.190E+01 -.104E+01 0.432E-02 -.218E-02 0.104E-02 -.120E+02 -.762E-05 -.123E+03 -.304E+01 0.249E-05 0.910E+02 0.150E+02 -.258E-11 0.318E+02 0.551E-02 -.734E-08 0.107E-02 0.120E+02 0.762E-05 0.123E+03 0.304E+01 -.249E-05 -.910E+02 -.150E+02 0.258E-11 -.318E+02 -.551E-02 0.734E-08 -.107E-02 -.769E+00 0.185E-05 -.109E+03 -.332E+01 -.212E-05 0.757E+02 0.410E+01 -.267E-11 0.330E+02 0.113E-02 0.678E-08 -.349E-02 0.769E+00 -.185E-05 0.109E+03 0.332E+01 0.212E-05 -.757E+02 -.410E+01 0.267E-11 -.330E+02 -.113E-02 -.678E-08 0.349E-02 0.272E+02 0.527E+02 -.175E+01 -.319E+02 -.207E+02 -.821E+01 0.467E+01 -.320E+02 0.100E+02 -.538E-03 0.625E-03 -.642E-04 -.272E+02 0.527E+02 0.175E+01 0.319E+02 -.207E+02 0.821E+01 -.467E+01 -.320E+02 -.100E+02 0.538E-03 0.625E-03 0.642E-04 -.272E+02 -.527E+02 0.175E+01 0.319E+02 0.207E+02 0.821E+01 -.467E+01 0.320E+02 -.100E+02 0.538E-03 -.625E-03 0.642E-04 0.272E+02 -.527E+02 -.175E+01 -.319E+02 0.207E+02 -.821E+01 0.467E+01 0.320E+02 0.100E+02 -.538E-03 -.625E-03 -.642E-04 0.198E+02 -.108E+03 0.153E+03 -.552E+02 0.101E+03 -.171E+03 0.354E+02 0.640E+01 0.178E+02 0.165E-02 -.185E-02 0.227E-02 -.198E+02 -.108E+03 -.153E+03 0.552E+02 0.101E+03 0.171E+03 -.354E+02 0.640E+01 -.178E+02 -.165E-02 -.185E-02 -.227E-02 -.198E+02 0.108E+03 -.153E+03 0.552E+02 -.101E+03 0.171E+03 -.354E+02 -.640E+01 -.178E+02 -.165E-02 0.185E-02 -.227E-02 0.198E+02 0.108E+03 0.153E+03 -.552E+02 -.101E+03 -.171E+03 0.354E+02 -.640E+01 0.178E+02 0.165E-02 0.185E-02 0.227E-02 0.220E+02 0.989E+02 0.121E+03 -.583E+02 -.857E+02 -.124E+03 0.363E+02 -.133E+02 0.358E+01 0.219E-02 0.332E-02 0.770E-03 -.220E+02 0.989E+02 -.121E+03 0.583E+02 -.857E+02 0.124E+03 -.363E+02 -.133E+02 -.358E+01 -.219E-02 0.332E-02 -.770E-03 -.220E+02 -.989E+02 -.121E+03 0.583E+02 0.857E+02 0.124E+03 -.363E+02 0.133E+02 -.358E+01 -.219E-02 -.332E-02 -.770E-03 0.220E+02 -.989E+02 0.121E+03 -.583E+02 0.857E+02 -.124E+03 0.363E+02 0.133E+02 0.358E+01 0.219E-02 -.332E-02 0.770E-03 -.178E+02 0.335E+02 -.280E+02 0.397E+02 -.117E+02 0.410E+02 -.219E+02 -.218E+02 -.130E+02 0.340E-02 -.200E-03 -.244E-03 0.178E+02 0.335E+02 0.280E+02 -.397E+02 -.117E+02 -.410E+02 0.219E+02 -.218E+02 0.130E+02 -.340E-02 -.200E-03 0.244E-03 0.178E+02 -.335E+02 0.280E+02 -.397E+02 0.117E+02 -.410E+02 0.219E+02 0.218E+02 0.130E+02 -.340E-02 0.200E-03 0.244E-03 -.178E+02 -.335E+02 -.280E+02 0.397E+02 0.117E+02 0.410E+02 -.219E+02 0.218E+02 -.130E+02 0.340E-02 0.200E-03 -.244E-03 0.347E+02 -.485E-05 -.528E+02 -.631E+02 0.475E-08 0.298E+02 0.283E+02 -.185E-11 0.229E+02 0.264E-02 -.660E-09 -.379E-03 -.347E+02 0.485E-05 0.528E+02 0.631E+02 -.475E-08 -.298E+02 -.283E+02 0.185E-11 -.229E+02 -.264E-02 0.666E-09 0.379E-03 -.739E+02 -.368E-07 -.344E+02 0.819E+02 0.539E-06 0.357E+02 -.791E+01 0.966E-13 -.119E+01 0.104E-02 0.833E-08 0.305E-03 0.739E+02 0.368E-07 0.344E+02 -.819E+02 -.539E-06 -.357E+02 0.791E+01 -.966E-13 0.119E+01 -.104E-02 -.833E-08 -.305E-03 0.288E+02 -.344E-06 -.952E+02 -.325E+02 0.432E-06 0.103E+03 0.376E+01 0.616E-12 -.761E+01 0.276E-03 -.866E-08 0.632E-03 -.288E+02 0.344E-06 0.952E+02 0.325E+02 -.432E-06 -.103E+03 -.376E+01 -.616E-12 0.761E+01 -.276E-03 0.866E-08 -.632E-03 -.535E+02 -.103E-05 -.391E+02 0.603E+02 -.182E-06 0.420E+02 -.678E+01 0.232E-12 -.286E+01 0.785E-03 0.358E-08 -.122E-03 0.535E+02 0.103E-05 0.391E+02 -.603E+02 0.182E-06 -.420E+02 0.678E+01 -.232E-12 0.286E+01 -.785E-03 -.358E-08 0.122E-03 0.482E+02 -.247E-06 -.893E+02 -.534E+02 0.573E-07 0.960E+02 0.522E+01 0.538E-12 -.664E+01 0.376E-04 -.180E-08 -.283E-03 -.482E+02 0.247E-06 0.893E+02 0.534E+02 -.573E-07 -.960E+02 -.522E+01 -.538E-12 0.664E+01 -.376E-04 0.180E-08 0.283E-03 -.350E+02 0.279E+02 -.493E+02 0.393E+02 -.298E+02 0.545E+02 -.432E+01 0.195E+01 -.522E+01 -.149E-03 0.199E-03 -.178E-03 0.350E+02 0.279E+02 0.493E+02 -.393E+02 -.298E+02 -.545E+02 0.432E+01 0.195E+01 0.522E+01 0.149E-03 0.199E-03 0.178E-03 0.350E+02 -.279E+02 0.493E+02 -.393E+02 0.298E+02 -.545E+02 0.432E+01 -.195E+01 0.522E+01 0.149E-03 -.199E-03 0.178E-03 -.350E+02 -.279E+02 -.493E+02 0.393E+02 0.298E+02 0.545E+02 -.432E+01 -.195E+01 -.522E+01 -.149E-03 -.199E-03 -.178E-03 0.418E+02 0.647E+02 0.199E+02 -.460E+02 -.708E+02 -.218E+02 0.420E+01 0.607E+01 0.194E+01 0.376E-03 0.461E-03 -.207E-04 -.418E+02 0.647E+02 -.199E+02 0.460E+02 -.708E+02 0.218E+02 -.420E+01 0.607E+01 -.194E+01 -.376E-03 0.461E-03 0.207E-04 -.418E+02 -.647E+02 -.199E+02 0.460E+02 0.708E+02 0.218E+02 -.420E+01 -.607E+01 -.194E+01 -.376E-03 -.461E-03 0.207E-04 0.418E+02 -.647E+02 0.199E+02 -.460E+02 0.708E+02 -.218E+02 0.420E+01 -.607E+01 0.194E+01 0.376E-03 -.461E-03 -.207E-04 -.625E+02 -.183E+02 0.472E+02 0.694E+02 0.180E+02 -.508E+02 -.695E+01 0.416E+00 0.367E+01 0.564E-03 -.205E-03 0.137E-03 0.625E+02 -.183E+02 -.472E+02 -.694E+02 0.180E+02 0.508E+02 0.695E+01 0.416E+00 -.367E+01 -.564E-03 -.205E-03 -.137E-03 0.625E+02 0.183E+02 -.472E+02 -.694E+02 -.180E+02 0.508E+02 0.695E+01 -.416E+00 -.367E+01 -.564E-03 0.205E-03 -.137E-03 -.625E+02 0.183E+02 0.472E+02 0.694E+02 -.180E+02 -.508E+02 -.695E+01 -.416E+00 0.367E+01 0.564E-03 0.205E-03 0.137E-03 -.202E+02 -.456E+02 -.241E+02 0.216E+02 0.492E+02 0.310E+02 -.139E+01 -.354E+01 -.687E+01 0.365E-03 -.635E-04 0.520E-03 0.202E+02 -.456E+02 0.241E+02 -.216E+02 0.492E+02 -.310E+02 0.139E+01 -.354E+01 0.687E+01 -.365E-03 -.634E-04 -.520E-03 0.202E+02 0.456E+02 0.241E+02 -.216E+02 -.492E+02 -.310E+02 0.139E+01 0.354E+01 0.687E+01 -.365E-03 0.635E-04 -.520E-03 -.202E+02 0.456E+02 -.241E+02 0.216E+02 -.492E+02 0.310E+02 -.139E+01 0.354E+01 -.687E+01 0.365E-03 0.634E-04 0.520E-03 -.524E+02 0.281E+02 0.659E+02 0.580E+02 -.288E+02 -.721E+02 -.561E+01 0.678E+00 0.620E+01 0.323E-03 0.325E-03 0.200E-03 0.524E+02 0.281E+02 -.659E+02 -.580E+02 -.288E+02 0.721E+02 0.561E+01 0.678E+00 -.620E+01 -.323E-03 0.325E-03 -.200E-03 0.524E+02 -.281E+02 -.659E+02 -.580E+02 0.288E+02 0.721E+02 0.561E+01 -.678E+00 -.620E+01 -.323E-03 -.325E-03 -.200E-03 -.524E+02 -.281E+02 0.659E+02 0.580E+02 0.288E+02 -.721E+02 -.561E+01 -.678E+00 0.620E+01 0.323E-03 -.325E-03 0.200E-03 -.298E+02 0.495E+02 -.228E+02 0.324E+02 -.534E+02 0.292E+02 -.258E+01 0.394E+01 -.638E+01 0.346E-03 0.680E-03 -.519E-03 0.298E+02 0.495E+02 0.228E+02 -.324E+02 -.534E+02 -.292E+02 0.258E+01 0.394E+01 0.638E+01 -.346E-03 0.680E-03 0.519E-03 0.298E+02 -.495E+02 0.228E+02 -.324E+02 0.534E+02 -.292E+02 0.258E+01 -.394E+01 0.638E+01 -.346E-03 -.680E-03 0.519E-03 -.298E+02 -.495E+02 -.228E+02 0.324E+02 0.534E+02 0.292E+02 -.258E+01 -.394E+01 -.638E+01 0.346E-03 -.680E-03 -.519E-03 -.211E+01 0.803E+02 -.250E+01 0.274E+01 -.880E+02 0.185E+01 -.663E+00 0.769E+01 0.645E+00 0.498E-03 0.137E-03 -.121E-04 0.211E+01 0.803E+02 0.250E+01 -.274E+01 -.880E+02 -.185E+01 0.663E+00 0.769E+01 -.645E+00 -.498E-03 0.137E-03 0.121E-04 0.211E+01 -.803E+02 0.250E+01 -.274E+01 0.880E+02 -.185E+01 0.663E+00 -.769E+01 -.645E+00 -.498E-03 -.137E-03 0.121E-04 -.211E+01 -.803E+02 -.250E+01 0.274E+01 0.880E+02 0.185E+01 -.663E+00 -.769E+01 0.645E+00 0.498E-03 -.137E-03 -.121E-04 0.464E+02 -.118E+02 0.215E+02 -.533E+02 0.137E+02 -.253E+02 0.678E+01 -.188E+01 0.379E+01 0.564E-03 0.609E-04 -.586E-04 -.464E+02 -.118E+02 -.215E+02 0.533E+02 0.137E+02 0.253E+02 -.678E+01 -.188E+01 -.379E+01 -.564E-03 0.609E-04 0.586E-04 -.464E+02 0.118E+02 -.215E+02 0.533E+02 -.137E+02 0.253E+02 -.678E+01 0.188E+01 -.379E+01 -.564E-03 -.609E-04 0.586E-04 0.464E+02 0.118E+02 0.215E+02 -.533E+02 -.137E+02 -.253E+02 0.678E+01 0.188E+01 0.379E+01 0.564E-03 -.609E-04 -.586E-04 -.594E+02 -.890E-07 0.153E+02 0.665E+02 0.166E-06 -.178E+02 -.709E+01 -.198E-12 0.245E+01 0.740E-04 0.603E-09 -.716E-04 0.594E+02 0.890E-07 -.153E+02 -.665E+02 -.166E-06 0.178E+02 0.709E+01 0.198E-12 -.245E+01 -.740E-04 -.603E-09 0.716E-04 0.133E+02 -.105E-06 -.800E+02 -.137E+02 -.119E-07 0.882E+02 0.414E+00 0.659E-12 -.814E+01 0.493E-03 0.192E-08 -.316E-03 -.133E+02 0.105E-06 0.800E+02 0.137E+02 0.119E-07 -.882E+02 -.414E+00 -.659E-12 0.814E+01 -.493E-03 -.192E-08 0.316E-03 ----------------------------------------------------------------------------------------------- -.288E-10 0.546E-10 -.149E-09 0.123E-12 -.135E-12 -.114E-12 -.361E-14 -.866E-14 0.000E+00 -.215E-11 -.417E-10 -.454E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45101 -0.00000 3.87014 -0.009827 0.000000 -0.001814 5.52435 -0.00000 5.47440 0.009827 -0.000000 0.001814 2.91706 -0.00000 8.84776 0.003138 -0.000000 0.007784 16.05831 -0.00000 0.49678 -0.003138 0.000000 -0.007784 23.01347 4.92439 7.77832 -0.002174 -0.002881 0.002080 15.86792 4.92439 1.33498 0.002174 -0.002881 -0.002080 5.91491 3.07772 1.45060 0.002174 0.002881 -0.002080 13.06046 3.07772 7.89394 -0.002174 0.002881 0.002080 9.48768 -0.00000 4.67227 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.51118 4.00106 4.73009 -0.000000 -0.000000 0.000000 14.46419 4.00106 4.61446 -0.000000 -0.000000 0.000000 19.71053 4.01294 2.13590 -0.001974 -0.001268 -0.002512 19.17087 4.01294 6.97740 0.001974 -0.001268 0.002512 9.21785 3.98917 7.09302 0.001974 0.001268 0.002512 9.75751 3.98917 2.25152 -0.001974 0.001268 -0.002512 21.33999 5.26382 4.70041 -0.005563 -0.004009 0.000565 17.54141 5.26382 4.41289 0.005563 -0.004009 -0.000565 7.58839 2.73829 4.52851 0.005563 0.004009 -0.000565 11.38698 2.73829 4.81603 -0.005563 0.004009 0.000565 17.04632 2.75174 9.25923 0.004404 0.000910 -0.004574 21.83507 2.75174 -0.14593 -0.004404 0.000910 0.004574 11.88206 5.25037 -0.03031 -0.004404 -0.000910 0.004574 7.09331 5.25037 9.37485 0.004404 -0.000910 -0.004574 3.91734 -0.00000 2.53556 -0.008186 -0.000000 0.003720 15.05803 -0.00000 6.80899 0.008186 0.000000 -0.003720 2.22868 -0.00000 5.74125 -0.000674 -0.000000 0.010599 16.74669 -0.00000 3.60330 0.000674 0.000000 -0.010599 23.44695 6.20814 1.01612 -0.003910 0.003230 -0.000750 15.43445 6.20814 8.09718 0.003910 0.003230 0.000750 5.48143 1.79397 8.21280 0.003910 -0.003230 0.000750 13.49394 1.79397 1.13175 -0.003910 -0.003230 -0.000750 20.44458 3.86578 8.56034 -0.004613 0.011580 -0.009484 18.43682 3.86578 0.55296 0.004613 0.011580 0.009484 8.48380 4.13633 0.66858 0.004613 -0.011580 0.009484 10.49156 4.13633 8.67596 -0.004613 -0.011580 -0.009484 20.93765 4.15527 3.80701 0.000698 -0.000158 0.000491 17.94375 4.15527 5.30628 -0.000698 -0.000158 -0.000491 7.99073 3.84684 5.42191 -0.000698 0.000158 -0.000491 10.98463 3.84684 3.92264 0.000698 0.000158 0.000491 20.75314 5.07976 6.04212 0.004953 0.000678 0.002019 18.12826 5.07976 3.07118 -0.004953 0.000678 -0.002019 8.17525 2.92235 3.18680 -0.004953 -0.000678 -0.002019 10.80012 2.92235 6.15774 0.004953 -0.000678 0.002019 20.89715 6.57578 4.10790 0.005725 -0.000089 0.001546 17.98425 6.57578 5.00539 -0.005725 -0.000089 -0.001546 8.03124 1.42633 5.12102 -0.005725 0.000089 -0.001546 10.94413 1.42633 4.22353 0.005725 0.000089 0.001546 20.38178 1.45284 8.85298 -0.005211 -0.022963 -0.004038 18.49962 1.45284 0.26032 0.005211 -0.022963 0.004038 8.54660 6.54927 0.37594 0.005211 0.022963 0.004038 10.42876 6.54927 8.96860 -0.005211 0.022963 -0.004038 21.29912 2.95339 1.23043 -0.004396 0.000263 0.025591 17.58228 2.95339 7.88286 0.004396 0.000263 -0.025591 7.62926 5.04872 7.99849 0.004396 -0.000263 -0.025591 11.34610 5.04872 1.34606 -0.004396 -0.000263 0.025591 22.82685 5.33569 4.80981 -0.003885 0.001737 -0.002314 16.05455 5.33569 4.30349 0.003885 0.001737 0.002314 6.10153 2.66642 4.41911 0.003885 -0.001737 0.002314 12.87383 2.66642 4.92543 -0.003885 -0.001737 -0.002314 3.39824 2.68869 0.10293 0.022552 -0.003073 0.002740 15.57713 2.68869 9.24162 -0.022552 -0.003073 -0.002740 25.53014 5.31342 9.12599 -0.022552 0.003073 -0.002740 13.35126 5.31342 -0.01269 0.022552 0.003073 0.002740 0.76683 -0.00000 1.92615 -0.007979 0.000000 -0.000785 18.20854 -0.00000 7.41839 0.007979 -0.000000 0.000785 10.01350 -0.00000 6.63348 0.002937 -0.000000 0.002815 8.96187 -0.00000 2.71106 -0.002937 0.000000 -0.002815 3.63439 2.72163 6.09854 0.006505 -0.000349 0.006205 15.34098 2.72163 3.24600 -0.006505 -0.000349 -0.006205 25.29399 5.28048 3.13038 -0.006505 0.000349 -0.006205 13.58740 5.28048 5.98292 0.006505 0.000349 0.006205 20.44241 5.83254 1.46471 -0.000779 0.000458 0.002637 18.43898 5.83254 7.64859 0.000779 0.000458 -0.002637 8.48597 2.16957 7.76421 0.000779 -0.000458 -0.002637 10.48940 2.16957 1.58034 -0.000779 -0.000458 0.002637 19.82200 2.18547 6.22199 0.000289 -0.008180 -0.013044 19.05939 2.18547 2.89130 -0.000289 -0.008180 0.013044 9.10638 5.81664 3.00693 -0.000289 0.008180 0.013044 9.86899 5.81664 6.33762 0.000289 0.008180 -0.013044 3.61334 3.00214 3.17894 -0.004251 -0.002884 0.001932 15.36203 3.00214 6.16560 0.004251 -0.002884 -0.001932 25.31504 4.99997 6.04998 0.004251 0.002884 -0.001932 13.56635 4.99997 3.06332 -0.004251 0.002884 0.001932 12.27755 -0.00000 7.93029 0.006170 0.000000 -0.002820 6.69782 -0.00000 1.41426 -0.006170 -0.000000 0.002820 1.73713 -0.00000 2.08841 -0.002723 -0.000000 0.012022 17.23824 -0.00000 7.25613 0.002723 0.000000 -0.012022 0.34744 -0.00000 2.80236 -0.014364 -0.000000 0.009340 18.62793 -0.00000 6.54218 0.014364 0.000000 -0.009340 10.92818 -0.00000 7.03601 -0.000599 -0.000000 0.002281 8.04719 -0.00000 2.30854 0.000599 0.000000 -0.002281 9.41670 -0.00000 7.40015 0.002398 -0.000000 0.000977 9.55866 -0.00000 1.94439 -0.002398 0.000000 -0.000977 4.24514 2.42066 6.83887 0.003303 0.008886 0.003557 14.73023 2.42066 2.50567 -0.003303 0.008886 -0.003557 24.68325 5.58145 2.39005 -0.003303 -0.008886 -0.003557 14.19815 5.58145 6.72325 0.003303 -0.008886 0.003557 3.10195 1.91991 5.85663 0.003445 0.007425 0.009034 15.87341 1.91991 3.48791 -0.003445 0.007425 -0.009034 25.82643 6.08220 3.37229 -0.003445 -0.007425 -0.009034 13.05497 6.08220 5.74101 0.003445 -0.007425 0.009034 21.32633 5.78298 1.02497 -0.001091 0.000899 0.006577 17.55507 5.78298 8.08832 0.001091 0.000899 -0.006577 7.60205 2.21913 8.20395 0.001091 -0.000899 -0.006577 11.37331 2.21913 1.14060 -0.001091 -0.000899 0.006577 20.63904 6.27446 2.32685 -0.006243 -0.005453 0.004148 18.24235 6.27446 6.78645 0.006243 -0.005453 -0.004148 8.28934 1.72765 6.90207 0.006243 0.005453 -0.004148 10.68603 1.72765 2.44248 -0.006243 0.005453 0.004148 20.49046 2.10308 5.51745 0.005998 0.014555 -0.007293 18.39093 2.10308 3.59584 -0.005998 0.014555 0.007293 8.43792 5.89903 3.71147 -0.005998 -0.014555 0.007293 10.53745 5.89903 5.63308 0.005998 -0.014555 -0.007293 20.16725 1.69237 7.00522 0.006050 0.007613 -0.010119 18.71415 1.69237 2.10808 -0.006050 0.007613 0.010119 8.76113 6.30974 2.22370 -0.006050 -0.007613 0.010119 10.21423 6.30974 7.12084 0.006050 -0.007613 -0.010119 3.68939 2.01968 3.09092 0.003515 -0.000922 0.003715 15.28597 2.01968 6.25363 -0.003515 -0.000922 -0.003715 25.23899 5.98243 6.13800 -0.003515 0.000922 -0.003715 13.64241 5.98243 2.97529 0.003515 0.000922 0.003715 22.68021 3.22204 2.47759 -0.005027 -0.007731 0.000112 16.20119 3.22204 6.63570 0.005027 -0.007731 -0.000112 6.24817 4.78007 6.75133 0.005027 0.007731 -0.000112 12.72719 4.78007 2.59322 -0.005027 0.007731 0.000112 13.22484 -0.00000 7.63427 0.001378 0.000000 -0.007537 5.75053 -0.00000 1.71028 -0.001378 -0.000000 0.007537 12.25453 -0.00000 8.91104 0.001005 0.000000 -0.007511 6.72083 -0.00000 0.43351 -0.001005 -0.000000 0.007511 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7262845366 eV energy without entropy= -689.7262845366 energy(sigma->0) = -689.72628454 d Force = 0.4020436E-03[ 0.307E-03, 0.497E-03] d Energy = 0.3964726E-03 0.557E-05 d Force = 0.9086740E+00[ 0.909E+00, 0.909E+00] d Ewald = 0.1448386E+01-0.540E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000396 1 .order -0.000408 -0.000505 -0.000311 (g-gl).g = 0.135E-02 g.g = 0.139E-02 gl.gl = 0.113E-02 g(Force) = 0.135E-02 g(Stress)= 0.334E-04 ortho = 0.325E-04 gamma = 1.19489 trial = 0.35421 opt step = 0.92372 (harmonic = 0.92372) maximal distance =0.00170228 next E = -689.726547 (d E = -0.00066) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.1493126E-02 (-0.8585800E-02) number of electron 560.0000029 magnetization augmentation part 35.0911245 magnetization free energy = -0.677342531591E+03 energy without entropy= -0.677342531591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7568104E-04 (-0.2169246E-03) number of electron 560.0000029 magnetization augmentation part 35.0952279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0054 1.0054 free energy = -0.677342607272E+03 energy without entropy= -0.677342607272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3131536E-04 (-0.7744234E-05) number of electron 560.0000029 magnetization augmentation part 35.0955386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2799 1.2053 1.3546 free energy = -0.677342575956E+03 energy without entropy= -0.677342575956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.9155687E-05 (-0.3820342E-05) number of electron 560.0000029 magnetization augmentation part 35.0955386 magnetization free energy = -0.677342566801E+03 energy without entropy= -0.677342566801E+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 -35.5037 2 -35.5037 3 -35.1453 4 -35.1453 5 -35.0412 6 -35.0412 7 -35.0412 8 -35.0412 9 -39.0908 10 -39.1705 11 -39.0371 12 -39.0371 13 -39.0316 14 -39.0316 15 -39.0316 16 -39.0316 17 -95.1224 18 -95.1224 19 -95.1224 20 -95.1224 21 -94.8504 22 -94.8504 23 -94.8504 24 -94.8504 25 -93.8695 26 -93.8695 27 -93.3546 28 -93.3546 29 -93.2234 30 -93.2234 31 -93.2234 32 -93.2234 33 -74.4144 34 -74.4144 35 -74.4144 36 -74.4144 37 -74.6147 38 -74.6147 39 -74.6147 40 -74.6147 41 -74.6057 42 -74.6058 43 -74.6057 44 -74.6058 45 -74.8009 46 -74.8009 47 -74.8009 48 -74.8009 49 -74.5935 50 -74.5935 51 -74.5935 52 -74.5935 53 -74.5048 54 -74.5048 55 -74.5048 56 -74.5048 57 -74.7004 58 -74.7004 59 -74.7004 60 -74.7004 61 -74.1827 62 -74.1827 63 -74.1827 64 -74.1827 65 -75.1846 66 -75.1846 67 -74.8488 68 -74.8488 69 -75.0898 70 -75.0898 71 -75.0898 72 -75.0898 73 -74.8605 74 -74.8605 75 -74.8605 76 -74.8605 77 -75.2818 78 -75.2818 79 -75.2818 80 -75.2818 81 -75.1308 82 -75.1308 83 -75.1308 84 -75.1308 85 -75.0476 86 -75.0476 87 -38.6912 88 -38.6912 89 -39.0922 90 -39.0922 91 -38.0053 92 -38.0053 93 -38.9336 94 -38.9336 95 -38.2479 96 -38.2479 97 -38.2479 98 -38.2479 99 -38.5590 100 -38.5590 101 -38.5590 102 -38.5590 103 -38.2719 104 -38.2719 105 -38.2719 106 -38.2719 107 -38.4913 108 -38.4913 109 -38.4913 110 -38.4913 111 -39.0479 112 -39.0479 113 -39.0479 114 -39.0479 115 -38.7261 116 -38.7261 117 -38.7261 118 -38.7261 119 -38.6237 120 -38.6236 121 -38.6237 122 -38.6236 123 -38.4830 124 -38.4830 125 -38.4830 126 -38.4830 127 -38.5623 128 -38.5623 129 -38.7177 130 -38.7177 E-fermi : -0.2264 XC(G=0): -8.5459 alpha+bet : -7.7334 Fermi energy: -0.2263599380 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2207 2.00000 2 -28.2207 2.00000 3 -27.8793 2.00000 4 -27.8792 2.00000 5 -27.7708 2.00000 6 -27.7708 2.00000 7 -27.7647 2.00000 8 -27.7646 2.00000 9 -23.5483 2.00000 10 -23.5391 2.00000 11 -23.4836 2.00000 12 -23.4804 2.00000 13 -23.2645 2.00000 14 -23.2590 2.00000 15 -23.2040 2.00000 16 -23.1995 2.00000 17 -20.0633 2.00000 18 -20.0397 2.00000 19 -19.9949 2.00000 20 -19.9757 2.00000 21 -19.9183 2.00000 22 -19.8949 2.00000 23 -19.8930 2.00000 24 -19.8912 2.00000 25 -19.8211 2.00000 26 -19.8070 2.00000 27 -19.8057 2.00000 28 -19.8013 2.00000 29 -19.7034 2.00000 30 -19.6999 2.00000 31 -19.6791 2.00000 32 -19.6740 2.00000 33 -19.6673 2.00000 34 -19.6511 2.00000 35 -19.6447 2.00000 36 -19.6428 2.00000 37 -19.4039 2.00000 38 -19.3601 2.00000 39 -19.3524 2.00000 40 -19.3445 2.00000 41 -19.3115 2.00000 42 -19.3103 2.00000 43 -19.2935 2.00000 44 -19.2892 2.00000 45 -19.2699 2.00000 46 -19.2691 2.00000 47 -19.2165 2.00000 48 -19.2129 2.00000 49 -19.1938 2.00000 50 -19.1503 2.00000 51 -19.1027 2.00000 52 -19.0834 2.00000 53 -19.0791 2.00000 54 -19.0693 2.00000 55 -19.0210 2.00000 56 -19.0187 2.00000 57 -19.0181 2.00000 58 -19.0056 2.00000 59 -18.9727 2.00000 60 -18.9477 2.00000 61 -18.9130 2.00000 62 -18.8847 2.00000 63 -13.5244 2.00000 64 -13.5230 2.00000 65 -12.9802 2.00000 66 -12.9739 2.00000 67 -12.9326 2.00000 68 -12.9294 2.00000 69 -12.8402 2.00000 70 -12.8370 2.00000 71 -11.7242 2.00000 72 -11.7242 2.00000 73 -11.7214 2.00000 74 -11.7196 2.00000 75 -11.6939 2.00000 76 -11.6938 2.00000 77 -11.4127 2.00000 78 -11.4095 2.00000 79 -11.3824 2.00000 80 -11.3789 2.00000 81 -11.3725 2.00000 82 -11.3723 2.00000 83 -11.3468 2.00000 84 -11.3399 2.00000 85 -11.3164 2.00000 86 -11.3118 2.00000 87 -11.2865 2.00000 88 -11.2828 2.00000 89 -11.2603 2.00000 90 -11.2568 2.00000 91 -11.2560 2.00000 92 -11.2553 2.00000 93 -11.2441 2.00000 94 -11.2428 2.00000 95 -9.5924 2.00000 96 -9.4218 2.00000 97 -9.3889 2.00000 98 -9.2408 2.00000 99 -9.2184 2.00000 100 -9.0032 2.00000 101 -8.9935 2.00000 102 -8.8413 2.00000 103 -8.1060 2.00000 104 -7.9788 2.00000 105 -7.8926 2.00000 106 -7.8515 2.00000 107 -7.8354 2.00000 108 -7.8176 2.00000 109 -7.7663 2.00000 110 -7.7589 2.00000 111 -7.7278 2.00000 112 -7.6486 2.00000 113 -7.6396 2.00000 114 -7.6169 2.00000 115 -7.5872 2.00000 116 -7.5613 2.00000 117 -7.5429 2.00000 118 -7.5129 2.00000 119 -7.4697 2.00000 120 -7.4633 2.00000 121 -7.4057 2.00000 122 -7.3273 2.00000 123 -7.3175 2.00000 124 -7.2011 2.00000 125 -7.1270 2.00000 126 -7.1175 2.00000 127 -7.0892 2.00000 128 -7.0211 2.00000 129 -6.9122 2.00000 130 -6.8775 2.00000 131 -6.7804 2.00000 132 -6.7702 2.00000 133 -6.7330 2.00000 134 -6.7200 2.00000 135 -6.6741 2.00000 136 -6.6270 2.00000 137 -6.5295 2.00000 138 -6.5141 2.00000 139 -6.5033 2.00000 140 -6.3883 2.00000 141 -6.3755 2.00000 142 -6.3645 2.00000 143 -6.2388 2.00000 144 -6.2311 2.00000 145 -6.0870 2.00000 146 -6.0852 2.00000 147 -5.8967 2.00000 148 -5.8573 2.00000 149 -5.4943 2.00000 150 -5.4588 2.00000 151 -5.3110 2.00000 152 -5.2884 2.00000 153 -5.0930 2.00000 154 -5.0455 2.00000 155 -5.0316 2.00000 156 -4.9773 2.00000 157 -4.9688 2.00000 158 -4.8134 2.00000 159 -4.7110 2.00000 160 -4.6918 2.00000 161 -4.6848 2.00000 162 -4.5804 2.00000 163 -4.5674 2.00000 164 -4.5202 2.00000 165 -4.4766 2.00000 166 -4.4492 2.00000 167 -4.2924 2.00000 168 -4.2778 2.00000 169 -3.9290 2.00000 170 -3.8513 2.00000 171 -3.8232 2.00000 172 -3.7793 2.00000 173 -3.7520 2.00000 174 -3.7283 2.00000 175 -3.6482 2.00000 176 -3.6165 2.00000 177 -3.6016 2.00000 178 -3.5788 2.00000 179 -3.5392 2.00000 180 -3.4871 2.00000 181 -3.4002 2.00000 182 -3.3990 2.00000 183 -3.3946 2.00000 184 -3.3724 2.00000 185 -3.3302 2.00000 186 -3.3164 2.00000 187 -3.2887 2.00000 188 -3.2582 2.00000 189 -3.2572 2.00000 190 -3.2330 2.00000 191 -3.1711 2.00000 192 -3.1280 2.00000 193 -3.1050 2.00000 194 -3.0822 2.00000 195 -3.0514 2.00000 196 -2.9769 2.00000 197 -2.9759 2.00000 198 -2.9565 2.00000 199 -2.9424 2.00000 200 -2.8899 2.00000 201 -2.8739 2.00000 202 -2.7990 2.00000 203 -2.7429 2.00000 204 -2.7327 2.00000 205 -2.7228 2.00000 206 -2.6946 2.00000 207 -2.6737 2.00000 208 -2.6552 2.00000 209 -2.5462 2.00000 210 -2.5294 2.00000 211 -2.4338 2.00000 212 -2.4041 2.00000 213 -2.3879 2.00000 214 -2.3863 2.00000 215 -2.3119 2.00000 216 -2.3043 2.00000 217 -2.2900 2.00000 218 -2.2393 2.00000 219 -2.2059 2.00000 220 -2.1421 2.00000 221 -2.0813 2.00000 222 -2.0784 2.00000 223 -2.0579 2.00000 224 -1.9378 2.00000 225 -1.9328 2.00000 226 -1.9185 2.00000 227 -1.9084 2.00000 228 -1.8869 2.00000 229 -1.6949 2.00000 230 -1.6910 2.00000 231 -1.6731 2.00000 232 -1.6625 2.00000 233 -1.6275 2.00000 234 -1.6236 2.00000 235 -1.5427 2.00000 236 -1.5159 2.00000 237 -1.4241 2.00000 238 -1.4206 2.00000 239 -1.4015 2.00000 240 -1.3437 2.00000 241 -1.3110 2.00000 242 -1.3094 2.00000 243 -1.3048 2.00000 244 -1.2999 2.00000 245 -1.2764 2.00000 246 -1.2298 2.00000 247 -1.2232 2.00000 248 -1.2032 2.00000 249 -1.1986 2.00000 250 -1.1643 2.00000 251 -1.1406 2.00000 252 -1.1127 2.00000 253 -1.1062 2.00000 254 -1.0778 2.00000 255 -1.0751 2.00000 256 -1.0638 2.00000 257 -1.0412 2.00000 258 -1.0351 2.00000 259 -1.0281 2.00000 260 -1.0165 2.00000 261 -0.9886 2.00000 262 -0.9820 2.00000 263 -0.9732 2.00000 264 -0.9724 2.00000 265 -0.9711 2.00000 266 -0.9596 2.00000 267 -0.9019 2.00000 268 -0.8892 2.00000 269 -0.8682 2.00000 270 -0.8533 2.00000 271 -0.8109 2.00000 272 -0.8063 2.00000 273 -0.8033 2.00000 274 -0.7877 2.00000 275 -0.7109 2.00000 276 -0.7060 2.00000 277 -0.6988 2.00000 278 -0.6874 2.00000 279 -0.4912 2.00000 280 -0.4810 2.00000 281 4.4753 0.00000 282 5.6130 0.00000 283 5.7901 0.00000 284 6.1178 0.00000 285 6.2220 0.00000 286 6.3812 0.00000 287 6.4459 0.00000 288 6.4933 0.00000 289 6.6376 0.00000 290 6.7363 0.00000 291 6.8335 0.00000 292 6.9332 0.00000 293 6.9805 0.00000 294 7.0222 0.00000 295 7.1600 0.00000 296 7.1625 0.00000 297 7.1654 0.00000 298 7.2676 0.00000 299 7.3770 0.00000 300 7.4725 0.00000 301 7.4966 0.00000 302 7.5173 0.00000 303 7.5866 0.00000 304 7.5972 0.00000 305 7.6004 0.00000 306 7.6048 0.00000 307 7.6341 0.00000 308 7.7378 0.00000 309 7.7492 0.00000 310 7.8018 0.00000 311 7.8290 0.00000 312 7.8405 0.00000 313 7.8738 0.00000 314 7.9523 0.00000 315 7.9568 0.00000 316 7.9707 0.00000 317 7.9941 0.00000 318 8.0009 0.00000 319 8.0357 0.00000 320 8.0682 0.00000 321 8.0875 0.00000 322 8.1055 0.00000 323 8.1502 0.00000 324 8.2223 0.00000 325 8.2644 0.00000 326 8.2710 0.00000 327 8.2797 0.00000 328 8.3207 0.00000 329 8.3828 0.00000 330 8.4240 0.00000 331 8.4591 0.00000 332 8.4991 0.00000 333 8.5176 0.00000 334 8.5251 0.00000 335 8.5272 0.00000 336 8.5664 0.00000 337 8.6075 0.00000 338 8.6209 0.00000 339 8.7079 0.00000 340 8.7201 0.00000 341 8.7504 0.00000 342 8.7664 0.00000 343 8.7833 0.00000 344 8.8054 0.00000 345 8.8103 0.00000 346 8.8652 0.00000 347 8.8980 0.00000 348 8.9360 0.00000 349 8.9548 0.00000 350 9.0396 0.00000 351 9.0512 0.00000 352 9.0825 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2207 2.00000 2 -28.2207 2.00000 3 -27.8793 2.00000 4 -27.8793 2.00000 5 -27.7708 2.00000 6 -27.7708 2.00000 7 -27.7646 2.00000 8 -27.7646 2.00000 9 -23.5475 2.00000 10 -23.5399 2.00000 11 -23.4843 2.00000 12 -23.4796 2.00000 13 -23.2650 2.00000 14 -23.2585 2.00000 15 -23.2035 2.00000 16 -23.2000 2.00000 17 -20.0631 2.00000 18 -20.0391 2.00000 19 -19.9952 2.00000 20 -19.9770 2.00000 21 -19.9137 2.00000 22 -19.8992 2.00000 23 -19.8935 2.00000 24 -19.8891 2.00000 25 -19.8223 2.00000 26 -19.8081 2.00000 27 -19.8045 2.00000 28 -19.8017 2.00000 29 -19.7019 2.00000 30 -19.7011 2.00000 31 -19.6826 2.00000 32 -19.6712 2.00000 33 -19.6650 2.00000 34 -19.6521 2.00000 35 -19.6469 2.00000 36 -19.6409 2.00000 37 -19.4017 2.00000 38 -19.3622 2.00000 39 -19.3526 2.00000 40 -19.3461 2.00000 41 -19.3157 2.00000 42 -19.3063 2.00000 43 -19.2921 2.00000 44 -19.2911 2.00000 45 -19.2693 2.00000 46 -19.2676 2.00000 47 -19.2228 2.00000 48 -19.2093 2.00000 49 -19.1859 2.00000 50 -19.1559 2.00000 51 -19.1015 2.00000 52 -19.0835 2.00000 53 -19.0789 2.00000 54 -19.0704 2.00000 55 -19.0208 2.00000 56 -19.0191 2.00000 57 -19.0182 2.00000 58 -19.0048 2.00000 59 -18.9728 2.00000 60 -18.9476 2.00000 61 -18.9130 2.00000 62 -18.8849 2.00000 63 -13.5237 2.00000 64 -13.5236 2.00000 65 -12.9775 2.00000 66 -12.9769 2.00000 67 -12.9312 2.00000 68 -12.9308 2.00000 69 -12.8386 2.00000 70 -12.8383 2.00000 71 -11.7245 2.00000 72 -11.7241 2.00000 73 -11.7208 2.00000 74 -11.7202 2.00000 75 -11.6939 2.00000 76 -11.6938 2.00000 77 -11.4113 2.00000 78 -11.4111 2.00000 79 -11.3818 2.00000 80 -11.3815 2.00000 81 -11.3716 2.00000 82 -11.3712 2.00000 83 -11.3437 2.00000 84 -11.3437 2.00000 85 -11.3139 2.00000 86 -11.3138 2.00000 87 -11.2847 2.00000 88 -11.2846 2.00000 89 -11.2591 2.00000 90 -11.2587 2.00000 91 -11.2556 2.00000 92 -11.2554 2.00000 93 -11.2434 2.00000 94 -11.2434 2.00000 95 -9.5803 2.00000 96 -9.4550 2.00000 97 -9.3734 2.00000 98 -9.2553 2.00000 99 -9.1737 2.00000 100 -9.0568 2.00000 101 -8.9587 2.00000 102 -8.8489 2.00000 103 -8.0970 2.00000 104 -7.9802 2.00000 105 -7.9325 2.00000 106 -7.8360 2.00000 107 -7.8210 2.00000 108 -7.8110 2.00000 109 -7.7651 2.00000 110 -7.7647 2.00000 111 -7.7024 2.00000 112 -7.6998 2.00000 113 -7.5953 2.00000 114 -7.5930 2.00000 115 -7.5862 2.00000 116 -7.5765 2.00000 117 -7.5394 2.00000 118 -7.5341 2.00000 119 -7.4693 2.00000 120 -7.4611 2.00000 121 -7.3936 2.00000 122 -7.3433 2.00000 123 -7.2761 2.00000 124 -7.2150 2.00000 125 -7.1605 2.00000 126 -7.1209 2.00000 127 -7.0925 2.00000 128 -7.0813 2.00000 129 -6.8614 2.00000 130 -6.8480 2.00000 131 -6.8109 2.00000 132 -6.7689 2.00000 133 -6.7227 2.00000 134 -6.6794 2.00000 135 -6.6771 2.00000 136 -6.6270 2.00000 137 -6.5668 2.00000 138 -6.5323 2.00000 139 -6.4807 2.00000 140 -6.3921 2.00000 141 -6.3743 2.00000 142 -6.3660 2.00000 143 -6.2349 2.00000 144 -6.2327 2.00000 145 -6.0937 2.00000 146 -6.0764 2.00000 147 -5.8884 2.00000 148 -5.8660 2.00000 149 -5.4829 2.00000 150 -5.4669 2.00000 151 -5.3302 2.00000 152 -5.2848 2.00000 153 -5.0743 2.00000 154 -5.0569 2.00000 155 -5.0328 2.00000 156 -4.9816 2.00000 157 -4.9013 2.00000 158 -4.8698 2.00000 159 -4.7139 2.00000 160 -4.7099 2.00000 161 -4.6182 2.00000 162 -4.5957 2.00000 163 -4.5603 2.00000 164 -4.5418 2.00000 165 -4.4757 2.00000 166 -4.4665 2.00000 167 -4.3003 2.00000 168 -4.2743 2.00000 169 -3.9394 2.00000 170 -3.8657 2.00000 171 -3.8027 2.00000 172 -3.7772 2.00000 173 -3.7482 2.00000 174 -3.7194 2.00000 175 -3.6694 2.00000 176 -3.6454 2.00000 177 -3.5802 2.00000 178 -3.5720 2.00000 179 -3.5369 2.00000 180 -3.5109 2.00000 181 -3.4041 2.00000 182 -3.3954 2.00000 183 -3.3755 2.00000 184 -3.3580 2.00000 185 -3.3139 2.00000 186 -3.3091 2.00000 187 -3.2950 2.00000 188 -3.2856 2.00000 189 -3.2459 2.00000 190 -3.2301 2.00000 191 -3.1810 2.00000 192 -3.1046 2.00000 193 -3.0988 2.00000 194 -3.0689 2.00000 195 -3.0493 2.00000 196 -3.0206 2.00000 197 -3.0106 2.00000 198 -2.9721 2.00000 199 -2.9208 2.00000 200 -2.8686 2.00000 201 -2.8342 2.00000 202 -2.8208 2.00000 203 -2.7302 2.00000 204 -2.7298 2.00000 205 -2.7108 2.00000 206 -2.7003 2.00000 207 -2.6745 2.00000 208 -2.6600 2.00000 209 -2.5556 2.00000 210 -2.5233 2.00000 211 -2.4267 2.00000 212 -2.4236 2.00000 213 -2.3695 2.00000 214 -2.3629 2.00000 215 -2.3216 2.00000 216 -2.3027 2.00000 217 -2.2935 2.00000 218 -2.2647 2.00000 219 -2.2238 2.00000 220 -2.1190 2.00000 221 -2.0988 2.00000 222 -2.0665 2.00000 223 -2.0447 2.00000 224 -1.9423 2.00000 225 -1.9388 2.00000 226 -1.9204 2.00000 227 -1.9098 2.00000 228 -1.8960 2.00000 229 -1.6940 2.00000 230 -1.6915 2.00000 231 -1.6620 2.00000 232 -1.6531 2.00000 233 -1.6424 2.00000 234 -1.5940 2.00000 235 -1.5352 2.00000 236 -1.5339 2.00000 237 -1.4381 2.00000 238 -1.4201 2.00000 239 -1.3978 2.00000 240 -1.3383 2.00000 241 -1.3360 2.00000 242 -1.3095 2.00000 243 -1.2857 2.00000 244 -1.2821 2.00000 245 -1.2737 2.00000 246 -1.2444 2.00000 247 -1.2298 2.00000 248 -1.2144 2.00000 249 -1.1873 2.00000 250 -1.1583 2.00000 251 -1.1468 2.00000 252 -1.1184 2.00000 253 -1.1091 2.00000 254 -1.1067 2.00000 255 -1.0696 2.00000 256 -1.0650 2.00000 257 -1.0509 2.00000 258 -1.0270 2.00000 259 -1.0257 2.00000 260 -1.0008 2.00000 261 -1.0004 2.00000 262 -0.9765 2.00000 263 -0.9635 2.00000 264 -0.9625 2.00000 265 -0.9425 2.00000 266 -0.9268 2.00000 267 -0.9178 2.00000 268 -0.9073 2.00000 269 -0.8768 2.00000 270 -0.8661 2.00000 271 -0.8406 2.00000 272 -0.8086 2.00000 273 -0.8045 2.00000 274 -0.7823 2.00000 275 -0.7265 2.00000 276 -0.7035 2.00000 277 -0.6933 2.00000 278 -0.6543 2.00000 279 -0.5000 2.00000 280 -0.4894 2.00000 281 4.8297 0.00000 282 4.9861 0.00000 283 5.9057 0.00000 284 5.9802 0.00000 285 6.2689 0.00000 286 6.4386 0.00000 287 6.4588 0.00000 288 6.5366 0.00000 289 6.6976 0.00000 290 6.7990 0.00000 291 6.9413 0.00000 292 7.0148 0.00000 293 7.0738 0.00000 294 7.0818 0.00000 295 7.0915 0.00000 296 7.1984 0.00000 297 7.2268 0.00000 298 7.3389 0.00000 299 7.3570 0.00000 300 7.3695 0.00000 301 7.4357 0.00000 302 7.4427 0.00000 303 7.5385 0.00000 304 7.5868 0.00000 305 7.6167 0.00000 306 7.6592 0.00000 307 7.6942 0.00000 308 7.7051 0.00000 309 7.7155 0.00000 310 7.7661 0.00000 311 7.7794 0.00000 312 7.8189 0.00000 313 7.8494 0.00000 314 7.8723 0.00000 315 7.9067 0.00000 316 7.9439 0.00000 317 7.9644 0.00000 318 8.0165 0.00000 319 8.0397 0.00000 320 8.0734 0.00000 321 8.1046 0.00000 322 8.1623 0.00000 323 8.1628 0.00000 324 8.2136 0.00000 325 8.2678 0.00000 326 8.2755 0.00000 327 8.3066 0.00000 328 8.3101 0.00000 329 8.3754 0.00000 330 8.3805 0.00000 331 8.3912 0.00000 332 8.4400 0.00000 333 8.4759 0.00000 334 8.5157 0.00000 335 8.5688 0.00000 336 8.5977 0.00000 337 8.6019 0.00000 338 8.6472 0.00000 339 8.6949 0.00000 340 8.7425 0.00000 341 8.7613 0.00000 342 8.7641 0.00000 343 8.7856 0.00000 344 8.8050 0.00000 345 8.8181 0.00000 346 8.8649 0.00000 347 8.9275 0.00000 348 8.9704 0.00000 349 8.9716 0.00000 350 9.0076 0.00000 351 9.0330 0.00000 352 9.0593 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2207 2.00000 2 -28.2207 2.00000 3 -27.8793 2.00000 4 -27.8792 2.00000 5 -27.7708 2.00000 6 -27.7708 2.00000 7 -27.7647 2.00000 8 -27.7646 2.00000 9 -23.5468 2.00000 10 -23.5407 2.00000 11 -23.4852 2.00000 12 -23.4788 2.00000 13 -23.2654 2.00000 14 -23.2581 2.00000 15 -23.2031 2.00000 16 -23.2004 2.00000 17 -20.0634 2.00000 18 -20.0394 2.00000 19 -19.9948 2.00000 20 -19.9757 2.00000 21 -19.9084 2.00000 22 -19.8994 2.00000 23 -19.8985 2.00000 24 -19.8906 2.00000 25 -19.8242 2.00000 26 -19.8071 2.00000 27 -19.8035 2.00000 28 -19.8021 2.00000 29 -19.7026 2.00000 30 -19.6999 2.00000 31 -19.6848 2.00000 32 -19.6658 2.00000 33 -19.6657 2.00000 34 -19.6561 2.00000 35 -19.6473 2.00000 36 -19.6390 2.00000 37 -19.3993 2.00000 38 -19.3639 2.00000 39 -19.3528 2.00000 40 -19.3474 2.00000 41 -19.3204 2.00000 42 -19.3023 2.00000 43 -19.2939 2.00000 44 -19.2891 2.00000 45 -19.2696 2.00000 46 -19.2662 2.00000 47 -19.2284 2.00000 48 -19.2013 2.00000 49 -19.1816 2.00000 50 -19.1622 2.00000 51 -19.1027 2.00000 52 -19.0835 2.00000 53 -19.0784 2.00000 54 -19.0699 2.00000 55 -19.0205 2.00000 56 -19.0199 2.00000 57 -19.0184 2.00000 58 -19.0039 2.00000 59 -18.9729 2.00000 60 -18.9474 2.00000 61 -18.9130 2.00000 62 -18.8851 2.00000 63 -13.5243 2.00000 64 -13.5230 2.00000 65 -12.9801 2.00000 66 -12.9743 2.00000 67 -12.9321 2.00000 68 -12.9296 2.00000 69 -12.8405 2.00000 70 -12.8365 2.00000 71 -11.7247 2.00000 72 -11.7239 2.00000 73 -11.7207 2.00000 74 -11.7203 2.00000 75 -11.6940 2.00000 76 -11.6937 2.00000 77 -11.4126 2.00000 78 -11.4096 2.00000 79 -11.3820 2.00000 80 -11.3796 2.00000 81 -11.3731 2.00000 82 -11.3720 2.00000 83 -11.3472 2.00000 84 -11.3394 2.00000 85 -11.3161 2.00000 86 -11.3126 2.00000 87 -11.2868 2.00000 88 -11.2826 2.00000 89 -11.2607 2.00000 90 -11.2562 2.00000 91 -11.2560 2.00000 92 -11.2556 2.00000 93 -11.2441 2.00000 94 -11.2429 2.00000 95 -9.5925 2.00000 96 -9.4157 2.00000 97 -9.3799 2.00000 98 -9.2334 2.00000 99 -9.2168 2.00000 100 -9.0370 2.00000 101 -9.0242 2.00000 102 -8.7970 2.00000 103 -8.0991 2.00000 104 -7.9865 2.00000 105 -7.9091 2.00000 106 -7.8648 2.00000 107 -7.8267 2.00000 108 -7.8099 2.00000 109 -7.7788 2.00000 110 -7.7624 2.00000 111 -7.7232 2.00000 112 -7.6293 2.00000 113 -7.6127 2.00000 114 -7.6081 2.00000 115 -7.5884 2.00000 116 -7.5658 2.00000 117 -7.5358 2.00000 118 -7.5211 2.00000 119 -7.4673 2.00000 120 -7.4448 2.00000 121 -7.3905 2.00000 122 -7.3712 2.00000 123 -7.3240 2.00000 124 -7.2199 2.00000 125 -7.1186 2.00000 126 -7.1173 2.00000 127 -7.0943 2.00000 128 -7.0296 2.00000 129 -6.9488 2.00000 130 -6.8865 2.00000 131 -6.7453 2.00000 132 -6.7425 2.00000 133 -6.7336 2.00000 134 -6.6895 2.00000 135 -6.6499 2.00000 136 -6.6443 2.00000 137 -6.5738 2.00000 138 -6.5415 2.00000 139 -6.4861 2.00000 140 -6.3831 2.00000 141 -6.3747 2.00000 142 -6.3593 2.00000 143 -6.2431 2.00000 144 -6.2274 2.00000 145 -6.1033 2.00000 146 -6.0645 2.00000 147 -5.8803 2.00000 148 -5.8750 2.00000 149 -5.5151 2.00000 150 -5.4166 2.00000 151 -5.3506 2.00000 152 -5.2814 2.00000 153 -5.0904 2.00000 154 -5.0696 2.00000 155 -4.9889 2.00000 156 -4.9888 2.00000 157 -4.9265 2.00000 158 -4.8236 2.00000 159 -4.7565 2.00000 160 -4.7039 2.00000 161 -4.6331 2.00000 162 -4.5806 2.00000 163 -4.5643 2.00000 164 -4.5136 2.00000 165 -4.4884 2.00000 166 -4.4750 2.00000 167 -4.3052 2.00000 168 -4.2716 2.00000 169 -3.9556 2.00000 170 -3.8441 2.00000 171 -3.8235 2.00000 172 -3.7771 2.00000 173 -3.7416 2.00000 174 -3.7352 2.00000 175 -3.6354 2.00000 176 -3.6209 2.00000 177 -3.6142 2.00000 178 -3.5533 2.00000 179 -3.5366 2.00000 180 -3.5248 2.00000 181 -3.4331 2.00000 182 -3.3913 2.00000 183 -3.3747 2.00000 184 -3.3578 2.00000 185 -3.3277 2.00000 186 -3.3023 2.00000 187 -3.2894 2.00000 188 -3.2721 2.00000 189 -3.2384 2.00000 190 -3.2261 2.00000 191 -3.1793 2.00000 192 -3.1388 2.00000 193 -3.1067 2.00000 194 -3.0694 2.00000 195 -3.0296 2.00000 196 -3.0082 2.00000 197 -2.9986 2.00000 198 -2.9486 2.00000 199 -2.9285 2.00000 200 -2.8650 2.00000 201 -2.8457 2.00000 202 -2.7963 2.00000 203 -2.7354 2.00000 204 -2.7306 2.00000 205 -2.7263 2.00000 206 -2.6964 2.00000 207 -2.6924 2.00000 208 -2.6455 2.00000 209 -2.5675 2.00000 210 -2.5158 2.00000 211 -2.4519 2.00000 212 -2.4057 2.00000 213 -2.3554 2.00000 214 -2.3551 2.00000 215 -2.3493 2.00000 216 -2.3009 2.00000 217 -2.2981 2.00000 218 -2.2250 2.00000 219 -2.1954 2.00000 220 -2.1588 2.00000 221 -2.0774 2.00000 222 -2.0714 2.00000 223 -2.0621 2.00000 224 -1.9481 2.00000 225 -1.9455 2.00000 226 -1.9350 2.00000 227 -1.9146 2.00000 228 -1.8882 2.00000 229 -1.6916 2.00000 230 -1.6834 2.00000 231 -1.6578 2.00000 232 -1.6552 2.00000 233 -1.6479 2.00000 234 -1.5920 2.00000 235 -1.5387 2.00000 236 -1.5277 2.00000 237 -1.4312 2.00000 238 -1.4160 2.00000 239 -1.4116 2.00000 240 -1.3627 2.00000 241 -1.3436 2.00000 242 -1.2990 2.00000 243 -1.2964 2.00000 244 -1.2903 2.00000 245 -1.2645 2.00000 246 -1.2603 2.00000 247 -1.2072 2.00000 248 -1.1921 2.00000 249 -1.1813 2.00000 250 -1.1600 2.00000 251 -1.1522 2.00000 252 -1.1189 2.00000 253 -1.1156 2.00000 254 -1.0992 2.00000 255 -1.0640 2.00000 256 -1.0475 2.00000 257 -1.0439 2.00000 258 -1.0387 2.00000 259 -1.0363 2.00000 260 -1.0224 2.00000 261 -1.0057 2.00000 262 -0.9999 2.00000 263 -0.9645 2.00000 264 -0.9448 2.00000 265 -0.9312 2.00000 266 -0.9305 2.00000 267 -0.9234 2.00000 268 -0.8869 2.00000 269 -0.8632 2.00000 270 -0.8571 2.00000 271 -0.8430 2.00000 272 -0.8348 2.00000 273 -0.8039 2.00000 274 -0.7844 2.00000 275 -0.7234 2.00000 276 -0.7104 2.00000 277 -0.6914 2.00000 278 -0.6599 2.00000 279 -0.4967 2.00000 280 -0.4833 2.00000 281 5.0228 0.00000 282 5.1815 0.00000 283 5.2606 0.00000 284 5.7980 0.00000 285 6.3797 0.00000 286 6.4314 0.00000 287 6.6482 0.00000 288 6.7138 0.00000 289 6.8120 0.00000 290 6.8806 0.00000 291 6.9085 0.00000 292 6.9570 0.00000 293 7.0751 0.00000 294 7.1608 0.00000 295 7.1741 0.00000 296 7.1863 0.00000 297 7.2116 0.00000 298 7.2429 0.00000 299 7.2879 0.00000 300 7.3337 0.00000 301 7.4009 0.00000 302 7.5455 0.00000 303 7.5493 0.00000 304 7.6023 0.00000 305 7.6395 0.00000 306 7.6671 0.00000 307 7.7063 0.00000 308 7.7230 0.00000 309 7.7354 0.00000 310 7.7381 0.00000 311 7.8124 0.00000 312 7.8195 0.00000 313 7.8302 0.00000 314 7.8765 0.00000 315 7.8804 0.00000 316 7.9317 0.00000 317 7.9420 0.00000 318 7.9539 0.00000 319 7.9555 0.00000 320 8.0599 0.00000 321 8.0788 0.00000 322 8.1193 0.00000 323 8.2236 0.00000 324 8.2435 0.00000 325 8.2528 0.00000 326 8.2867 0.00000 327 8.3009 0.00000 328 8.3039 0.00000 329 8.3949 0.00000 330 8.4394 0.00000 331 8.4396 0.00000 332 8.4829 0.00000 333 8.5024 0.00000 334 8.5455 0.00000 335 8.5589 0.00000 336 8.5591 0.00000 337 8.5900 0.00000 338 8.6040 0.00000 339 8.6568 0.00000 340 8.6572 0.00000 341 8.6964 0.00000 342 8.7071 0.00000 343 8.7382 0.00000 344 8.8340 0.00000 345 8.8451 0.00000 346 8.8560 0.00000 347 8.8651 0.00000 348 8.9130 0.00000 349 8.9338 0.00000 350 9.0038 0.00000 351 9.0137 0.00000 352 9.0515 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2207 2.00000 2 -28.2207 2.00000 3 -27.8793 2.00000 4 -27.8792 2.00000 5 -27.7708 2.00000 6 -27.7707 2.00000 7 -27.7647 2.00000 8 -27.7646 2.00000 9 -23.5480 2.00000 10 -23.5389 2.00000 11 -23.4834 2.00000 12 -23.4803 2.00000 13 -23.2649 2.00000 14 -23.2593 2.00000 15 -23.2041 2.00000 16 -23.1997 2.00000 17 -20.0686 2.00000 18 -20.0361 2.00000 19 -20.0113 2.00000 20 -19.9598 2.00000 21 -19.9132 2.00000 22 -19.8975 2.00000 23 -19.8934 2.00000 24 -19.8884 2.00000 25 -19.8209 2.00000 26 -19.8095 2.00000 27 -19.8027 2.00000 28 -19.7993 2.00000 29 -19.7028 2.00000 30 -19.6996 2.00000 31 -19.6854 2.00000 32 -19.6846 2.00000 33 -19.6652 2.00000 34 -19.6510 2.00000 35 -19.6466 2.00000 36 -19.6313 2.00000 37 -19.3984 2.00000 38 -19.3592 2.00000 39 -19.3543 2.00000 40 -19.3441 2.00000 41 -19.3118 2.00000 42 -19.3106 2.00000 43 -19.2937 2.00000 44 -19.2899 2.00000 45 -19.2679 2.00000 46 -19.2635 2.00000 47 -19.2176 2.00000 48 -19.2102 2.00000 49 -19.1974 2.00000 50 -19.1537 2.00000 51 -19.1005 2.00000 52 -19.0866 2.00000 53 -19.0807 2.00000 54 -19.0700 2.00000 55 -19.0222 2.00000 56 -19.0216 2.00000 57 -19.0187 2.00000 58 -19.0054 2.00000 59 -18.9721 2.00000 60 -18.9470 2.00000 61 -18.9132 2.00000 62 -18.8851 2.00000 63 -13.5263 2.00000 64 -13.5257 2.00000 65 -12.9815 2.00000 66 -12.9758 2.00000 67 -12.9246 2.00000 68 -12.9235 2.00000 69 -12.8408 2.00000 70 -12.8358 2.00000 71 -11.7252 2.00000 72 -11.7245 2.00000 73 -11.7216 2.00000 74 -11.7199 2.00000 75 -11.6964 2.00000 76 -11.6958 2.00000 77 -11.4129 2.00000 78 -11.4098 2.00000 79 -11.3831 2.00000 80 -11.3795 2.00000 81 -11.3725 2.00000 82 -11.3720 2.00000 83 -11.3481 2.00000 84 -11.3405 2.00000 85 -11.3163 2.00000 86 -11.3117 2.00000 87 -11.2869 2.00000 88 -11.2828 2.00000 89 -11.2595 2.00000 90 -11.2569 2.00000 91 -11.2565 2.00000 92 -11.2557 2.00000 93 -11.2443 2.00000 94 -11.2424 2.00000 95 -9.5470 2.00000 96 -9.3580 2.00000 97 -9.3429 2.00000 98 -9.2793 2.00000 99 -9.1668 2.00000 100 -9.0795 2.00000 101 -9.0598 2.00000 102 -8.9012 2.00000 103 -8.0599 2.00000 104 -8.0423 2.00000 105 -7.9746 2.00000 106 -7.8494 2.00000 107 -7.8397 2.00000 108 -7.8218 2.00000 109 -7.7562 2.00000 110 -7.7235 2.00000 111 -7.7133 2.00000 112 -7.6620 2.00000 113 -7.6325 2.00000 114 -7.6203 2.00000 115 -7.6051 2.00000 116 -7.5657 2.00000 117 -7.5243 2.00000 118 -7.5028 2.00000 119 -7.4519 2.00000 120 -7.4405 2.00000 121 -7.4292 2.00000 122 -7.3113 2.00000 123 -7.3062 2.00000 124 -7.2313 2.00000 125 -7.1910 2.00000 126 -7.0959 2.00000 127 -7.0213 2.00000 128 -7.0095 2.00000 129 -6.8668 2.00000 130 -6.8632 2.00000 131 -6.8202 2.00000 132 -6.7767 2.00000 133 -6.6975 2.00000 134 -6.6955 2.00000 135 -6.6737 2.00000 136 -6.6361 2.00000 137 -6.5177 2.00000 138 -6.4906 2.00000 139 -6.4707 2.00000 140 -6.4276 2.00000 141 -6.4148 2.00000 142 -6.3015 2.00000 143 -6.2976 2.00000 144 -6.2664 2.00000 145 -6.0896 2.00000 146 -6.0777 2.00000 147 -5.8909 2.00000 148 -5.8546 2.00000 149 -5.4999 2.00000 150 -5.4341 2.00000 151 -5.2906 2.00000 152 -5.2738 2.00000 153 -5.1227 2.00000 154 -5.0553 2.00000 155 -5.0069 2.00000 156 -4.9818 2.00000 157 -4.9569 2.00000 158 -4.8083 2.00000 159 -4.7128 2.00000 160 -4.6810 2.00000 161 -4.6649 2.00000 162 -4.6263 2.00000 163 -4.5961 2.00000 164 -4.5055 2.00000 165 -4.4560 2.00000 166 -4.4186 2.00000 167 -4.3823 2.00000 168 -4.3557 2.00000 169 -3.9151 2.00000 170 -3.9078 2.00000 171 -3.8608 2.00000 172 -3.7488 2.00000 173 -3.7247 2.00000 174 -3.7023 2.00000 175 -3.6109 2.00000 176 -3.5868 2.00000 177 -3.5265 2.00000 178 -3.4658 2.00000 179 -3.4609 2.00000 180 -3.4492 2.00000 181 -3.4476 2.00000 182 -3.3740 2.00000 183 -3.3504 2.00000 184 -3.3401 2.00000 185 -3.3106 2.00000 186 -3.3078 2.00000 187 -3.2724 2.00000 188 -3.2642 2.00000 189 -3.2568 2.00000 190 -3.2116 2.00000 191 -3.2006 2.00000 192 -3.1848 2.00000 193 -3.1398 2.00000 194 -3.0917 2.00000 195 -3.0744 2.00000 196 -3.0323 2.00000 197 -3.0181 2.00000 198 -2.9990 2.00000 199 -2.9484 2.00000 200 -2.9188 2.00000 201 -2.8715 2.00000 202 -2.7936 2.00000 203 -2.7841 2.00000 204 -2.7733 2.00000 205 -2.7581 2.00000 206 -2.7518 2.00000 207 -2.6879 2.00000 208 -2.6721 2.00000 209 -2.5431 2.00000 210 -2.5281 2.00000 211 -2.4309 2.00000 212 -2.3882 2.00000 213 -2.3880 2.00000 214 -2.3546 2.00000 215 -2.3324 2.00000 216 -2.3114 2.00000 217 -2.2815 2.00000 218 -2.1548 2.00000 219 -2.1400 2.00000 220 -2.1190 2.00000 221 -2.0907 2.00000 222 -2.0724 2.00000 223 -2.0209 2.00000 224 -1.9456 2.00000 225 -1.9228 2.00000 226 -1.9217 2.00000 227 -1.9198 2.00000 228 -1.9160 2.00000 229 -1.6719 2.00000 230 -1.6644 2.00000 231 -1.6550 2.00000 232 -1.6478 2.00000 233 -1.6466 2.00000 234 -1.6119 2.00000 235 -1.5591 2.00000 236 -1.5462 2.00000 237 -1.4515 2.00000 238 -1.4258 2.00000 239 -1.4043 2.00000 240 -1.3394 2.00000 241 -1.3233 2.00000 242 -1.3009 2.00000 243 -1.2948 2.00000 244 -1.2799 2.00000 245 -1.2798 2.00000 246 -1.2429 2.00000 247 -1.2116 2.00000 248 -1.1985 2.00000 249 -1.1961 2.00000 250 -1.1558 2.00000 251 -1.1220 2.00000 252 -1.1126 2.00000 253 -1.1049 2.00000 254 -1.0812 2.00000 255 -1.0790 2.00000 256 -1.0614 2.00000 257 -1.0581 2.00000 258 -1.0536 2.00000 259 -1.0446 2.00000 260 -1.0182 2.00000 261 -1.0004 2.00000 262 -0.9938 2.00000 263 -0.9835 2.00000 264 -0.9697 2.00000 265 -0.9572 2.00000 266 -0.9552 2.00000 267 -0.9118 2.00000 268 -0.8968 2.00000 269 -0.8898 2.00000 270 -0.8653 2.00000 271 -0.8582 2.00000 272 -0.8086 2.00000 273 -0.8077 2.00000 274 -0.7960 2.00000 275 -0.7347 2.00000 276 -0.7027 2.00000 277 -0.6997 2.00000 278 -0.6884 2.00000 279 -0.4952 2.00000 280 -0.4733 2.00000 281 5.0454 0.00000 282 5.2581 0.00000 283 6.0127 0.00000 284 6.0434 0.00000 285 6.1259 0.00000 286 6.2513 0.00000 287 6.4123 0.00000 288 6.5899 0.00000 289 6.5917 0.00000 290 6.6523 0.00000 291 6.8507 0.00000 292 6.8589 0.00000 293 6.8942 0.00000 294 6.9891 0.00000 295 7.1035 0.00000 296 7.1325 0.00000 297 7.1832 0.00000 298 7.1903 0.00000 299 7.2109 0.00000 300 7.3821 0.00000 301 7.4214 0.00000 302 7.4565 0.00000 303 7.5300 0.00000 304 7.5752 0.00000 305 7.6152 0.00000 306 7.6298 0.00000 307 7.6798 0.00000 308 7.7239 0.00000 309 7.7655 0.00000 310 7.8424 0.00000 311 7.8553 0.00000 312 7.8701 0.00000 313 7.8788 0.00000 314 7.8996 0.00000 315 7.9215 0.00000 316 7.9808 0.00000 317 8.0336 0.00000 318 8.0768 0.00000 319 8.0811 0.00000 320 8.1135 0.00000 321 8.1733 0.00000 322 8.1788 0.00000 323 8.2278 0.00000 324 8.2342 0.00000 325 8.3093 0.00000 326 8.3106 0.00000 327 8.3580 0.00000 328 8.3918 0.00000 329 8.3954 0.00000 330 8.4139 0.00000 331 8.4178 0.00000 332 8.5364 0.00000 333 8.5710 0.00000 334 8.5840 0.00000 335 8.5989 0.00000 336 8.6241 0.00000 337 8.6327 0.00000 338 8.6920 0.00000 339 8.6989 0.00000 340 8.7076 0.00000 341 8.7195 0.00000 342 8.7681 0.00000 343 8.7709 0.00000 344 8.7836 0.00000 345 8.8871 0.00000 346 8.8885 0.00000 347 8.9117 0.00000 348 8.9168 0.00000 349 8.9514 0.00000 350 8.9652 0.00000 351 9.0425 0.00000 352 9.0749 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2207 2.00000 2 -28.2207 2.00000 3 -27.8793 2.00000 4 -27.8793 2.00000 5 -27.7708 2.00000 6 -27.7708 2.00000 7 -27.7646 2.00000 8 -27.7646 2.00000 9 -23.5473 2.00000 10 -23.5396 2.00000 11 -23.4842 2.00000 12 -23.4794 2.00000 13 -23.2653 2.00000 14 -23.2589 2.00000 15 -23.2037 2.00000 16 -23.2001 2.00000 17 -20.0682 2.00000 18 -20.0361 2.00000 19 -20.0119 2.00000 20 -19.9599 2.00000 21 -19.9092 2.00000 22 -19.8969 2.00000 23 -19.8946 2.00000 24 -19.8920 2.00000 25 -19.8151 2.00000 26 -19.8107 2.00000 27 -19.8044 2.00000 28 -19.8024 2.00000 29 -19.7016 2.00000 30 -19.7015 2.00000 31 -19.6875 2.00000 32 -19.6822 2.00000 33 -19.6631 2.00000 34 -19.6517 2.00000 35 -19.6489 2.00000 36 -19.6296 2.00000 37 -19.3960 2.00000 38 -19.3616 2.00000 39 -19.3543 2.00000 40 -19.3453 2.00000 41 -19.3160 2.00000 42 -19.3064 2.00000 43 -19.2920 2.00000 44 -19.2920 2.00000 45 -19.2677 2.00000 46 -19.2632 2.00000 47 -19.2230 2.00000 48 -19.2061 2.00000 49 -19.1893 2.00000 50 -19.1596 2.00000 51 -19.1010 2.00000 52 -19.0861 2.00000 53 -19.0813 2.00000 54 -19.0694 2.00000 55 -19.0232 2.00000 56 -19.0208 2.00000 57 -19.0192 2.00000 58 -19.0045 2.00000 59 -18.9721 2.00000 60 -18.9469 2.00000 61 -18.9131 2.00000 62 -18.8853 2.00000 63 -13.5261 2.00000 64 -13.5259 2.00000 65 -12.9789 2.00000 66 -12.9786 2.00000 67 -12.9242 2.00000 68 -12.9238 2.00000 69 -12.8382 2.00000 70 -12.8381 2.00000 71 -11.7251 2.00000 72 -11.7248 2.00000 73 -11.7210 2.00000 74 -11.7204 2.00000 75 -11.6961 2.00000 76 -11.6960 2.00000 77 -11.4115 2.00000 78 -11.4115 2.00000 79 -11.3824 2.00000 80 -11.3820 2.00000 81 -11.3716 2.00000 82 -11.3711 2.00000 83 -11.3446 2.00000 84 -11.3446 2.00000 85 -11.3138 2.00000 86 -11.3138 2.00000 87 -11.2848 2.00000 88 -11.2847 2.00000 89 -11.2584 2.00000 90 -11.2582 2.00000 91 -11.2562 2.00000 92 -11.2561 2.00000 93 -11.2433 2.00000 94 -11.2433 2.00000 95 -9.5470 2.00000 96 -9.3575 2.00000 97 -9.3420 2.00000 98 -9.2723 2.00000 99 -9.1686 2.00000 100 -9.0880 2.00000 101 -9.0624 2.00000 102 -8.8963 2.00000 103 -8.0600 2.00000 104 -8.0403 2.00000 105 -7.9772 2.00000 106 -7.8556 2.00000 107 -7.8448 2.00000 108 -7.7896 2.00000 109 -7.7597 2.00000 110 -7.7323 2.00000 111 -7.7209 2.00000 112 -7.7030 2.00000 113 -7.6424 2.00000 114 -7.5916 2.00000 115 -7.5757 2.00000 116 -7.5478 2.00000 117 -7.5303 2.00000 118 -7.5149 2.00000 119 -7.4570 2.00000 120 -7.4369 2.00000 121 -7.4158 2.00000 122 -7.3229 2.00000 123 -7.3081 2.00000 124 -7.2329 2.00000 125 -7.2000 2.00000 126 -7.0886 2.00000 127 -7.0226 2.00000 128 -7.0058 2.00000 129 -6.8817 2.00000 130 -6.8530 2.00000 131 -6.8185 2.00000 132 -6.7840 2.00000 133 -6.7048 2.00000 134 -6.6795 2.00000 135 -6.6715 2.00000 136 -6.6638 2.00000 137 -6.5049 2.00000 138 -6.4762 2.00000 139 -6.4519 2.00000 140 -6.4484 2.00000 141 -6.4115 2.00000 142 -6.3020 2.00000 143 -6.2877 2.00000 144 -6.2833 2.00000 145 -6.0889 2.00000 146 -6.0770 2.00000 147 -5.8815 2.00000 148 -5.8647 2.00000 149 -5.4773 2.00000 150 -5.4444 2.00000 151 -5.2979 2.00000 152 -5.2879 2.00000 153 -5.0889 2.00000 154 -5.0830 2.00000 155 -5.0249 2.00000 156 -4.9831 2.00000 157 -4.8859 2.00000 158 -4.8705 2.00000 159 -4.6863 2.00000 160 -4.6714 2.00000 161 -4.6632 2.00000 162 -4.6406 2.00000 163 -4.5630 2.00000 164 -4.5546 2.00000 165 -4.4549 2.00000 166 -4.4244 2.00000 167 -4.3872 2.00000 168 -4.3515 2.00000 169 -3.9188 2.00000 170 -3.9170 2.00000 171 -3.8477 2.00000 172 -3.7299 2.00000 173 -3.7260 2.00000 174 -3.7113 2.00000 175 -3.6182 2.00000 176 -3.5761 2.00000 177 -3.5131 2.00000 178 -3.4776 2.00000 179 -3.4648 2.00000 180 -3.4605 2.00000 181 -3.4544 2.00000 182 -3.3612 2.00000 183 -3.3490 2.00000 184 -3.3482 2.00000 185 -3.3199 2.00000 186 -3.2928 2.00000 187 -3.2898 2.00000 188 -3.2572 2.00000 189 -3.2356 2.00000 190 -3.2135 2.00000 191 -3.1988 2.00000 192 -3.1745 2.00000 193 -3.1495 2.00000 194 -3.0708 2.00000 195 -3.0644 2.00000 196 -3.0535 2.00000 197 -3.0050 2.00000 198 -2.9841 2.00000 199 -2.9292 2.00000 200 -2.9226 2.00000 201 -2.8678 2.00000 202 -2.8610 2.00000 203 -2.7930 2.00000 204 -2.7743 2.00000 205 -2.7539 2.00000 206 -2.7296 2.00000 207 -2.6936 2.00000 208 -2.6831 2.00000 209 -2.5371 2.00000 210 -2.5081 2.00000 211 -2.4246 2.00000 212 -2.4036 2.00000 213 -2.3674 2.00000 214 -2.3595 2.00000 215 -2.3407 2.00000 216 -2.3037 2.00000 217 -2.2859 2.00000 218 -2.1688 2.00000 219 -2.1633 2.00000 220 -2.0919 2.00000 221 -2.0883 2.00000 222 -2.0705 2.00000 223 -2.0275 2.00000 224 -1.9440 2.00000 225 -1.9375 2.00000 226 -1.9303 2.00000 227 -1.9271 2.00000 228 -1.9073 2.00000 229 -1.6767 2.00000 230 -1.6621 2.00000 231 -1.6548 2.00000 232 -1.6465 2.00000 233 -1.6281 2.00000 234 -1.6114 2.00000 235 -1.5640 2.00000 236 -1.5349 2.00000 237 -1.4611 2.00000 238 -1.4223 2.00000 239 -1.4034 2.00000 240 -1.3435 2.00000 241 -1.3255 2.00000 242 -1.3001 2.00000 243 -1.2934 2.00000 244 -1.2826 2.00000 245 -1.2743 2.00000 246 -1.2445 2.00000 247 -1.2385 2.00000 248 -1.1966 2.00000 249 -1.1667 2.00000 250 -1.1425 2.00000 251 -1.1406 2.00000 252 -1.1309 2.00000 253 -1.1123 2.00000 254 -1.1069 2.00000 255 -1.0946 2.00000 256 -1.0613 2.00000 257 -1.0538 2.00000 258 -1.0244 2.00000 259 -1.0140 2.00000 260 -1.0122 2.00000 261 -0.9825 2.00000 262 -0.9736 2.00000 263 -0.9640 2.00000 264 -0.9621 2.00000 265 -0.9583 2.00000 266 -0.9492 2.00000 267 -0.9458 2.00000 268 -0.9227 2.00000 269 -0.8761 2.00000 270 -0.8723 2.00000 271 -0.8495 2.00000 272 -0.8394 2.00000 273 -0.8015 2.00000 274 -0.7986 2.00000 275 -0.7635 2.00000 276 -0.7091 2.00000 277 -0.6955 2.00000 278 -0.6492 2.00000 279 -0.4965 2.00000 280 -0.4876 2.00000 281 5.2189 0.00000 282 5.5137 0.00000 283 5.5833 0.00000 284 5.6645 0.00000 285 6.1891 0.00000 286 6.2458 0.00000 287 6.4225 0.00000 288 6.5802 0.00000 289 6.5857 0.00000 290 6.7089 0.00000 291 6.8926 0.00000 292 6.8952 0.00000 293 7.0169 0.00000 294 7.1192 0.00000 295 7.1487 0.00000 296 7.1621 0.00000 297 7.1883 0.00000 298 7.2848 0.00000 299 7.3222 0.00000 300 7.3411 0.00000 301 7.4249 0.00000 302 7.4580 0.00000 303 7.4595 0.00000 304 7.6052 0.00000 305 7.6346 0.00000 306 7.6373 0.00000 307 7.7113 0.00000 308 7.7127 0.00000 309 7.7178 0.00000 310 7.7537 0.00000 311 7.8209 0.00000 312 7.8691 0.00000 313 7.8717 0.00000 314 7.9047 0.00000 315 7.9547 0.00000 316 7.9857 0.00000 317 8.0061 0.00000 318 8.0115 0.00000 319 8.0699 0.00000 320 8.0961 0.00000 321 8.1506 0.00000 322 8.2030 0.00000 323 8.2421 0.00000 324 8.2445 0.00000 325 8.2635 0.00000 326 8.3114 0.00000 327 8.3241 0.00000 328 8.3432 0.00000 329 8.3897 0.00000 330 8.4093 0.00000 331 8.4462 0.00000 332 8.4497 0.00000 333 8.4656 0.00000 334 8.5495 0.00000 335 8.5780 0.00000 336 8.6116 0.00000 337 8.6293 0.00000 338 8.6517 0.00000 339 8.6671 0.00000 340 8.7279 0.00000 341 8.7449 0.00000 342 8.7939 0.00000 343 8.8412 0.00000 344 8.8743 0.00000 345 8.8866 0.00000 346 8.9071 0.00000 347 8.9481 0.00000 348 8.9620 0.00000 349 8.9805 0.00000 350 9.0189 0.00000 351 9.0237 0.00000 352 9.0620 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2207 2.00000 2 -28.2207 2.00000 3 -27.8793 2.00000 4 -27.8792 2.00000 5 -27.7708 2.00000 6 -27.7707 2.00000 7 -27.7647 2.00000 8 -27.7646 2.00000 9 -23.5465 2.00000 10 -23.5404 2.00000 11 -23.4850 2.00000 12 -23.4786 2.00000 13 -23.2658 2.00000 14 -23.2584 2.00000 15 -23.2032 2.00000 16 -23.2006 2.00000 17 -20.0683 2.00000 18 -20.0363 2.00000 19 -20.0117 2.00000 20 -19.9582 2.00000 21 -19.9036 2.00000 22 -19.9012 2.00000 23 -19.8967 2.00000 24 -19.8937 2.00000 25 -19.8119 2.00000 26 -19.8085 2.00000 27 -19.8062 2.00000 28 -19.8049 2.00000 29 -19.7031 2.00000 30 -19.7005 2.00000 31 -19.6891 2.00000 32 -19.6798 2.00000 33 -19.6619 2.00000 34 -19.6543 2.00000 35 -19.6495 2.00000 36 -19.6279 2.00000 37 -19.3934 2.00000 38 -19.3633 2.00000 39 -19.3544 2.00000 40 -19.3465 2.00000 41 -19.3207 2.00000 42 -19.3023 2.00000 43 -19.2939 2.00000 44 -19.2900 2.00000 45 -19.2676 2.00000 46 -19.2634 2.00000 47 -19.2277 2.00000 48 -19.1978 2.00000 49 -19.1868 2.00000 50 -19.1633 2.00000 51 -19.1017 2.00000 52 -19.0863 2.00000 53 -19.0818 2.00000 54 -19.0692 2.00000 55 -19.0241 2.00000 56 -19.0200 2.00000 57 -19.0197 2.00000 58 -19.0038 2.00000 59 -18.9721 2.00000 60 -18.9468 2.00000 61 -18.9131 2.00000 62 -18.8855 2.00000 63 -13.5265 2.00000 64 -13.5255 2.00000 65 -12.9812 2.00000 66 -12.9762 2.00000 67 -12.9251 2.00000 68 -12.9227 2.00000 69 -12.8408 2.00000 70 -12.8356 2.00000 71 -11.7251 2.00000 72 -11.7249 2.00000 73 -11.7222 2.00000 74 -11.7193 2.00000 75 -11.6962 2.00000 76 -11.6959 2.00000 77 -11.4128 2.00000 78 -11.4099 2.00000 79 -11.3828 2.00000 80 -11.3802 2.00000 81 -11.3727 2.00000 82 -11.3720 2.00000 83 -11.3486 2.00000 84 -11.3399 2.00000 85 -11.3160 2.00000 86 -11.3125 2.00000 87 -11.2872 2.00000 88 -11.2824 2.00000 89 -11.2597 2.00000 90 -11.2571 2.00000 91 -11.2565 2.00000 92 -11.2555 2.00000 93 -11.2443 2.00000 94 -11.2423 2.00000 95 -9.5466 2.00000 96 -9.3567 2.00000 97 -9.3411 2.00000 98 -9.2645 2.00000 99 -9.1728 2.00000 100 -9.0915 2.00000 101 -9.0689 2.00000 102 -8.8915 2.00000 103 -8.0611 2.00000 104 -8.0391 2.00000 105 -7.9794 2.00000 106 -7.8653 2.00000 107 -7.8305 2.00000 108 -7.7829 2.00000 109 -7.7657 2.00000 110 -7.7610 2.00000 111 -7.7166 2.00000 112 -7.6611 2.00000 113 -7.6463 2.00000 114 -7.6174 2.00000 115 -7.5862 2.00000 116 -7.5543 2.00000 117 -7.5089 2.00000 118 -7.4852 2.00000 119 -7.4589 2.00000 120 -7.4387 2.00000 121 -7.4199 2.00000 122 -7.3457 2.00000 123 -7.3042 2.00000 124 -7.2473 2.00000 125 -7.1880 2.00000 126 -7.0808 2.00000 127 -7.0206 2.00000 128 -6.9942 2.00000 129 -6.8836 2.00000 130 -6.8756 2.00000 131 -6.8124 2.00000 132 -6.7472 2.00000 133 -6.7379 2.00000 134 -6.7368 2.00000 135 -6.6644 2.00000 136 -6.6299 2.00000 137 -6.4818 2.00000 138 -6.4737 2.00000 139 -6.4573 2.00000 140 -6.4504 2.00000 141 -6.4107 2.00000 142 -6.3092 2.00000 143 -6.3011 2.00000 144 -6.2668 2.00000 145 -6.1020 2.00000 146 -6.0607 2.00000 147 -5.8764 2.00000 148 -5.8751 2.00000 149 -5.4964 2.00000 150 -5.3880 2.00000 151 -5.3311 2.00000 152 -5.2846 2.00000 153 -5.1050 2.00000 154 -5.0735 2.00000 155 -5.0295 2.00000 156 -4.9752 2.00000 157 -4.9452 2.00000 158 -4.8042 2.00000 159 -4.6855 2.00000 160 -4.6651 2.00000 161 -4.6590 2.00000 162 -4.6507 2.00000 163 -4.6004 2.00000 164 -4.5375 2.00000 165 -4.4481 2.00000 166 -4.4319 2.00000 167 -4.3856 2.00000 168 -4.3561 2.00000 169 -3.9193 2.00000 170 -3.9093 2.00000 171 -3.8640 2.00000 172 -3.7457 2.00000 173 -3.7232 2.00000 174 -3.6826 2.00000 175 -3.6044 2.00000 176 -3.5617 2.00000 177 -3.5022 2.00000 178 -3.4954 2.00000 179 -3.4765 2.00000 180 -3.4713 2.00000 181 -3.4308 2.00000 182 -3.3944 2.00000 183 -3.3655 2.00000 184 -3.3287 2.00000 185 -3.2886 2.00000 186 -3.2875 2.00000 187 -3.2847 2.00000 188 -3.2540 2.00000 189 -3.2341 2.00000 190 -3.2140 2.00000 191 -3.2101 2.00000 192 -3.1713 2.00000 193 -3.1481 2.00000 194 -3.0863 2.00000 195 -3.0825 2.00000 196 -3.0689 2.00000 197 -3.0035 2.00000 198 -2.9603 2.00000 199 -2.9428 2.00000 200 -2.9093 2.00000 201 -2.8588 2.00000 202 -2.8541 2.00000 203 -2.8029 2.00000 204 -2.7797 2.00000 205 -2.7531 2.00000 206 -2.7102 2.00000 207 -2.6898 2.00000 208 -2.6771 2.00000 209 -2.5726 2.00000 210 -2.4907 2.00000 211 -2.4245 2.00000 212 -2.3967 2.00000 213 -2.3822 2.00000 214 -2.3513 2.00000 215 -2.3239 2.00000 216 -2.3184 2.00000 217 -2.2857 2.00000 218 -2.1758 2.00000 219 -2.1355 2.00000 220 -2.1106 2.00000 221 -2.0876 2.00000 222 -2.0858 2.00000 223 -2.0293 2.00000 224 -1.9634 2.00000 225 -1.9295 2.00000 226 -1.9259 2.00000 227 -1.9245 2.00000 228 -1.9188 2.00000 229 -1.6727 2.00000 230 -1.6645 2.00000 231 -1.6542 2.00000 232 -1.6443 2.00000 233 -1.6154 2.00000 234 -1.6122 2.00000 235 -1.5554 2.00000 236 -1.5329 2.00000 237 -1.4484 2.00000 238 -1.4262 2.00000 239 -1.3982 2.00000 240 -1.3765 2.00000 241 -1.3285 2.00000 242 -1.3093 2.00000 243 -1.3058 2.00000 244 -1.3021 2.00000 245 -1.2774 2.00000 246 -1.2716 2.00000 247 -1.2035 2.00000 248 -1.2001 2.00000 249 -1.1535 2.00000 250 -1.1453 2.00000 251 -1.1300 2.00000 252 -1.1242 2.00000 253 -1.0992 2.00000 254 -1.0825 2.00000 255 -1.0670 2.00000 256 -1.0481 2.00000 257 -1.0462 2.00000 258 -1.0426 2.00000 259 -1.0383 2.00000 260 -1.0170 2.00000 261 -1.0099 2.00000 262 -0.9867 2.00000 263 -0.9776 2.00000 264 -0.9590 2.00000 265 -0.9576 2.00000 266 -0.9383 2.00000 267 -0.9168 2.00000 268 -0.9050 2.00000 269 -0.8801 2.00000 270 -0.8760 2.00000 271 -0.8488 2.00000 272 -0.8429 2.00000 273 -0.8010 2.00000 274 -0.8004 2.00000 275 -0.7797 2.00000 276 -0.7193 2.00000 277 -0.6889 2.00000 278 -0.6538 2.00000 279 -0.4881 2.00000 280 -0.4865 2.00000 281 5.3104 0.00000 282 5.5221 0.00000 283 5.7440 0.00000 284 5.7810 0.00000 285 5.8564 0.00000 286 5.9851 0.00000 287 6.1921 0.00000 288 6.4867 0.00000 289 6.7967 0.00000 290 6.8134 0.00000 291 6.9480 0.00000 292 7.0429 0.00000 293 7.0670 0.00000 294 7.1492 0.00000 295 7.1606 0.00000 296 7.1866 0.00000 297 7.2073 0.00000 298 7.2530 0.00000 299 7.2931 0.00000 300 7.3968 0.00000 301 7.4259 0.00000 302 7.5217 0.00000 303 7.5776 0.00000 304 7.5839 0.00000 305 7.5990 0.00000 306 7.6647 0.00000 307 7.6921 0.00000 308 7.7161 0.00000 309 7.7267 0.00000 310 7.8150 0.00000 311 7.8384 0.00000 312 7.8409 0.00000 313 7.8537 0.00000 314 7.9234 0.00000 315 7.9362 0.00000 316 7.9585 0.00000 317 8.0110 0.00000 318 8.0425 0.00000 319 8.0514 0.00000 320 8.0836 0.00000 321 8.0976 0.00000 322 8.1479 0.00000 323 8.1748 0.00000 324 8.2200 0.00000 325 8.2487 0.00000 326 8.2671 0.00000 327 8.2773 0.00000 328 8.3447 0.00000 329 8.3781 0.00000 330 8.4175 0.00000 331 8.4368 0.00000 332 8.4626 0.00000 333 8.5108 0.00000 334 8.5564 0.00000 335 8.5718 0.00000 336 8.5966 0.00000 337 8.6318 0.00000 338 8.6479 0.00000 339 8.6830 0.00000 340 8.7000 0.00000 341 8.7340 0.00000 342 8.7386 0.00000 343 8.7623 0.00000 344 8.8665 0.00000 345 8.8668 0.00000 346 8.9624 0.00000 347 8.9809 0.00000 348 8.9880 0.00000 349 9.0339 0.00000 350 9.0419 0.00000 351 9.0812 0.00000 352 9.0927 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 -14.710 0.097 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.097 -2.125 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.788 0.000 -0.000 -16.540 0.000 -0.000 -0.000 -0.001 0.000 -16.790 0.001 0.000 -16.542 0.001 -0.001 -0.001 -0.000 0.001 -16.789 -0.000 0.001 -16.541 -0.000 -0.000 -16.540 0.000 -0.000 -16.289 0.000 -0.000 -0.000 -0.001 0.000 -16.542 0.001 0.000 -16.291 0.001 -0.001 -0.001 -0.000 0.001 -16.541 -0.000 0.001 -16.290 -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 -0.005 0.000 -0.011 -0.024 -0.000 0.011 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.005 0.208 -0.000 0.066 0.012 0.000 -0.059 0.001 0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.000 3.229 0.000 0.000 -1.225 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.011 0.066 0.000 3.072 -0.032 -0.000 -1.098 0.035 0.000 -0.000 0.029 -0.013 -0.005 -0.024 0.012 0.000 -0.032 3.212 -0.000 0.035 -1.220 0.000 0.000 -0.017 -0.010 -0.008 -0.000 0.000 -1.225 -0.000 -0.000 1.233 0.000 0.000 -0.024 -0.005 -0.000 -0.000 -0.000 0.011 -0.059 -0.000 -1.098 0.035 0.000 1.134 -0.037 -0.000 0.000 -0.023 0.014 0.004 0.024 0.001 -0.000 0.035 -1.220 0.000 -0.037 1.240 -0.000 -0.000 0.013 0.009 0.009 -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 0.029 -0.017 -0.000 -0.023 0.013 -0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.013 -0.010 -0.000 0.014 0.009 0.000 -0.000 0.002 0.003 -0.000 0.000 0.000 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: 2925289 Edisp (eV): -12.38395 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.44677 1133.44677 1133.44677 Ewald -5211.87553 -8248.52806 -7139.30895 -0.00006 0.00008 382.21492 Hartree 6003.09897 3967.83118 4408.65887 0.00002 -0.00001 267.90180 E(xc) -2508.82765 -2513.58251 -2509.75071 0.00005 0.00000 1.13257 Local -9054.09059 -4202.26972 -5528.87160 0.00054 -0.00003 -633.41534 n-local -684.05700 -693.91762 -683.54234 0.00405 -0.00298 -2.39255 augment 157.03443 170.77952 155.47485 -0.00049 -0.00009 -0.30773 Kinetic 10179.28227 10401.39536 10177.71206 0.06663 -0.00067 -15.55067 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98655 -15.01568 -13.71720 -0.00000 0.00000 0.44492 ------------------------------------------------------------------------------------- Total 0.02511 0.13923 0.10173 0.00000 0.00000 0.02791 in kB 0.02641 0.14642 0.10699 0.00000 0.00000 0.02936 external pressure = 0.09 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.44 direct lattice vectors reciprocal lattice vectors 19.905414229 0.000000000 -0.229645750 0.050293935 -0.062486460 0.004884073 9.952707114 8.001733442 -0.114822870 -0.000000000 0.124972921 0.000000000 -0.929869711 -0.000000000 9.575369782 0.001206198 -0.000000000 0.104551744 length of vectors 19.906738879 12.770955378 9.620413928 0.080361009 0.124972921 0.104558701 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.432E-05 0.538E+02 0.125E+03 -.209E-05 -.542E+02 0.544E+00 -.360E-13 0.326E+00 0.151E-02 0.169E-07 0.414E-02 0.125E+03 -.432E-05 -.538E+02 -.125E+03 0.209E-05 0.542E+02 -.544E+00 0.360E-13 -.326E+00 -.151E-02 -.169E-07 -.414E-02 -.141E+03 0.310E-06 0.636E+02 0.140E+03 0.224E-05 -.637E+02 0.523E+00 -.131E-13 0.118E+00 0.908E-02 -.291E-07 0.166E-02 0.141E+03 -.310E-06 -.636E+02 -.140E+03 -.224E-05 0.637E+02 -.523E+00 0.131E-13 -.118E+00 -.908E-02 0.291E-07 -.166E-02 -.350E+02 -.734E+02 -.637E+02 0.344E+02 0.728E+02 0.642E+02 0.504E+00 0.521E+00 -.394E+00 0.556E-02 -.155E-03 -.140E-02 0.350E+02 -.734E+02 0.637E+02 -.344E+02 0.728E+02 -.642E+02 -.504E+00 0.521E+00 0.394E+00 -.556E-02 -.155E-03 0.140E-02 0.350E+02 0.734E+02 0.637E+02 -.344E+02 -.728E+02 -.642E+02 -.504E+00 -.521E+00 0.394E+00 -.556E-02 0.155E-03 0.140E-02 -.350E+02 0.734E+02 -.637E+02 0.344E+02 -.728E+02 0.642E+02 0.504E+00 -.521E+00 -.394E+00 0.556E-02 0.155E-03 -.140E-02 -.884E-11 -.107E-12 -.722E-12 0.287E-11 0.184E-11 -.238E-11 -.414E-24 0.399E-25 0.000E+00 0.430E-12 0.740E-13 -.108E-11 -.114E-14 0.372E-13 0.142E-13 0.367E-13 0.156E-12 -.103E-11 -.134E-23 0.125E-23 0.165E-23 -.123E-11 -.499E-12 -.168E-12 -.120E-13 0.251E-13 -.685E-14 0.172E-12 0.269E-12 -.182E-12 0.258E-24 0.838E-24 0.000E+00 0.498E-12 -.246E-12 -.146E-11 0.261E-11 0.953E-12 -.198E-11 0.104E-11 0.712E-13 -.751E-13 0.775E-24 -.120E-23 0.000E+00 -.320E-12 -.546E-13 -.484E-12 -.718E+00 -.220E-01 0.109E+01 0.698E+00 0.152E+00 -.139E+01 0.215E-01 -.105E+00 0.299E+00 0.906E-04 0.228E-03 0.670E-03 0.718E+00 -.220E-01 -.109E+01 -.698E+00 0.152E+00 0.139E+01 -.215E-01 -.105E+00 -.299E+00 -.906E-04 0.228E-03 -.670E-03 0.718E+00 0.220E-01 -.109E+01 -.698E+00 -.152E+00 0.139E+01 -.215E-01 0.105E+00 -.299E+00 -.906E-04 -.228E-03 -.670E-03 -.718E+00 0.220E-01 0.109E+01 0.698E+00 -.152E+00 -.139E+01 0.215E-01 0.105E+00 0.299E+00 0.906E-04 -.228E-03 0.670E-03 -.529E+02 0.528E+01 -.640E+01 0.519E+02 -.721E+01 0.688E+01 0.974E+00 0.192E+01 -.486E+00 0.692E-02 0.193E-02 0.210E-04 0.529E+02 0.528E+01 0.640E+01 -.519E+02 -.721E+01 -.688E+01 -.974E+00 0.192E+01 0.486E+00 -.692E-02 0.193E-02 -.210E-04 0.529E+02 -.528E+01 0.640E+01 -.519E+02 0.721E+01 -.688E+01 -.974E+00 -.192E+01 0.486E+00 -.692E-02 -.193E-02 -.210E-04 -.529E+02 -.528E+01 -.640E+01 0.519E+02 0.721E+01 0.688E+01 0.974E+00 -.192E+01 -.486E+00 0.692E-02 -.193E-02 0.210E-04 0.531E+02 -.483E+01 0.112E+02 -.557E+02 0.643E+01 -.112E+02 0.257E+01 -.162E+01 0.588E-01 -.982E-02 0.463E-02 -.322E-02 -.531E+02 -.483E+01 -.112E+02 0.557E+02 0.643E+01 0.112E+02 -.257E+01 -.162E+01 -.588E-01 0.982E-02 0.463E-02 0.322E-02 -.531E+02 0.483E+01 -.112E+02 0.557E+02 -.643E+01 0.112E+02 -.257E+01 0.162E+01 -.588E-01 0.982E-02 -.463E-02 0.322E-02 0.531E+02 0.483E+01 0.112E+02 -.557E+02 -.643E+01 -.112E+02 0.257E+01 0.162E+01 0.588E-01 -.982E-02 -.463E-02 -.322E-02 0.877E+01 -.145E-05 -.540E+02 -.913E+01 -.670E-06 0.542E+02 0.342E+00 0.265E-13 -.240E+00 0.578E-02 -.146E-07 0.152E-02 -.877E+01 0.145E-05 0.540E+02 0.913E+01 0.670E-06 -.542E+02 -.342E+00 -.265E-13 0.240E+00 -.578E-02 0.146E-07 -.152E-02 0.365E+02 -.107E-05 0.716E+02 -.371E+02 0.259E-05 -.720E+02 0.590E+00 -.503E-13 0.456E+00 0.632E-02 -.145E-07 -.665E-03 -.365E+02 0.107E-05 -.716E+02 0.371E+02 -.259E-05 0.720E+02 -.590E+00 0.503E-13 -.456E+00 -.632E-02 0.145E-07 0.665E-03 0.206E+02 -.815E+02 0.308E+02 -.208E+02 0.817E+02 -.312E+02 0.258E+00 -.126E+00 0.402E+00 0.381E-02 -.167E-02 0.566E-03 -.206E+02 -.815E+02 -.308E+02 0.208E+02 0.817E+02 0.312E+02 -.258E+00 -.126E+00 -.402E+00 -.381E-02 -.167E-02 -.566E-03 -.206E+02 0.815E+02 -.308E+02 0.208E+02 -.817E+02 0.312E+02 -.258E+00 0.126E+00 -.402E+00 -.381E-02 0.167E-02 -.566E-03 0.206E+02 0.815E+02 0.308E+02 -.208E+02 -.817E+02 -.312E+02 0.258E+00 0.126E+00 0.402E+00 0.381E-02 0.167E-02 0.566E-03 0.225E+02 -.229E+03 0.100E+03 -.324E+02 0.264E+03 -.121E+03 0.995E+01 -.354E+02 0.202E+02 0.565E-02 0.197E-02 -.188E-02 -.225E+02 -.229E+03 -.100E+03 0.324E+02 0.264E+03 0.121E+03 -.995E+01 -.354E+02 -.202E+02 -.565E-02 0.197E-02 0.188E-02 -.225E+02 0.229E+03 -.100E+03 0.324E+02 -.264E+03 0.121E+03 -.995E+01 0.354E+02 -.202E+02 -.565E-02 -.197E-02 0.188E-02 0.225E+02 0.229E+03 0.100E+03 -.324E+02 -.264E+03 -.121E+03 0.995E+01 0.354E+02 0.202E+02 0.565E-02 -.197E-02 -.188E-02 0.114E+02 0.235E+03 0.111E+03 -.199E+02 -.271E+03 -.133E+03 0.853E+01 0.361E+02 0.222E+02 0.427E-02 0.955E-03 0.116E-03 -.114E+02 0.235E+03 -.111E+03 0.199E+02 -.271E+03 0.133E+03 -.853E+01 0.361E+02 -.222E+02 -.427E-02 0.955E-03 -.116E-03 -.114E+02 -.235E+03 -.111E+03 0.199E+02 0.271E+03 0.133E+03 -.853E+01 -.361E+02 -.222E+02 -.427E-02 -.955E-03 -.116E-03 0.114E+02 -.235E+03 0.111E+03 -.199E+02 0.271E+03 -.133E+03 0.853E+01 -.361E+02 0.222E+02 0.427E-02 -.955E-03 0.116E-03 0.371E+02 0.152E+02 -.233E+03 -.515E+02 -.170E+02 0.274E+03 0.144E+02 0.187E+01 -.410E+02 0.580E-02 0.282E-03 -.193E-02 -.371E+02 0.152E+02 0.233E+03 0.515E+02 -.170E+02 -.274E+03 -.144E+02 0.187E+01 0.410E+02 -.580E-02 0.282E-03 0.193E-02 -.371E+02 -.152E+02 0.233E+03 0.515E+02 0.170E+02 -.274E+03 -.144E+02 -.187E+01 0.410E+02 -.580E-02 -.282E-03 0.193E-02 0.371E+02 -.152E+02 -.233E+03 -.515E+02 0.170E+02 0.274E+03 0.144E+02 -.187E+01 -.410E+02 0.580E-02 -.282E-03 -.193E-02 -.116E+02 -.202E+03 0.999E+02 0.324E+01 0.236E+03 -.116E+03 0.842E+01 -.340E+02 0.165E+02 0.312E-02 0.156E-02 0.933E-03 0.116E+02 -.202E+03 -.999E+02 -.324E+01 0.236E+03 0.116E+03 -.842E+01 -.340E+02 -.165E+02 -.312E-02 0.156E-02 -.933E-03 0.116E+02 0.202E+03 -.999E+02 -.324E+01 -.236E+03 0.116E+03 -.842E+01 0.340E+02 -.165E+02 -.312E-02 -.156E-02 -.933E-03 -.116E+02 0.202E+03 0.999E+02 0.324E+01 -.236E+03 -.116E+03 0.842E+01 0.340E+02 0.165E+02 0.312E-02 -.156E-02 0.933E-03 0.655E+01 0.194E+03 0.103E+03 -.170E+02 -.226E+03 -.119E+03 0.105E+02 0.320E+02 0.160E+02 0.680E-02 0.664E-02 -.336E-03 -.655E+01 0.194E+03 -.103E+03 0.170E+02 -.226E+03 0.119E+03 -.105E+02 0.320E+02 -.160E+02 -.680E-02 0.664E-02 0.336E-03 -.655E+01 -.194E+03 -.103E+03 0.170E+02 0.226E+03 0.119E+03 -.105E+02 -.320E+02 -.160E+02 -.680E-02 -.664E-02 0.336E-03 0.655E+01 -.194E+03 0.103E+03 -.170E+02 0.226E+03 -.119E+03 0.105E+02 -.320E+02 0.160E+02 0.680E-02 -.664E-02 -.336E-03 0.245E+02 -.146E+02 -.224E+03 -.372E+02 0.163E+02 0.263E+03 0.127E+02 -.167E+01 -.390E+02 0.611E-02 0.367E-02 0.235E-02 -.245E+02 -.146E+02 0.224E+03 0.372E+02 0.163E+02 -.263E+03 -.127E+02 -.167E+01 0.390E+02 -.611E-02 0.367E-02 -.235E-02 -.245E+02 0.146E+02 0.224E+03 0.372E+02 -.163E+02 -.263E+03 -.127E+02 0.167E+01 0.390E+02 -.611E-02 -.367E-02 -.235E-02 0.245E+02 0.146E+02 -.224E+03 -.372E+02 -.163E+02 0.263E+03 0.127E+02 0.167E+01 -.390E+02 0.611E-02 -.367E-02 0.235E-02 -.246E+03 -.467E+02 -.140E+02 0.286E+03 0.530E+02 0.182E+02 -.403E+02 -.631E+01 -.422E+01 0.504E-02 0.144E-02 0.272E-02 0.246E+03 -.467E+02 0.140E+02 -.286E+03 0.530E+02 -.182E+02 0.403E+02 -.631E+01 0.422E+01 -.504E-02 0.144E-02 -.272E-02 0.246E+03 0.467E+02 0.140E+02 -.286E+03 -.530E+02 -.182E+02 0.403E+02 0.631E+01 0.422E+01 -.504E-02 -.144E-02 -.272E-02 -.246E+03 0.467E+02 -.140E+02 0.286E+03 -.530E+02 0.182E+02 -.403E+02 0.631E+01 -.422E+01 0.504E-02 -.144E-02 0.272E-02 -.280E+03 0.181E+02 -.147E+01 0.327E+03 -.200E+02 0.247E+01 -.470E+02 0.192E+01 -.103E+01 0.812E-02 0.370E-02 0.191E-02 0.280E+03 0.181E+02 0.147E+01 -.327E+03 -.200E+02 -.247E+01 0.470E+02 0.192E+01 0.103E+01 -.812E-02 0.370E-02 -.191E-02 0.280E+03 -.181E+02 0.147E+01 -.327E+03 0.200E+02 -.247E+01 0.470E+02 -.192E+01 0.103E+01 -.812E-02 -.370E-02 -.191E-02 -.280E+03 -.181E+02 -.147E+01 0.327E+03 0.200E+02 0.247E+01 -.470E+02 -.192E+01 -.103E+01 0.812E-02 -.370E-02 0.191E-02 -.121E+02 -.767E-05 -.123E+03 -.284E+01 0.249E-05 0.909E+02 0.150E+02 -.352E-11 0.318E+02 0.885E-02 -.150E-07 0.209E-02 0.121E+02 0.767E-05 0.123E+03 0.284E+01 -.249E-05 -.909E+02 -.150E+02 0.352E-11 -.318E+02 -.885E-02 0.150E-07 -.209E-02 -.795E+00 0.171E-05 -.109E+03 -.327E+01 -.212E-05 0.757E+02 0.408E+01 -.364E-11 0.330E+02 0.202E-02 0.147E-07 -.560E-02 0.795E+00 -.171E-05 0.109E+03 0.327E+01 0.212E-05 -.757E+02 -.408E+01 0.364E-11 -.330E+02 -.202E-02 -.147E-07 0.560E-02 0.272E+02 0.528E+02 -.179E+01 -.318E+02 -.208E+02 -.820E+01 0.464E+01 -.320E+02 0.100E+02 -.256E-03 0.149E-02 -.101E-03 -.272E+02 0.528E+02 0.179E+01 0.318E+02 -.208E+02 0.820E+01 -.464E+01 -.320E+02 -.100E+02 0.256E-03 0.149E-02 0.101E-03 -.272E+02 -.528E+02 0.179E+01 0.318E+02 0.208E+02 0.820E+01 -.464E+01 0.320E+02 -.100E+02 0.256E-03 -.149E-02 0.101E-03 0.272E+02 -.528E+02 -.179E+01 -.318E+02 0.208E+02 -.820E+01 0.464E+01 0.320E+02 0.100E+02 -.256E-03 -.149E-02 -.101E-03 0.198E+02 -.108E+03 0.153E+03 -.552E+02 0.101E+03 -.171E+03 0.354E+02 0.637E+01 0.178E+02 0.298E-02 -.271E-02 0.380E-02 -.198E+02 -.108E+03 -.153E+03 0.552E+02 0.101E+03 0.171E+03 -.354E+02 0.637E+01 -.178E+02 -.298E-02 -.271E-02 -.380E-02 -.198E+02 0.108E+03 -.153E+03 0.552E+02 -.101E+03 0.171E+03 -.354E+02 -.637E+01 -.178E+02 -.298E-02 0.271E-02 -.380E-02 0.198E+02 0.108E+03 0.153E+03 -.552E+02 -.101E+03 -.171E+03 0.354E+02 -.637E+01 0.178E+02 0.298E-02 0.271E-02 0.380E-02 0.221E+02 0.990E+02 0.121E+03 -.584E+02 -.858E+02 -.124E+03 0.364E+02 -.132E+02 0.363E+01 0.362E-02 0.570E-02 0.787E-03 -.221E+02 0.990E+02 -.121E+03 0.584E+02 -.858E+02 0.124E+03 -.364E+02 -.132E+02 -.363E+01 -.362E-02 0.570E-02 -.787E-03 -.221E+02 -.990E+02 -.121E+03 0.584E+02 0.858E+02 0.124E+03 -.364E+02 0.132E+02 -.363E+01 -.362E-02 -.570E-02 -.787E-03 0.221E+02 -.990E+02 0.121E+03 -.584E+02 0.858E+02 -.124E+03 0.364E+02 0.132E+02 0.363E+01 0.362E-02 -.570E-02 0.787E-03 -.178E+02 0.335E+02 -.280E+02 0.397E+02 -.117E+02 0.409E+02 -.218E+02 -.218E+02 -.130E+02 0.586E-02 -.297E-04 -.213E-03 0.178E+02 0.335E+02 0.280E+02 -.397E+02 -.117E+02 -.409E+02 0.218E+02 -.218E+02 0.130E+02 -.586E-02 -.297E-04 0.213E-03 0.178E+02 -.335E+02 0.280E+02 -.397E+02 0.117E+02 -.409E+02 0.218E+02 0.218E+02 0.130E+02 -.586E-02 0.297E-04 0.213E-03 -.178E+02 -.335E+02 -.280E+02 0.397E+02 0.117E+02 0.409E+02 -.218E+02 0.218E+02 -.130E+02 0.586E-02 0.297E-04 -.213E-03 0.347E+02 -.479E-05 -.528E+02 -.630E+02 0.481E-08 0.298E+02 0.283E+02 -.253E-11 0.229E+02 0.452E-02 0.573E-08 -.719E-03 -.347E+02 0.479E-05 0.528E+02 0.630E+02 -.481E-08 -.298E+02 -.283E+02 0.253E-11 -.229E+02 -.452E-02 -.574E-08 0.719E-03 -.738E+02 -.228E-06 -.344E+02 0.817E+02 0.540E-06 0.356E+02 -.788E+01 0.131E-12 -.119E+01 0.191E-02 0.120E-07 0.543E-03 0.738E+02 0.228E-06 0.344E+02 -.817E+02 -.540E-06 -.356E+02 0.788E+01 -.131E-12 0.119E+01 -.191E-02 -.120E-07 -.543E-03 0.288E+02 -.302E-06 -.952E+02 -.325E+02 0.432E-06 0.103E+03 0.377E+01 0.840E-12 -.761E+01 0.468E-03 -.149E-07 0.107E-02 -.288E+02 0.302E-06 0.952E+02 0.325E+02 -.432E-06 -.103E+03 -.377E+01 -.840E-12 0.761E+01 -.468E-03 0.149E-07 -.107E-02 -.535E+02 -.104E-05 -.390E+02 0.602E+02 -.182E-06 0.419E+02 -.678E+01 0.315E-12 -.285E+01 0.144E-02 0.685E-08 -.155E-03 0.535E+02 0.104E-05 0.390E+02 -.602E+02 0.182E-06 -.419E+02 0.678E+01 -.315E-12 0.285E+01 -.144E-02 -.685E-08 0.155E-03 0.482E+02 -.242E-06 -.893E+02 -.534E+02 0.575E-07 0.960E+02 0.523E+01 0.733E-12 -.664E+01 0.483E-04 -.283E-08 -.446E-03 -.482E+02 0.242E-06 0.893E+02 0.534E+02 -.575E-07 -.960E+02 -.523E+01 -.733E-12 0.664E+01 -.483E-04 0.283E-08 0.446E-03 -.350E+02 0.279E+02 -.493E+02 0.393E+02 -.298E+02 0.546E+02 -.431E+01 0.195E+01 -.523E+01 -.222E-03 0.371E-03 -.328E-03 0.350E+02 0.279E+02 0.493E+02 -.393E+02 -.298E+02 -.546E+02 0.431E+01 0.195E+01 0.523E+01 0.222E-03 0.371E-03 0.328E-03 0.350E+02 -.279E+02 0.493E+02 -.393E+02 0.298E+02 -.546E+02 0.431E+01 -.195E+01 0.523E+01 0.222E-03 -.371E-03 0.328E-03 -.350E+02 -.279E+02 -.493E+02 0.393E+02 0.298E+02 0.546E+02 -.431E+01 -.195E+01 -.523E+01 -.222E-03 -.371E-03 -.328E-03 0.418E+02 0.647E+02 0.198E+02 -.460E+02 -.708E+02 -.217E+02 0.420E+01 0.608E+01 0.193E+01 0.734E-03 0.849E-03 -.230E-04 -.418E+02 0.647E+02 -.198E+02 0.460E+02 -.708E+02 0.217E+02 -.420E+01 0.608E+01 -.193E+01 -.733E-03 0.849E-03 0.230E-04 -.418E+02 -.647E+02 -.198E+02 0.460E+02 0.708E+02 0.217E+02 -.420E+01 -.608E+01 -.193E+01 -.734E-03 -.849E-03 0.230E-04 0.418E+02 -.647E+02 0.198E+02 -.460E+02 0.708E+02 -.217E+02 0.420E+01 -.608E+01 0.193E+01 0.733E-03 -.849E-03 -.230E-04 -.625E+02 -.183E+02 0.471E+02 0.695E+02 0.179E+02 -.508E+02 -.695E+01 0.418E+00 0.367E+01 0.101E-02 -.283E-03 0.248E-03 0.625E+02 -.183E+02 -.471E+02 -.695E+02 0.179E+02 0.508E+02 0.695E+01 0.418E+00 -.367E+01 -.101E-02 -.283E-03 -.248E-03 0.625E+02 0.183E+02 -.471E+02 -.695E+02 -.179E+02 0.508E+02 0.695E+01 -.418E+00 -.367E+01 -.101E-02 0.283E-03 -.248E-03 -.625E+02 0.183E+02 0.471E+02 0.695E+02 -.179E+02 -.508E+02 -.695E+01 -.418E+00 0.367E+01 0.101E-02 0.283E-03 0.248E-03 -.202E+02 -.456E+02 -.241E+02 0.216E+02 0.491E+02 0.310E+02 -.138E+01 -.353E+01 -.687E+01 0.658E-03 -.738E-04 0.880E-03 0.202E+02 -.456E+02 0.241E+02 -.216E+02 0.491E+02 -.310E+02 0.138E+01 -.353E+01 0.687E+01 -.658E-03 -.738E-04 -.880E-03 0.202E+02 0.456E+02 0.241E+02 -.216E+02 -.491E+02 -.310E+02 0.138E+01 0.353E+01 0.687E+01 -.658E-03 0.738E-04 -.880E-03 -.202E+02 0.456E+02 -.241E+02 0.216E+02 -.491E+02 0.310E+02 -.138E+01 0.353E+01 -.687E+01 0.658E-03 0.738E-04 0.880E-03 -.525E+02 0.280E+02 0.659E+02 0.582E+02 -.287E+02 -.721E+02 -.562E+01 0.671E+00 0.620E+01 0.570E-03 0.597E-03 0.360E-03 0.525E+02 0.280E+02 -.659E+02 -.582E+02 -.287E+02 0.721E+02 0.562E+01 0.671E+00 -.620E+01 -.570E-03 0.597E-03 -.360E-03 0.525E+02 -.280E+02 -.659E+02 -.582E+02 0.287E+02 0.721E+02 0.562E+01 -.671E+00 -.620E+01 -.570E-03 -.597E-03 -.360E-03 -.525E+02 -.280E+02 0.659E+02 0.582E+02 0.287E+02 -.721E+02 -.562E+01 -.671E+00 0.620E+01 0.570E-03 -.597E-03 0.360E-03 -.299E+02 0.494E+02 -.229E+02 0.325E+02 -.533E+02 0.292E+02 -.260E+01 0.393E+01 -.638E+01 0.610E-03 0.118E-02 -.923E-03 0.299E+02 0.494E+02 0.229E+02 -.325E+02 -.533E+02 -.292E+02 0.260E+01 0.393E+01 0.638E+01 -.610E-03 0.118E-02 0.923E-03 0.299E+02 -.494E+02 0.229E+02 -.325E+02 0.533E+02 -.292E+02 0.260E+01 -.393E+01 0.638E+01 -.610E-03 -.118E-02 0.923E-03 -.299E+02 -.494E+02 -.229E+02 0.325E+02 0.533E+02 0.292E+02 -.260E+01 -.393E+01 -.638E+01 0.610E-03 -.118E-02 -.923E-03 -.214E+01 0.803E+02 -.250E+01 0.278E+01 -.880E+02 0.185E+01 -.666E+00 0.768E+01 0.644E+00 0.905E-03 0.254E-03 -.988E-05 0.214E+01 0.803E+02 0.250E+01 -.278E+01 -.880E+02 -.185E+01 0.666E+00 0.768E+01 -.644E+00 -.905E-03 0.254E-03 0.988E-05 0.214E+01 -.803E+02 0.250E+01 -.278E+01 0.880E+02 -.185E+01 0.666E+00 -.768E+01 -.644E+00 -.905E-03 -.254E-03 0.988E-05 -.214E+01 -.803E+02 -.250E+01 0.278E+01 0.880E+02 0.185E+01 -.666E+00 -.768E+01 0.644E+00 0.905E-03 -.254E-03 -.988E-05 0.465E+02 -.117E+02 0.215E+02 -.533E+02 0.136E+02 -.253E+02 0.678E+01 -.188E+01 0.380E+01 0.103E-02 0.138E-03 -.738E-04 -.465E+02 -.117E+02 -.215E+02 0.533E+02 0.136E+02 0.253E+02 -.678E+01 -.188E+01 -.380E+01 -.103E-02 0.138E-03 0.738E-04 -.465E+02 0.117E+02 -.215E+02 0.533E+02 -.136E+02 0.253E+02 -.678E+01 0.188E+01 -.380E+01 -.103E-02 -.138E-03 0.738E-04 0.465E+02 0.117E+02 0.215E+02 -.533E+02 -.136E+02 -.253E+02 0.678E+01 0.188E+01 0.380E+01 0.103E-02 -.138E-03 -.738E-04 -.594E+02 -.742E-07 0.153E+02 0.665E+02 0.166E-06 -.178E+02 -.709E+01 -.270E-12 0.245E+01 0.296E-04 0.236E-08 -.949E-04 0.594E+02 0.742E-07 -.153E+02 -.665E+02 -.166E-06 0.178E+02 0.709E+01 0.270E-12 -.245E+01 -.296E-04 -.236E-08 0.949E-04 0.132E+02 -.104E-06 -.800E+02 -.137E+02 -.120E-07 0.882E+02 0.413E+00 0.898E-12 -.814E+01 0.847E-03 0.420E-08 -.568E-03 -.132E+02 0.104E-06 0.800E+02 0.137E+02 0.120E-07 -.882E+02 -.413E+00 -.898E-12 0.814E+01 -.847E-03 -.420E-08 0.568E-03 ----------------------------------------------------------------------------------------------- -.177E-09 -.142E-09 0.298E-09 -.604E-13 0.100E-11 0.142E-13 0.143E-13 0.888E-14 -.533E-14 0.134E-10 0.387E-10 -.505E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45024 -0.00000 3.87100 -0.007664 0.000000 -0.002645 5.52530 -0.00000 5.47472 0.007664 -0.000000 0.002645 2.91788 -0.00000 8.84816 0.001411 -0.000000 0.006966 16.05766 -0.00000 0.49757 -0.001411 0.000000 -0.006966 23.01329 4.92394 7.78000 -0.002810 -0.001902 0.001531 15.86767 4.92394 1.33607 0.002810 -0.001902 -0.001531 5.91496 3.07779 1.45090 0.002810 0.001902 -0.001531 13.06059 3.07779 7.89483 -0.002810 0.001902 0.001531 9.48777 -0.00000 4.67286 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.51142 4.00087 4.73027 -0.000000 -0.000000 -0.000000 14.46413 4.00087 4.61545 -0.000000 -0.000000 -0.000000 19.70966 4.01207 2.13753 0.002107 0.006864 -0.003912 19.17130 4.01207 6.97855 -0.002107 0.006864 0.003912 9.21859 3.98966 7.09337 -0.002107 -0.006864 0.003912 9.75695 3.98966 2.25236 0.002107 -0.006864 -0.003912 21.34013 5.26372 4.70182 -0.030893 -0.019157 0.014190 17.54083 5.26372 4.41426 0.030893 -0.019157 -0.014190 7.58812 2.73802 4.52908 0.030893 0.019157 -0.014190 11.38742 2.73802 4.81664 -0.030893 0.019157 0.014190 17.04604 2.75170 9.25975 0.040774 -0.022019 0.015368 21.83492 2.75170 -0.14367 -0.040774 -0.022019 -0.015368 11.88221 5.25003 -0.02885 -0.040774 0.022019 -0.015368 7.09334 5.25003 9.37457 0.040774 0.022019 0.015368 3.91690 -0.00000 2.53599 -0.007435 -0.000000 0.003838 15.05865 -0.00000 6.80974 0.007435 0.000000 -0.003838 2.22904 -0.00000 5.74181 0.000973 -0.000000 0.011006 16.74651 -0.00000 3.60392 -0.000973 0.000000 -0.011006 23.44598 6.20809 1.01787 -0.001537 0.001978 -0.000262 15.43498 6.20809 8.09821 0.001537 0.001978 0.000262 5.48227 1.79364 8.21303 0.001537 -0.001978 0.000262 13.49327 1.79364 1.13270 -0.001537 -0.001978 -0.000262 20.44443 3.86532 8.56196 0.003510 0.013718 -0.008136 18.43653 3.86532 0.55411 -0.003510 0.013718 0.008136 8.48382 4.13641 0.66894 -0.003510 -0.013718 0.008136 10.49172 4.13641 8.67679 0.003510 -0.013718 -0.008136 20.93707 4.15510 3.80870 0.007007 0.003571 0.000823 17.94388 4.15510 5.30738 -0.007007 0.003571 -0.000823 7.99118 3.84664 5.42221 -0.007007 -0.003571 -0.000823 10.98437 3.84664 3.92352 0.007007 -0.003571 0.000823 20.75288 5.07944 6.04374 0.016159 0.004732 -0.009796 18.12808 5.07944 3.07234 -0.016159 0.004732 0.009796 8.17537 2.92229 3.18716 -0.016159 -0.004732 0.009796 10.80018 2.92229 6.15856 0.016159 -0.004732 -0.009796 20.89677 6.57548 4.10947 0.011173 0.002819 0.000646 17.98419 6.57548 5.00661 -0.011173 0.002819 -0.000646 8.03149 1.42626 5.12143 -0.011173 -0.002819 -0.000646 10.94406 1.42626 4.22429 0.011173 -0.002819 0.000646 20.38178 1.45257 8.85453 0.008073 -0.006846 0.000957 18.49918 1.45257 0.26154 -0.008073 -0.006846 -0.000957 8.54647 6.54916 0.37637 -0.008073 0.006846 -0.000957 10.42907 6.54916 8.96936 0.008073 0.006846 0.000957 21.29851 2.95308 1.23236 0.000096 0.003394 0.033090 17.58245 2.95308 7.88372 -0.000096 0.003394 -0.033090 7.62974 5.04865 7.99854 -0.000096 -0.003394 -0.033090 11.34580 5.04865 1.34718 0.000096 -0.003394 0.033090 22.82680 5.33524 4.81134 -0.002281 0.006364 -0.002776 16.05416 5.33524 4.30474 0.002281 0.006364 0.002776 6.10145 2.66649 4.41957 0.002281 -0.006364 0.002776 12.87410 2.66649 4.92616 -0.002281 -0.006364 -0.002776 3.39834 2.68830 0.10332 0.036364 0.000605 0.004281 15.57721 2.68830 9.24240 -0.036364 0.000605 -0.004281 25.52991 5.31343 9.12758 -0.036364 -0.000605 -0.004281 13.35105 5.31343 -0.01150 0.036364 -0.000605 0.004281 0.76622 -0.00000 1.92659 0.038225 0.000000 -0.002821 18.20933 -0.00000 7.41914 -0.038225 -0.000000 0.002821 10.01395 -0.00000 6.63454 0.006244 0.000000 -0.009337 8.96159 -0.00000 2.71118 -0.006244 -0.000000 0.009337 3.63529 2.72178 6.09858 0.008195 0.002157 0.012560 15.34025 2.72178 3.24715 -0.008195 0.002157 -0.012560 25.29296 5.27995 3.13232 -0.008195 -0.002157 -0.012560 13.58800 5.27995 5.98375 0.008195 -0.002157 0.012560 20.44183 5.83253 1.46623 -0.004077 0.000053 0.014283 18.43913 5.83253 7.64985 0.004077 0.000053 -0.014283 8.48642 2.16920 7.76467 0.004077 -0.000053 -0.014283 10.48912 2.16920 1.58106 -0.004077 -0.000053 0.014283 19.82130 2.18511 6.22247 0.004316 -0.007227 -0.011068 19.05966 2.18511 2.89361 -0.004316 -0.007227 0.011068 9.10695 5.81662 3.00843 -0.004316 0.007227 0.011068 9.86859 5.81662 6.33729 0.004316 0.007227 -0.011068 3.61318 3.00209 3.17932 0.001451 -0.014628 0.001824 15.36237 3.00209 6.16640 -0.001451 -0.014628 -0.001824 25.31507 4.99965 6.05158 -0.001451 0.014628 -0.001824 13.56589 4.99965 3.06450 0.001451 0.014628 0.001824 12.27792 -0.00000 7.93061 0.008220 0.000000 -0.002124 6.69763 -0.00000 1.41512 -0.008220 -0.000000 0.002124 1.73746 -0.00000 2.08910 -0.045066 -0.000000 0.006221 17.23809 -0.00000 7.25662 0.045066 0.000000 -0.006221 0.34672 -0.00000 2.80255 -0.016709 -0.000000 0.016979 18.62883 -0.00000 6.54317 0.016709 0.000000 -0.016979 10.92900 -0.00000 7.03660 -0.009890 -0.000000 0.004888 8.04654 -0.00000 2.30913 0.009890 0.000000 -0.004888 9.41668 -0.00000 7.40074 0.005209 -0.000000 0.006040 9.55887 -0.00000 1.94498 -0.005209 0.000000 -0.006040 4.24574 2.42103 6.83929 0.003807 0.008863 0.002242 14.72981 2.42103 2.50644 -0.003807 0.008863 -0.002242 24.68252 5.58070 2.39161 -0.003807 -0.008863 -0.002242 14.19844 5.58070 6.72446 0.003807 -0.008863 0.002242 3.10254 1.92029 5.85731 -0.000157 0.001438 0.006263 15.87300 1.92029 3.48841 0.000157 0.001438 -0.006263 25.82571 6.08144 3.37359 0.000157 -0.001438 -0.006263 13.05525 6.08144 5.74249 -0.000157 -0.001438 0.006263 21.32586 5.78271 1.02694 0.001401 0.001515 0.005441 17.55510 5.78271 8.08914 -0.001401 0.001515 -0.005441 7.60239 2.21903 8.20396 -0.001401 -0.001515 -0.005441 11.37315 2.21903 1.14177 0.001401 -0.001515 0.005441 20.63824 6.27392 2.32897 -0.007694 -0.009525 -0.005917 18.24272 6.27392 6.78711 0.007694 -0.009525 0.005917 8.29001 1.72781 6.90193 0.007694 0.009525 0.005917 10.68553 1.72781 2.44379 -0.007694 0.009525 -0.005917 20.49074 2.10369 5.51890 0.007355 0.016402 -0.017036 18.39021 2.10369 3.59717 -0.007355 0.016402 0.017036 8.43751 5.89805 3.71200 -0.007355 -0.016402 0.017036 10.53804 5.89805 5.63373 0.007355 -0.016402 -0.017036 20.16784 1.69296 7.00553 0.003374 0.001489 0.000039 18.71312 1.69296 2.11055 -0.003374 0.001489 -0.000039 8.76041 6.30878 2.22537 -0.003374 -0.001489 -0.000039 10.21513 6.30878 7.12035 0.003374 -0.001489 0.000039 3.68971 2.01945 3.09128 0.003088 0.006886 0.005049 15.28583 2.01945 6.25444 -0.003088 0.006886 -0.005049 25.23854 5.98228 6.13962 -0.003088 -0.006886 -0.005049 13.64242 5.98228 2.97646 0.003088 -0.006886 0.005049 22.67950 3.22128 2.47934 -0.009696 -0.004625 -0.001128 16.20146 3.22128 6.63674 0.009696 -0.004625 0.001128 6.24875 4.78046 6.75157 0.009696 0.004625 0.001128 12.72679 4.78046 2.59416 -0.009696 0.004625 -0.001128 13.22519 -0.00000 7.63464 0.002500 0.000000 -0.008287 5.75036 -0.00000 1.71108 -0.002500 -0.000000 0.008287 12.25506 -0.00000 8.91136 -0.000484 0.000000 -0.006957 6.72048 -0.00000 0.43436 0.000484 -0.000000 0.006957 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7265161604 eV energy without entropy= -689.7265161604 energy(sigma->0) = -689.72651616 d Force = 0.2462422E-03[-0.456E-06, 0.493E-03] d Energy = 0.2316238E-03 0.146E-04 d Force = 0.1461319E+01[ 0.146E+01, 0.146E+01] d Ewald = 0.2329287E+01-0.868E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.2459575E-03 (-0.1674353E-02) number of electron 560.0000029 magnetization augmentation part 35.0932705 magnetization free energy = -0.677342329999E+03 energy without entropy= -0.677342329999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2369924E-04 (-0.4049056E-04) number of electron 560.0000029 magnetization augmentation part 35.0944759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9774 0.9774 free energy = -0.677342353698E+03 energy without entropy= -0.677342353698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.5008151E-05 (-0.9860649E-06) number of electron 560.0000029 magnetization augmentation part 35.0944759 magnetization free energy = -0.677342348690E+03 energy without entropy= -0.677342348690E+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 -35.5035 2 -35.5035 3 -35.1446 4 -35.1446 5 -35.0414 6 -35.0414 7 -35.0414 8 -35.0414 9 -39.0907 10 -39.1689 11 -39.0368 12 -39.0367 13 -39.0317 14 -39.0317 15 -39.0317 16 -39.0317 17 -95.1222 18 -95.1222 19 -95.1222 20 -95.1222 21 -94.8502 22 -94.8502 23 -94.8502 24 -94.8502 25 -93.8689 26 -93.8689 27 -93.3538 28 -93.3538 29 -93.2231 30 -93.2231 31 -93.2231 32 -93.2231 33 -74.4143 34 -74.4143 35 -74.4143 36 -74.4143 37 -74.6150 38 -74.6150 39 -74.6150 40 -74.6150 41 -74.6063 42 -74.6063 43 -74.6063 44 -74.6063 45 -74.8006 46 -74.8006 47 -74.8006 48 -74.8006 49 -74.5933 50 -74.5933 51 -74.5933 52 -74.5933 53 -74.5054 54 -74.5054 55 -74.5054 56 -74.5054 57 -74.7003 58 -74.7003 59 -74.7003 60 -74.7003 61 -74.1822 62 -74.1822 63 -74.1822 64 -74.1822 65 -75.1826 66 -75.1826 67 -74.8471 68 -74.8471 69 -75.0907 70 -75.0907 71 -75.0907 72 -75.0907 73 -74.8592 74 -74.8592 75 -74.8592 76 -74.8592 77 -75.2835 78 -75.2835 79 -75.2835 80 -75.2835 81 -75.1302 82 -75.1302 83 -75.1302 84 -75.1302 85 -75.0483 86 -75.0483 87 -38.6911 88 -38.6911 89 -39.0880 90 -39.0880 91 -38.0043 92 -38.0043 93 -38.9314 94 -38.9314 95 -38.2491 96 -38.2491 97 -38.2491 98 -38.2491 99 -38.5596 100 -38.5596 101 -38.5596 102 -38.5596 103 -38.2705 104 -38.2704 105 -38.2705 106 -38.2704 107 -38.4907 108 -38.4907 109 -38.4907 110 -38.4907 111 -39.0487 112 -39.0487 113 -39.0487 114 -39.0487 115 -38.7266 116 -38.7266 117 -38.7266 118 -38.7266 119 -38.6241 120 -38.6241 121 -38.6241 122 -38.6241 123 -38.4821 124 -38.4821 125 -38.4821 126 -38.4821 127 -38.5631 128 -38.5631 129 -38.7181 130 -38.7181 E-fermi : -0.2268 XC(G=0): -8.5461 alpha+bet : -7.7336 Fermi energy: -0.2268209867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2206 2.00000 2 -28.2205 2.00000 3 -27.8786 2.00000 4 -27.8786 2.00000 5 -27.7710 2.00000 6 -27.7709 2.00000 7 -27.7649 2.00000 8 -27.7648 2.00000 9 -23.5485 2.00000 10 -23.5393 2.00000 11 -23.4837 2.00000 12 -23.4806 2.00000 13 -23.2623 2.00000 14 -23.2567 2.00000 15 -23.2016 2.00000 16 -23.1972 2.00000 17 -20.0638 2.00000 18 -20.0402 2.00000 19 -19.9964 2.00000 20 -19.9770 2.00000 21 -19.9179 2.00000 22 -19.8951 2.00000 23 -19.8928 2.00000 24 -19.8906 2.00000 25 -19.8198 2.00000 26 -19.8063 2.00000 27 -19.8054 2.00000 28 -19.8004 2.00000 29 -19.7044 2.00000 30 -19.7009 2.00000 31 -19.6789 2.00000 32 -19.6734 2.00000 33 -19.6670 2.00000 34 -19.6517 2.00000 35 -19.6437 2.00000 36 -19.6433 2.00000 37 -19.4036 2.00000 38 -19.3602 2.00000 39 -19.3515 2.00000 40 -19.3442 2.00000 41 -19.3116 2.00000 42 -19.3105 2.00000 43 -19.2942 2.00000 44 -19.2898 2.00000 45 -19.2701 2.00000 46 -19.2701 2.00000 47 -19.2161 2.00000 48 -19.2120 2.00000 49 -19.1929 2.00000 50 -19.1495 2.00000 51 -19.1021 2.00000 52 -19.0827 2.00000 53 -19.0784 2.00000 54 -19.0683 2.00000 55 -19.0202 2.00000 56 -19.0178 2.00000 57 -19.0173 2.00000 58 -19.0043 2.00000 59 -18.9703 2.00000 60 -18.9458 2.00000 61 -18.9108 2.00000 62 -18.8829 2.00000 63 -13.5240 2.00000 64 -13.5226 2.00000 65 -12.9800 2.00000 66 -12.9736 2.00000 67 -12.9320 2.00000 68 -12.9288 2.00000 69 -12.8400 2.00000 70 -12.8367 2.00000 71 -11.7241 2.00000 72 -11.7241 2.00000 73 -11.7212 2.00000 74 -11.7195 2.00000 75 -11.6938 2.00000 76 -11.6936 2.00000 77 -11.4121 2.00000 78 -11.4088 2.00000 79 -11.3818 2.00000 80 -11.3783 2.00000 81 -11.3720 2.00000 82 -11.3718 2.00000 83 -11.3468 2.00000 84 -11.3400 2.00000 85 -11.3166 2.00000 86 -11.3120 2.00000 87 -11.2867 2.00000 88 -11.2830 2.00000 89 -11.2605 2.00000 90 -11.2569 2.00000 91 -11.2561 2.00000 92 -11.2555 2.00000 93 -11.2443 2.00000 94 -11.2430 2.00000 95 -9.5925 2.00000 96 -9.4219 2.00000 97 -9.3889 2.00000 98 -9.2413 2.00000 99 -9.2185 2.00000 100 -9.0037 2.00000 101 -8.9940 2.00000 102 -8.8420 2.00000 103 -8.1053 2.00000 104 -7.9782 2.00000 105 -7.8924 2.00000 106 -7.8509 2.00000 107 -7.8351 2.00000 108 -7.8171 2.00000 109 -7.7665 2.00000 110 -7.7589 2.00000 111 -7.7281 2.00000 112 -7.6482 2.00000 113 -7.6394 2.00000 114 -7.6177 2.00000 115 -7.5861 2.00000 116 -7.5607 2.00000 117 -7.5433 2.00000 118 -7.5130 2.00000 119 -7.4703 2.00000 120 -7.4639 2.00000 121 -7.4051 2.00000 122 -7.3266 2.00000 123 -7.3173 2.00000 124 -7.2006 2.00000 125 -7.1269 2.00000 126 -7.1170 2.00000 127 -7.0890 2.00000 128 -7.0208 2.00000 129 -6.9121 2.00000 130 -6.8772 2.00000 131 -6.7803 2.00000 132 -6.7701 2.00000 133 -6.7330 2.00000 134 -6.7199 2.00000 135 -6.6741 2.00000 136 -6.6272 2.00000 137 -6.5289 2.00000 138 -6.5140 2.00000 139 -6.5032 2.00000 140 -6.3880 2.00000 141 -6.3749 2.00000 142 -6.3642 2.00000 143 -6.2385 2.00000 144 -6.2308 2.00000 145 -6.0872 2.00000 146 -6.0854 2.00000 147 -5.8969 2.00000 148 -5.8575 2.00000 149 -5.4945 2.00000 150 -5.4592 2.00000 151 -5.3099 2.00000 152 -5.2870 2.00000 153 -5.0932 2.00000 154 -5.0436 2.00000 155 -5.0313 2.00000 156 -4.9777 2.00000 157 -4.9676 2.00000 158 -4.8137 2.00000 159 -4.7116 2.00000 160 -4.6927 2.00000 161 -4.6854 2.00000 162 -4.5797 2.00000 163 -4.5681 2.00000 164 -4.5209 2.00000 165 -4.4755 2.00000 166 -4.4488 2.00000 167 -4.2913 2.00000 168 -4.2766 2.00000 169 -3.9289 2.00000 170 -3.8509 2.00000 171 -3.8230 2.00000 172 -3.7795 2.00000 173 -3.7523 2.00000 174 -3.7283 2.00000 175 -3.6479 2.00000 176 -3.6161 2.00000 177 -3.6011 2.00000 178 -3.5787 2.00000 179 -3.5390 2.00000 180 -3.4869 2.00000 181 -3.3999 2.00000 182 -3.3985 2.00000 183 -3.3941 2.00000 184 -3.3723 2.00000 185 -3.3297 2.00000 186 -3.3160 2.00000 187 -3.2888 2.00000 188 -3.2579 2.00000 189 -3.2571 2.00000 190 -3.2329 2.00000 191 -3.1713 2.00000 192 -3.1276 2.00000 193 -3.1045 2.00000 194 -3.0819 2.00000 195 -3.0510 2.00000 196 -2.9761 2.00000 197 -2.9757 2.00000 198 -2.9561 2.00000 199 -2.9422 2.00000 200 -2.8897 2.00000 201 -2.8735 2.00000 202 -2.7991 2.00000 203 -2.7423 2.00000 204 -2.7320 2.00000 205 -2.7221 2.00000 206 -2.6937 2.00000 207 -2.6731 2.00000 208 -2.6548 2.00000 209 -2.5457 2.00000 210 -2.5289 2.00000 211 -2.4340 2.00000 212 -2.4041 2.00000 213 -2.3880 2.00000 214 -2.3865 2.00000 215 -2.3122 2.00000 216 -2.3053 2.00000 217 -2.2907 2.00000 218 -2.2391 2.00000 219 -2.2070 2.00000 220 -2.1422 2.00000 221 -2.0810 2.00000 222 -2.0778 2.00000 223 -2.0574 2.00000 224 -1.9377 2.00000 225 -1.9328 2.00000 226 -1.9185 2.00000 227 -1.9080 2.00000 228 -1.8869 2.00000 229 -1.6944 2.00000 230 -1.6906 2.00000 231 -1.6722 2.00000 232 -1.6621 2.00000 233 -1.6271 2.00000 234 -1.6232 2.00000 235 -1.5418 2.00000 236 -1.5151 2.00000 237 -1.4232 2.00000 238 -1.4205 2.00000 239 -1.4003 2.00000 240 -1.3436 2.00000 241 -1.3109 2.00000 242 -1.3096 2.00000 243 -1.3048 2.00000 244 -1.2998 2.00000 245 -1.2762 2.00000 246 -1.2296 2.00000 247 -1.2232 2.00000 248 -1.2030 2.00000 249 -1.1985 2.00000 250 -1.1644 2.00000 251 -1.1405 2.00000 252 -1.1124 2.00000 253 -1.1061 2.00000 254 -1.0777 2.00000 255 -1.0751 2.00000 256 -1.0636 2.00000 257 -1.0410 2.00000 258 -1.0348 2.00000 259 -1.0279 2.00000 260 -1.0161 2.00000 261 -0.9884 2.00000 262 -0.9819 2.00000 263 -0.9733 2.00000 264 -0.9722 2.00000 265 -0.9709 2.00000 266 -0.9595 2.00000 267 -0.9018 2.00000 268 -0.8891 2.00000 269 -0.8682 2.00000 270 -0.8533 2.00000 271 -0.8106 2.00000 272 -0.8061 2.00000 273 -0.8032 2.00000 274 -0.7872 2.00000 275 -0.7105 2.00000 276 -0.7058 2.00000 277 -0.6989 2.00000 278 -0.6876 2.00000 279 -0.4909 2.00000 280 -0.4807 2.00000 281 4.4755 0.00000 282 5.6139 0.00000 283 5.7903 0.00000 284 6.1177 0.00000 285 6.2218 0.00000 286 6.3811 0.00000 287 6.4468 0.00000 288 6.4943 0.00000 289 6.6377 0.00000 290 6.7371 0.00000 291 6.8336 0.00000 292 6.9332 0.00000 293 6.9807 0.00000 294 7.0220 0.00000 295 7.1601 0.00000 296 7.1629 0.00000 297 7.1658 0.00000 298 7.2672 0.00000 299 7.3769 0.00000 300 7.4728 0.00000 301 7.4967 0.00000 302 7.5175 0.00000 303 7.5856 0.00000 304 7.5961 0.00000 305 7.6004 0.00000 306 7.6050 0.00000 307 7.6341 0.00000 308 7.7380 0.00000 309 7.7497 0.00000 310 7.8014 0.00000 311 7.8285 0.00000 312 7.8404 0.00000 313 7.8738 0.00000 314 7.9522 0.00000 315 7.9571 0.00000 316 7.9704 0.00000 317 7.9941 0.00000 318 8.0006 0.00000 319 8.0351 0.00000 320 8.0677 0.00000 321 8.0875 0.00000 322 8.1051 0.00000 323 8.1500 0.00000 324 8.2226 0.00000 325 8.2642 0.00000 326 8.2710 0.00000 327 8.2797 0.00000 328 8.3207 0.00000 329 8.3828 0.00000 330 8.4241 0.00000 331 8.4591 0.00000 332 8.4985 0.00000 333 8.5178 0.00000 334 8.5258 0.00000 335 8.5273 0.00000 336 8.5666 0.00000 337 8.6075 0.00000 338 8.6203 0.00000 339 8.7075 0.00000 340 8.7201 0.00000 341 8.7499 0.00000 342 8.7653 0.00000 343 8.7834 0.00000 344 8.8045 0.00000 345 8.8094 0.00000 346 8.8646 0.00000 347 8.8975 0.00000 348 8.9362 0.00000 349 8.9542 0.00000 350 9.0386 0.00000 351 9.0493 0.00000 352 9.0775 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2206 2.00000 2 -28.2205 2.00000 3 -27.8786 2.00000 4 -27.8786 2.00000 5 -27.7710 2.00000 6 -27.7710 2.00000 7 -27.7648 2.00000 8 -27.7648 2.00000 9 -23.5477 2.00000 10 -23.5401 2.00000 11 -23.4845 2.00000 12 -23.4797 2.00000 13 -23.2627 2.00000 14 -23.2563 2.00000 15 -23.2012 2.00000 16 -23.1976 2.00000 17 -20.0637 2.00000 18 -20.0396 2.00000 19 -19.9967 2.00000 20 -19.9783 2.00000 21 -19.9133 2.00000 22 -19.8993 2.00000 23 -19.8934 2.00000 24 -19.8886 2.00000 25 -19.8211 2.00000 26 -19.8075 2.00000 27 -19.8042 2.00000 28 -19.8006 2.00000 29 -19.7029 2.00000 30 -19.7022 2.00000 31 -19.6824 2.00000 32 -19.6707 2.00000 33 -19.6645 2.00000 34 -19.6521 2.00000 35 -19.6474 2.00000 36 -19.6405 2.00000 37 -19.4013 2.00000 38 -19.3623 2.00000 39 -19.3516 2.00000 40 -19.3458 2.00000 41 -19.3158 2.00000 42 -19.3064 2.00000 43 -19.2928 2.00000 44 -19.2917 2.00000 45 -19.2703 2.00000 46 -19.2677 2.00000 47 -19.2224 2.00000 48 -19.2085 2.00000 49 -19.1850 2.00000 50 -19.1551 2.00000 51 -19.1009 2.00000 52 -19.0828 2.00000 53 -19.0782 2.00000 54 -19.0693 2.00000 55 -19.0200 2.00000 56 -19.0183 2.00000 57 -19.0175 2.00000 58 -19.0035 2.00000 59 -18.9703 2.00000 60 -18.9456 2.00000 61 -18.9108 2.00000 62 -18.8831 2.00000 63 -13.5233 2.00000 64 -13.5233 2.00000 65 -12.9772 2.00000 66 -12.9766 2.00000 67 -12.9305 2.00000 68 -12.9301 2.00000 69 -12.8384 2.00000 70 -12.8380 2.00000 71 -11.7243 2.00000 72 -11.7239 2.00000 73 -11.7206 2.00000 74 -11.7200 2.00000 75 -11.6937 2.00000 76 -11.6936 2.00000 77 -11.4107 2.00000 78 -11.4105 2.00000 79 -11.3813 2.00000 80 -11.3810 2.00000 81 -11.3710 2.00000 82 -11.3706 2.00000 83 -11.3438 2.00000 84 -11.3438 2.00000 85 -11.3140 2.00000 86 -11.3140 2.00000 87 -11.2848 2.00000 88 -11.2848 2.00000 89 -11.2592 2.00000 90 -11.2589 2.00000 91 -11.2557 2.00000 92 -11.2556 2.00000 93 -11.2436 2.00000 94 -11.2436 2.00000 95 -9.5803 2.00000 96 -9.4553 2.00000 97 -9.3735 2.00000 98 -9.2555 2.00000 99 -9.1741 2.00000 100 -9.0574 2.00000 101 -8.9591 2.00000 102 -8.8495 2.00000 103 -8.0964 2.00000 104 -7.9796 2.00000 105 -7.9321 2.00000 106 -7.8356 2.00000 107 -7.8206 2.00000 108 -7.8106 2.00000 109 -7.7654 2.00000 110 -7.7649 2.00000 111 -7.7024 2.00000 112 -7.6999 2.00000 113 -7.5956 2.00000 114 -7.5928 2.00000 115 -7.5854 2.00000 116 -7.5765 2.00000 117 -7.5392 2.00000 118 -7.5339 2.00000 119 -7.4701 2.00000 120 -7.4619 2.00000 121 -7.3931 2.00000 122 -7.3427 2.00000 123 -7.2759 2.00000 124 -7.2146 2.00000 125 -7.1601 2.00000 126 -7.1207 2.00000 127 -7.0923 2.00000 128 -7.0809 2.00000 129 -6.8614 2.00000 130 -6.8478 2.00000 131 -6.8106 2.00000 132 -6.7688 2.00000 133 -6.7227 2.00000 134 -6.6794 2.00000 135 -6.6769 2.00000 136 -6.6271 2.00000 137 -6.5666 2.00000 138 -6.5319 2.00000 139 -6.4807 2.00000 140 -6.3916 2.00000 141 -6.3740 2.00000 142 -6.3656 2.00000 143 -6.2346 2.00000 144 -6.2324 2.00000 145 -6.0939 2.00000 146 -6.0766 2.00000 147 -5.8886 2.00000 148 -5.8662 2.00000 149 -5.4832 2.00000 150 -5.4673 2.00000 151 -5.3290 2.00000 152 -5.2834 2.00000 153 -5.0738 2.00000 154 -5.0569 2.00000 155 -5.0318 2.00000 156 -4.9799 2.00000 157 -4.9016 2.00000 158 -4.8700 2.00000 159 -4.7146 2.00000 160 -4.7105 2.00000 161 -4.6188 2.00000 162 -4.5961 2.00000 163 -4.5607 2.00000 164 -4.5421 2.00000 165 -4.4749 2.00000 166 -4.4657 2.00000 167 -4.2991 2.00000 168 -4.2731 2.00000 169 -3.9394 2.00000 170 -3.8654 2.00000 171 -3.8024 2.00000 172 -3.7775 2.00000 173 -3.7486 2.00000 174 -3.7194 2.00000 175 -3.6690 2.00000 176 -3.6451 2.00000 177 -3.5798 2.00000 178 -3.5717 2.00000 179 -3.5366 2.00000 180 -3.5106 2.00000 181 -3.4036 2.00000 182 -3.3949 2.00000 183 -3.3752 2.00000 184 -3.3578 2.00000 185 -3.3136 2.00000 186 -3.3089 2.00000 187 -3.2949 2.00000 188 -3.2855 2.00000 189 -3.2458 2.00000 190 -3.2298 2.00000 191 -3.1811 2.00000 192 -3.1044 2.00000 193 -3.0984 2.00000 194 -3.0687 2.00000 195 -3.0490 2.00000 196 -3.0202 2.00000 197 -3.0102 2.00000 198 -2.9712 2.00000 199 -2.9205 2.00000 200 -2.8683 2.00000 201 -2.8341 2.00000 202 -2.8207 2.00000 203 -2.7295 2.00000 204 -2.7291 2.00000 205 -2.7102 2.00000 206 -2.6994 2.00000 207 -2.6741 2.00000 208 -2.6596 2.00000 209 -2.5551 2.00000 210 -2.5228 2.00000 211 -2.4268 2.00000 212 -2.4237 2.00000 213 -2.3696 2.00000 214 -2.3632 2.00000 215 -2.3220 2.00000 216 -2.3034 2.00000 217 -2.2944 2.00000 218 -2.2650 2.00000 219 -2.2240 2.00000 220 -2.1196 2.00000 221 -2.0979 2.00000 222 -2.0664 2.00000 223 -2.0447 2.00000 224 -1.9422 2.00000 225 -1.9387 2.00000 226 -1.9197 2.00000 227 -1.9098 2.00000 228 -1.8959 2.00000 229 -1.6936 2.00000 230 -1.6911 2.00000 231 -1.6614 2.00000 232 -1.6527 2.00000 233 -1.6419 2.00000 234 -1.5936 2.00000 235 -1.5344 2.00000 236 -1.5331 2.00000 237 -1.4375 2.00000 238 -1.4189 2.00000 239 -1.3974 2.00000 240 -1.3383 2.00000 241 -1.3359 2.00000 242 -1.3095 2.00000 243 -1.2858 2.00000 244 -1.2821 2.00000 245 -1.2735 2.00000 246 -1.2441 2.00000 247 -1.2297 2.00000 248 -1.2145 2.00000 249 -1.1872 2.00000 250 -1.1581 2.00000 251 -1.1467 2.00000 252 -1.1183 2.00000 253 -1.1090 2.00000 254 -1.1068 2.00000 255 -1.0694 2.00000 256 -1.0649 2.00000 257 -1.0509 2.00000 258 -1.0268 2.00000 259 -1.0252 2.00000 260 -1.0007 2.00000 261 -1.0003 2.00000 262 -0.9764 2.00000 263 -0.9634 2.00000 264 -0.9623 2.00000 265 -0.9423 2.00000 266 -0.9266 2.00000 267 -0.9178 2.00000 268 -0.9072 2.00000 269 -0.8766 2.00000 270 -0.8659 2.00000 271 -0.8406 2.00000 272 -0.8083 2.00000 273 -0.8045 2.00000 274 -0.7818 2.00000 275 -0.7261 2.00000 276 -0.7037 2.00000 277 -0.6934 2.00000 278 -0.6541 2.00000 279 -0.4997 2.00000 280 -0.4891 2.00000 281 4.8299 0.00000 282 4.9866 0.00000 283 5.9059 0.00000 284 5.9806 0.00000 285 6.2690 0.00000 286 6.4392 0.00000 287 6.4593 0.00000 288 6.5371 0.00000 289 6.6978 0.00000 290 6.7990 0.00000 291 6.9413 0.00000 292 7.0151 0.00000 293 7.0742 0.00000 294 7.0821 0.00000 295 7.0914 0.00000 296 7.1988 0.00000 297 7.2272 0.00000 298 7.3388 0.00000 299 7.3569 0.00000 300 7.3691 0.00000 301 7.4356 0.00000 302 7.4430 0.00000 303 7.5384 0.00000 304 7.5869 0.00000 305 7.6161 0.00000 306 7.6592 0.00000 307 7.6939 0.00000 308 7.7052 0.00000 309 7.7152 0.00000 310 7.7659 0.00000 311 7.7787 0.00000 312 7.8188 0.00000 313 7.8495 0.00000 314 7.8719 0.00000 315 7.9066 0.00000 316 7.9437 0.00000 317 7.9646 0.00000 318 8.0166 0.00000 319 8.0393 0.00000 320 8.0729 0.00000 321 8.1046 0.00000 322 8.1622 0.00000 323 8.1628 0.00000 324 8.2137 0.00000 325 8.2676 0.00000 326 8.2753 0.00000 327 8.3063 0.00000 328 8.3100 0.00000 329 8.3756 0.00000 330 8.3803 0.00000 331 8.3913 0.00000 332 8.4401 0.00000 333 8.4757 0.00000 334 8.5151 0.00000 335 8.5682 0.00000 336 8.5975 0.00000 337 8.6017 0.00000 338 8.6470 0.00000 339 8.6949 0.00000 340 8.7424 0.00000 341 8.7612 0.00000 342 8.7640 0.00000 343 8.7856 0.00000 344 8.8048 0.00000 345 8.8175 0.00000 346 8.8645 0.00000 347 8.9270 0.00000 348 8.9707 0.00000 349 8.9713 0.00000 350 9.0068 0.00000 351 9.0306 0.00000 352 9.0580 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2205 2.00000 2 -28.2205 2.00000 3 -27.8786 2.00000 4 -27.8786 2.00000 5 -27.7710 2.00000 6 -27.7709 2.00000 7 -27.7649 2.00000 8 -27.7648 2.00000 9 -23.5470 2.00000 10 -23.5409 2.00000 11 -23.4853 2.00000 12 -23.4789 2.00000 13 -23.2631 2.00000 14 -23.2558 2.00000 15 -23.2008 2.00000 16 -23.1981 2.00000 17 -20.0640 2.00000 18 -20.0399 2.00000 19 -19.9963 2.00000 20 -19.9771 2.00000 21 -19.9078 2.00000 22 -19.8996 2.00000 23 -19.8986 2.00000 24 -19.8900 2.00000 25 -19.8231 2.00000 26 -19.8067 2.00000 27 -19.8033 2.00000 28 -19.8007 2.00000 29 -19.7037 2.00000 30 -19.7009 2.00000 31 -19.6846 2.00000 32 -19.6653 2.00000 33 -19.6651 2.00000 34 -19.6560 2.00000 35 -19.6479 2.00000 36 -19.6386 2.00000 37 -19.3990 2.00000 38 -19.3640 2.00000 39 -19.3519 2.00000 40 -19.3471 2.00000 41 -19.3205 2.00000 42 -19.3023 2.00000 43 -19.2947 2.00000 44 -19.2896 2.00000 45 -19.2707 2.00000 46 -19.2663 2.00000 47 -19.2280 2.00000 48 -19.2005 2.00000 49 -19.1807 2.00000 50 -19.1614 2.00000 51 -19.1021 2.00000 52 -19.0828 2.00000 53 -19.0777 2.00000 54 -19.0688 2.00000 55 -19.0197 2.00000 56 -19.0191 2.00000 57 -19.0177 2.00000 58 -19.0026 2.00000 59 -18.9704 2.00000 60 -18.9454 2.00000 61 -18.9107 2.00000 62 -18.8833 2.00000 63 -13.5239 2.00000 64 -13.5226 2.00000 65 -12.9798 2.00000 66 -12.9740 2.00000 67 -12.9315 2.00000 68 -12.9289 2.00000 69 -12.8403 2.00000 70 -12.8363 2.00000 71 -11.7246 2.00000 72 -11.7238 2.00000 73 -11.7205 2.00000 74 -11.7201 2.00000 75 -11.6938 2.00000 76 -11.6935 2.00000 77 -11.4119 2.00000 78 -11.4090 2.00000 79 -11.3815 2.00000 80 -11.3790 2.00000 81 -11.3726 2.00000 82 -11.3715 2.00000 83 -11.3473 2.00000 84 -11.3395 2.00000 85 -11.3162 2.00000 86 -11.3128 2.00000 87 -11.2869 2.00000 88 -11.2827 2.00000 89 -11.2609 2.00000 90 -11.2564 2.00000 91 -11.2562 2.00000 92 -11.2557 2.00000 93 -11.2443 2.00000 94 -11.2430 2.00000 95 -9.5926 2.00000 96 -9.4159 2.00000 97 -9.3800 2.00000 98 -9.2335 2.00000 99 -9.2173 2.00000 100 -9.0376 2.00000 101 -9.0248 2.00000 102 -8.7976 2.00000 103 -8.0984 2.00000 104 -7.9858 2.00000 105 -7.9090 2.00000 106 -7.8643 2.00000 107 -7.8264 2.00000 108 -7.8093 2.00000 109 -7.7788 2.00000 110 -7.7627 2.00000 111 -7.7236 2.00000 112 -7.6289 2.00000 113 -7.6119 2.00000 114 -7.6089 2.00000 115 -7.5877 2.00000 116 -7.5655 2.00000 117 -7.5364 2.00000 118 -7.5212 2.00000 119 -7.4677 2.00000 120 -7.4455 2.00000 121 -7.3899 2.00000 122 -7.3705 2.00000 123 -7.3236 2.00000 124 -7.2196 2.00000 125 -7.1181 2.00000 126 -7.1172 2.00000 127 -7.0941 2.00000 128 -7.0294 2.00000 129 -6.9487 2.00000 130 -6.8862 2.00000 131 -6.7452 2.00000 132 -6.7424 2.00000 133 -6.7335 2.00000 134 -6.6894 2.00000 135 -6.6499 2.00000 136 -6.6444 2.00000 137 -6.5736 2.00000 138 -6.5409 2.00000 139 -6.4863 2.00000 140 -6.3827 2.00000 141 -6.3744 2.00000 142 -6.3588 2.00000 143 -6.2428 2.00000 144 -6.2271 2.00000 145 -6.1035 2.00000 146 -6.0647 2.00000 147 -5.8805 2.00000 148 -5.8752 2.00000 149 -5.5156 2.00000 150 -5.4170 2.00000 151 -5.3493 2.00000 152 -5.2801 2.00000 153 -5.0907 2.00000 154 -5.0684 2.00000 155 -4.9886 2.00000 156 -4.9868 2.00000 157 -4.9269 2.00000 158 -4.8236 2.00000 159 -4.7573 2.00000 160 -4.7045 2.00000 161 -4.6331 2.00000 162 -4.5816 2.00000 163 -4.5655 2.00000 164 -4.5137 2.00000 165 -4.4873 2.00000 166 -4.4741 2.00000 167 -4.3040 2.00000 168 -4.2703 2.00000 169 -3.9555 2.00000 170 -3.8438 2.00000 171 -3.8233 2.00000 172 -3.7775 2.00000 173 -3.7420 2.00000 174 -3.7351 2.00000 175 -3.6350 2.00000 176 -3.6206 2.00000 177 -3.6138 2.00000 178 -3.5530 2.00000 179 -3.5364 2.00000 180 -3.5243 2.00000 181 -3.4326 2.00000 182 -3.3911 2.00000 183 -3.3742 2.00000 184 -3.3575 2.00000 185 -3.3275 2.00000 186 -3.3021 2.00000 187 -3.2890 2.00000 188 -3.2721 2.00000 189 -3.2381 2.00000 190 -3.2259 2.00000 191 -3.1796 2.00000 192 -3.1385 2.00000 193 -3.1065 2.00000 194 -3.0687 2.00000 195 -3.0294 2.00000 196 -3.0079 2.00000 197 -2.9977 2.00000 198 -2.9483 2.00000 199 -2.9281 2.00000 200 -2.8645 2.00000 201 -2.8457 2.00000 202 -2.7964 2.00000 203 -2.7348 2.00000 204 -2.7298 2.00000 205 -2.7257 2.00000 206 -2.6958 2.00000 207 -2.6915 2.00000 208 -2.6451 2.00000 209 -2.5670 2.00000 210 -2.5153 2.00000 211 -2.4520 2.00000 212 -2.4057 2.00000 213 -2.3556 2.00000 214 -2.3555 2.00000 215 -2.3494 2.00000 216 -2.3019 2.00000 217 -2.2989 2.00000 218 -2.2248 2.00000 219 -2.1966 2.00000 220 -2.1590 2.00000 221 -2.0772 2.00000 222 -2.0709 2.00000 223 -2.0616 2.00000 224 -1.9481 2.00000 225 -1.9456 2.00000 226 -1.9349 2.00000 227 -1.9140 2.00000 228 -1.8882 2.00000 229 -1.6912 2.00000 230 -1.6830 2.00000 231 -1.6571 2.00000 232 -1.6549 2.00000 233 -1.6475 2.00000 234 -1.5917 2.00000 235 -1.5379 2.00000 236 -1.5269 2.00000 237 -1.4311 2.00000 238 -1.4149 2.00000 239 -1.4106 2.00000 240 -1.3627 2.00000 241 -1.3435 2.00000 242 -1.2991 2.00000 243 -1.2961 2.00000 244 -1.2902 2.00000 245 -1.2642 2.00000 246 -1.2602 2.00000 247 -1.2072 2.00000 248 -1.1920 2.00000 249 -1.1814 2.00000 250 -1.1599 2.00000 251 -1.1521 2.00000 252 -1.1189 2.00000 253 -1.1155 2.00000 254 -1.0991 2.00000 255 -1.0639 2.00000 256 -1.0474 2.00000 257 -1.0438 2.00000 258 -1.0381 2.00000 259 -1.0362 2.00000 260 -1.0221 2.00000 261 -1.0058 2.00000 262 -0.9998 2.00000 263 -0.9641 2.00000 264 -0.9450 2.00000 265 -0.9310 2.00000 266 -0.9303 2.00000 267 -0.9232 2.00000 268 -0.8869 2.00000 269 -0.8631 2.00000 270 -0.8568 2.00000 271 -0.8428 2.00000 272 -0.8347 2.00000 273 -0.8039 2.00000 274 -0.7839 2.00000 275 -0.7230 2.00000 276 -0.7106 2.00000 277 -0.6915 2.00000 278 -0.6596 2.00000 279 -0.4964 2.00000 280 -0.4829 2.00000 281 5.0231 0.00000 282 5.1816 0.00000 283 5.2614 0.00000 284 5.7977 0.00000 285 6.3801 0.00000 286 6.4317 0.00000 287 6.6488 0.00000 288 6.7142 0.00000 289 6.8123 0.00000 290 6.8809 0.00000 291 6.9091 0.00000 292 6.9567 0.00000 293 7.0753 0.00000 294 7.1609 0.00000 295 7.1738 0.00000 296 7.1867 0.00000 297 7.2120 0.00000 298 7.2431 0.00000 299 7.2881 0.00000 300 7.3340 0.00000 301 7.4007 0.00000 302 7.5457 0.00000 303 7.5494 0.00000 304 7.6022 0.00000 305 7.6393 0.00000 306 7.6668 0.00000 307 7.7061 0.00000 308 7.7226 0.00000 309 7.7344 0.00000 310 7.7381 0.00000 311 7.8120 0.00000 312 7.8197 0.00000 313 7.8299 0.00000 314 7.8763 0.00000 315 7.8803 0.00000 316 7.9315 0.00000 317 7.9416 0.00000 318 7.9537 0.00000 319 7.9551 0.00000 320 8.0592 0.00000 321 8.0787 0.00000 322 8.1196 0.00000 323 8.2230 0.00000 324 8.2430 0.00000 325 8.2527 0.00000 326 8.2869 0.00000 327 8.3008 0.00000 328 8.3040 0.00000 329 8.3950 0.00000 330 8.4396 0.00000 331 8.4398 0.00000 332 8.4832 0.00000 333 8.5018 0.00000 334 8.5453 0.00000 335 8.5585 0.00000 336 8.5586 0.00000 337 8.5895 0.00000 338 8.6032 0.00000 339 8.6563 0.00000 340 8.6574 0.00000 341 8.6967 0.00000 342 8.7073 0.00000 343 8.7383 0.00000 344 8.8342 0.00000 345 8.8453 0.00000 346 8.8558 0.00000 347 8.8639 0.00000 348 8.9131 0.00000 349 8.9336 0.00000 350 9.0036 0.00000 351 9.0126 0.00000 352 9.0481 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2206 2.00000 2 -28.2205 2.00000 3 -27.8786 2.00000 4 -27.8786 2.00000 5 -27.7710 2.00000 6 -27.7709 2.00000 7 -27.7649 2.00000 8 -27.7648 2.00000 9 -23.5482 2.00000 10 -23.5391 2.00000 11 -23.4836 2.00000 12 -23.4804 2.00000 13 -23.2626 2.00000 14 -23.2570 2.00000 15 -23.2018 2.00000 16 -23.1974 2.00000 17 -20.0693 2.00000 18 -20.0363 2.00000 19 -20.0128 2.00000 20 -19.9612 2.00000 21 -19.9129 2.00000 22 -19.8969 2.00000 23 -19.8936 2.00000 24 -19.8883 2.00000 25 -19.8201 2.00000 26 -19.8080 2.00000 27 -19.8024 2.00000 28 -19.7987 2.00000 29 -19.7038 2.00000 30 -19.7007 2.00000 31 -19.6847 2.00000 32 -19.6844 2.00000 33 -19.6649 2.00000 34 -19.6515 2.00000 35 -19.6472 2.00000 36 -19.6303 2.00000 37 -19.3981 2.00000 38 -19.3593 2.00000 39 -19.3533 2.00000 40 -19.3437 2.00000 41 -19.3119 2.00000 42 -19.3108 2.00000 43 -19.2944 2.00000 44 -19.2906 2.00000 45 -19.2689 2.00000 46 -19.2637 2.00000 47 -19.2172 2.00000 48 -19.2093 2.00000 49 -19.1965 2.00000 50 -19.1529 2.00000 51 -19.0999 2.00000 52 -19.0859 2.00000 53 -19.0799 2.00000 54 -19.0690 2.00000 55 -19.0214 2.00000 56 -19.0208 2.00000 57 -19.0179 2.00000 58 -19.0041 2.00000 59 -18.9696 2.00000 60 -18.9450 2.00000 61 -18.9110 2.00000 62 -18.8833 2.00000 63 -13.5259 2.00000 64 -13.5254 2.00000 65 -12.9813 2.00000 66 -12.9756 2.00000 67 -12.9240 2.00000 68 -12.9228 2.00000 69 -12.8406 2.00000 70 -12.8356 2.00000 71 -11.7250 2.00000 72 -11.7244 2.00000 73 -11.7214 2.00000 74 -11.7198 2.00000 75 -11.6962 2.00000 76 -11.6956 2.00000 77 -11.4123 2.00000 78 -11.4091 2.00000 79 -11.3826 2.00000 80 -11.3789 2.00000 81 -11.3719 2.00000 82 -11.3715 2.00000 83 -11.3481 2.00000 84 -11.3406 2.00000 85 -11.3165 2.00000 86 -11.3119 2.00000 87 -11.2871 2.00000 88 -11.2829 2.00000 89 -11.2597 2.00000 90 -11.2571 2.00000 91 -11.2567 2.00000 92 -11.2559 2.00000 93 -11.2445 2.00000 94 -11.2425 2.00000 95 -9.5470 2.00000 96 -9.3580 2.00000 97 -9.3428 2.00000 98 -9.2800 2.00000 99 -9.1668 2.00000 100 -9.0802 2.00000 101 -9.0605 2.00000 102 -8.9019 2.00000 103 -8.0596 2.00000 104 -8.0414 2.00000 105 -7.9743 2.00000 106 -7.8488 2.00000 107 -7.8391 2.00000 108 -7.8218 2.00000 109 -7.7560 2.00000 110 -7.7240 2.00000 111 -7.7130 2.00000 112 -7.6621 2.00000 113 -7.6319 2.00000 114 -7.6200 2.00000 115 -7.6059 2.00000 116 -7.5661 2.00000 117 -7.5241 2.00000 118 -7.5025 2.00000 119 -7.4526 2.00000 120 -7.4407 2.00000 121 -7.4286 2.00000 122 -7.3106 2.00000 123 -7.3060 2.00000 124 -7.2309 2.00000 125 -7.1904 2.00000 126 -7.0953 2.00000 127 -7.0212 2.00000 128 -7.0094 2.00000 129 -6.8667 2.00000 130 -6.8633 2.00000 131 -6.8197 2.00000 132 -6.7766 2.00000 133 -6.6975 2.00000 134 -6.6954 2.00000 135 -6.6739 2.00000 136 -6.6360 2.00000 137 -6.5177 2.00000 138 -6.4903 2.00000 139 -6.4702 2.00000 140 -6.4274 2.00000 141 -6.4146 2.00000 142 -6.3010 2.00000 143 -6.2974 2.00000 144 -6.2662 2.00000 145 -6.0898 2.00000 146 -6.0778 2.00000 147 -5.8911 2.00000 148 -5.8548 2.00000 149 -5.4999 2.00000 150 -5.4346 2.00000 151 -5.2892 2.00000 152 -5.2729 2.00000 153 -5.1229 2.00000 154 -5.0543 2.00000 155 -5.0063 2.00000 156 -4.9798 2.00000 157 -4.9575 2.00000 158 -4.8084 2.00000 159 -4.7137 2.00000 160 -4.6818 2.00000 161 -4.6658 2.00000 162 -4.6271 2.00000 163 -4.5965 2.00000 164 -4.5055 2.00000 165 -4.4549 2.00000 166 -4.4174 2.00000 167 -4.3810 2.00000 168 -4.3545 2.00000 169 -3.9150 2.00000 170 -3.9076 2.00000 171 -3.8606 2.00000 172 -3.7489 2.00000 173 -3.7250 2.00000 174 -3.7026 2.00000 175 -3.6108 2.00000 176 -3.5862 2.00000 177 -3.5266 2.00000 178 -3.4657 2.00000 179 -3.4606 2.00000 180 -3.4490 2.00000 181 -3.4473 2.00000 182 -3.3737 2.00000 183 -3.3499 2.00000 184 -3.3394 2.00000 185 -3.3101 2.00000 186 -3.3078 2.00000 187 -3.2722 2.00000 188 -3.2639 2.00000 189 -3.2565 2.00000 190 -3.2118 2.00000 191 -3.2002 2.00000 192 -3.1841 2.00000 193 -3.1398 2.00000 194 -3.0912 2.00000 195 -3.0743 2.00000 196 -3.0321 2.00000 197 -3.0175 2.00000 198 -2.9988 2.00000 199 -2.9481 2.00000 200 -2.9181 2.00000 201 -2.8713 2.00000 202 -2.7936 2.00000 203 -2.7834 2.00000 204 -2.7727 2.00000 205 -2.7574 2.00000 206 -2.7513 2.00000 207 -2.6871 2.00000 208 -2.6715 2.00000 209 -2.5426 2.00000 210 -2.5274 2.00000 211 -2.4312 2.00000 212 -2.3886 2.00000 213 -2.3882 2.00000 214 -2.3551 2.00000 215 -2.3322 2.00000 216 -2.3124 2.00000 217 -2.2814 2.00000 218 -2.1549 2.00000 219 -2.1410 2.00000 220 -2.1191 2.00000 221 -2.0910 2.00000 222 -2.0722 2.00000 223 -2.0202 2.00000 224 -1.9452 2.00000 225 -1.9228 2.00000 226 -1.9216 2.00000 227 -1.9201 2.00000 228 -1.9155 2.00000 229 -1.6715 2.00000 230 -1.6640 2.00000 231 -1.6546 2.00000 232 -1.6472 2.00000 233 -1.6463 2.00000 234 -1.6112 2.00000 235 -1.5583 2.00000 236 -1.5453 2.00000 237 -1.4506 2.00000 238 -1.4258 2.00000 239 -1.4034 2.00000 240 -1.3394 2.00000 241 -1.3232 2.00000 242 -1.3006 2.00000 243 -1.2948 2.00000 244 -1.2800 2.00000 245 -1.2796 2.00000 246 -1.2428 2.00000 247 -1.2116 2.00000 248 -1.1984 2.00000 249 -1.1960 2.00000 250 -1.1557 2.00000 251 -1.1219 2.00000 252 -1.1124 2.00000 253 -1.1048 2.00000 254 -1.0811 2.00000 255 -1.0789 2.00000 256 -1.0613 2.00000 257 -1.0577 2.00000 258 -1.0536 2.00000 259 -1.0444 2.00000 260 -1.0179 2.00000 261 -1.0004 2.00000 262 -0.9938 2.00000 263 -0.9833 2.00000 264 -0.9694 2.00000 265 -0.9570 2.00000 266 -0.9554 2.00000 267 -0.9115 2.00000 268 -0.8967 2.00000 269 -0.8897 2.00000 270 -0.8650 2.00000 271 -0.8578 2.00000 272 -0.8084 2.00000 273 -0.8075 2.00000 274 -0.7960 2.00000 275 -0.7345 2.00000 276 -0.7028 2.00000 277 -0.6994 2.00000 278 -0.6885 2.00000 279 -0.4949 2.00000 280 -0.4729 2.00000 281 5.0457 0.00000 282 5.2585 0.00000 283 6.0134 0.00000 284 6.0440 0.00000 285 6.1261 0.00000 286 6.2519 0.00000 287 6.4123 0.00000 288 6.5901 0.00000 289 6.5919 0.00000 290 6.6527 0.00000 291 6.8513 0.00000 292 6.8578 0.00000 293 6.8938 0.00000 294 6.9888 0.00000 295 7.1039 0.00000 296 7.1328 0.00000 297 7.1834 0.00000 298 7.1903 0.00000 299 7.2112 0.00000 300 7.3826 0.00000 301 7.4216 0.00000 302 7.4569 0.00000 303 7.5300 0.00000 304 7.5748 0.00000 305 7.6148 0.00000 306 7.6294 0.00000 307 7.6796 0.00000 308 7.7232 0.00000 309 7.7651 0.00000 310 7.8422 0.00000 311 7.8549 0.00000 312 7.8705 0.00000 313 7.8790 0.00000 314 7.8999 0.00000 315 7.9214 0.00000 316 7.9810 0.00000 317 8.0331 0.00000 318 8.0767 0.00000 319 8.0806 0.00000 320 8.1135 0.00000 321 8.1734 0.00000 322 8.1795 0.00000 323 8.2278 0.00000 324 8.2336 0.00000 325 8.3097 0.00000 326 8.3106 0.00000 327 8.3576 0.00000 328 8.3914 0.00000 329 8.3954 0.00000 330 8.4140 0.00000 331 8.4172 0.00000 332 8.5359 0.00000 333 8.5709 0.00000 334 8.5837 0.00000 335 8.5989 0.00000 336 8.6243 0.00000 337 8.6320 0.00000 338 8.6918 0.00000 339 8.6990 0.00000 340 8.7068 0.00000 341 8.7191 0.00000 342 8.7677 0.00000 343 8.7712 0.00000 344 8.7833 0.00000 345 8.8871 0.00000 346 8.8884 0.00000 347 8.9120 0.00000 348 8.9164 0.00000 349 8.9507 0.00000 350 8.9641 0.00000 351 9.0415 0.00000 352 9.0714 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2205 2.00000 2 -28.2205 2.00000 3 -27.8786 2.00000 4 -27.8786 2.00000 5 -27.7709 2.00000 6 -27.7709 2.00000 7 -27.7648 2.00000 8 -27.7648 2.00000 9 -23.5475 2.00000 10 -23.5398 2.00000 11 -23.4844 2.00000 12 -23.4796 2.00000 13 -23.2631 2.00000 14 -23.2566 2.00000 15 -23.2014 2.00000 16 -23.1978 2.00000 17 -20.0689 2.00000 18 -20.0363 2.00000 19 -20.0133 2.00000 20 -19.9613 2.00000 21 -19.9088 2.00000 22 -19.8968 2.00000 23 -19.8944 2.00000 24 -19.8919 2.00000 25 -19.8143 2.00000 26 -19.8093 2.00000 27 -19.8039 2.00000 28 -19.8019 2.00000 29 -19.7026 2.00000 30 -19.7025 2.00000 31 -19.6873 2.00000 32 -19.6815 2.00000 33 -19.6627 2.00000 34 -19.6521 2.00000 35 -19.6495 2.00000 36 -19.6288 2.00000 37 -19.3957 2.00000 38 -19.3616 2.00000 39 -19.3533 2.00000 40 -19.3449 2.00000 41 -19.3161 2.00000 42 -19.3065 2.00000 43 -19.2928 2.00000 44 -19.2927 2.00000 45 -19.2687 2.00000 46 -19.2634 2.00000 47 -19.2225 2.00000 48 -19.2052 2.00000 49 -19.1884 2.00000 50 -19.1588 2.00000 51 -19.1004 2.00000 52 -19.0854 2.00000 53 -19.0806 2.00000 54 -19.0683 2.00000 55 -19.0225 2.00000 56 -19.0200 2.00000 57 -19.0184 2.00000 58 -19.0033 2.00000 59 -18.9697 2.00000 60 -18.9449 2.00000 61 -18.9109 2.00000 62 -18.8835 2.00000 63 -13.5258 2.00000 64 -13.5256 2.00000 65 -12.9786 2.00000 66 -12.9784 2.00000 67 -12.9235 2.00000 68 -12.9232 2.00000 69 -12.8380 2.00000 70 -12.8379 2.00000 71 -11.7250 2.00000 72 -11.7246 2.00000 73 -11.7208 2.00000 74 -11.7202 2.00000 75 -11.6960 2.00000 76 -11.6958 2.00000 77 -11.4108 2.00000 78 -11.4108 2.00000 79 -11.3819 2.00000 80 -11.3815 2.00000 81 -11.3710 2.00000 82 -11.3706 2.00000 83 -11.3447 2.00000 84 -11.3447 2.00000 85 -11.3140 2.00000 86 -11.3140 2.00000 87 -11.2850 2.00000 88 -11.2849 2.00000 89 -11.2586 2.00000 90 -11.2584 2.00000 91 -11.2564 2.00000 92 -11.2563 2.00000 93 -11.2435 2.00000 94 -11.2434 2.00000 95 -9.5470 2.00000 96 -9.3575 2.00000 97 -9.3419 2.00000 98 -9.2730 2.00000 99 -9.1686 2.00000 100 -9.0887 2.00000 101 -9.0631 2.00000 102 -8.8970 2.00000 103 -8.0597 2.00000 104 -8.0394 2.00000 105 -7.9770 2.00000 106 -7.8551 2.00000 107 -7.8443 2.00000 108 -7.7895 2.00000 109 -7.7595 2.00000 110 -7.7323 2.00000 111 -7.7213 2.00000 112 -7.7028 2.00000 113 -7.6418 2.00000 114 -7.5922 2.00000 115 -7.5762 2.00000 116 -7.5475 2.00000 117 -7.5302 2.00000 118 -7.5144 2.00000 119 -7.4577 2.00000 120 -7.4373 2.00000 121 -7.4152 2.00000 122 -7.3222 2.00000 123 -7.3079 2.00000 124 -7.2325 2.00000 125 -7.1995 2.00000 126 -7.0880 2.00000 127 -7.0224 2.00000 128 -7.0057 2.00000 129 -6.8818 2.00000 130 -6.8528 2.00000 131 -6.8181 2.00000 132 -6.7839 2.00000 133 -6.7049 2.00000 134 -6.6793 2.00000 135 -6.6713 2.00000 136 -6.6640 2.00000 137 -6.5049 2.00000 138 -6.4757 2.00000 139 -6.4517 2.00000 140 -6.4482 2.00000 141 -6.4113 2.00000 142 -6.3014 2.00000 143 -6.2875 2.00000 144 -6.2830 2.00000 145 -6.0891 2.00000 146 -6.0772 2.00000 147 -5.8816 2.00000 148 -5.8649 2.00000 149 -5.4775 2.00000 150 -5.4449 2.00000 151 -5.2968 2.00000 152 -5.2865 2.00000 153 -5.0889 2.00000 154 -5.0833 2.00000 155 -5.0233 2.00000 156 -4.9812 2.00000 157 -4.8863 2.00000 158 -4.8708 2.00000 159 -4.6872 2.00000 160 -4.6723 2.00000 161 -4.6642 2.00000 162 -4.6414 2.00000 163 -4.5632 2.00000 164 -4.5547 2.00000 165 -4.4537 2.00000 166 -4.4233 2.00000 167 -4.3860 2.00000 168 -4.3502 2.00000 169 -3.9187 2.00000 170 -3.9168 2.00000 171 -3.8476 2.00000 172 -3.7298 2.00000 173 -3.7264 2.00000 174 -3.7117 2.00000 175 -3.6181 2.00000 176 -3.5755 2.00000 177 -3.5129 2.00000 178 -3.4772 2.00000 179 -3.4646 2.00000 180 -3.4601 2.00000 181 -3.4545 2.00000 182 -3.3609 2.00000 183 -3.3486 2.00000 184 -3.3478 2.00000 185 -3.3196 2.00000 186 -3.2924 2.00000 187 -3.2895 2.00000 188 -3.2570 2.00000 189 -3.2352 2.00000 190 -3.2134 2.00000 191 -3.1984 2.00000 192 -3.1740 2.00000 193 -3.1496 2.00000 194 -3.0702 2.00000 195 -3.0644 2.00000 196 -3.0535 2.00000 197 -3.0044 2.00000 198 -2.9839 2.00000 199 -2.9286 2.00000 200 -2.9220 2.00000 201 -2.8675 2.00000 202 -2.8610 2.00000 203 -2.7922 2.00000 204 -2.7739 2.00000 205 -2.7534 2.00000 206 -2.7291 2.00000 207 -2.6928 2.00000 208 -2.6824 2.00000 209 -2.5366 2.00000 210 -2.5075 2.00000 211 -2.4249 2.00000 212 -2.4037 2.00000 213 -2.3679 2.00000 214 -2.3602 2.00000 215 -2.3408 2.00000 216 -2.3046 2.00000 217 -2.2855 2.00000 218 -2.1692 2.00000 219 -2.1637 2.00000 220 -2.0925 2.00000 221 -2.0877 2.00000 222 -2.0711 2.00000 223 -2.0267 2.00000 224 -1.9435 2.00000 225 -1.9375 2.00000 226 -1.9304 2.00000 227 -1.9271 2.00000 228 -1.9069 2.00000 229 -1.6763 2.00000 230 -1.6617 2.00000 231 -1.6544 2.00000 232 -1.6461 2.00000 233 -1.6275 2.00000 234 -1.6108 2.00000 235 -1.5631 2.00000 236 -1.5341 2.00000 237 -1.4603 2.00000 238 -1.4222 2.00000 239 -1.4024 2.00000 240 -1.3434 2.00000 241 -1.3254 2.00000 242 -1.3001 2.00000 243 -1.2933 2.00000 244 -1.2826 2.00000 245 -1.2740 2.00000 246 -1.2443 2.00000 247 -1.2384 2.00000 248 -1.1965 2.00000 249 -1.1666 2.00000 250 -1.1424 2.00000 251 -1.1406 2.00000 252 -1.1308 2.00000 253 -1.1122 2.00000 254 -1.1068 2.00000 255 -1.0945 2.00000 256 -1.0610 2.00000 257 -1.0535 2.00000 258 -1.0243 2.00000 259 -1.0139 2.00000 260 -1.0121 2.00000 261 -0.9823 2.00000 262 -0.9737 2.00000 263 -0.9641 2.00000 264 -0.9619 2.00000 265 -0.9582 2.00000 266 -0.9489 2.00000 267 -0.9456 2.00000 268 -0.9225 2.00000 269 -0.8760 2.00000 270 -0.8719 2.00000 271 -0.8491 2.00000 272 -0.8392 2.00000 273 -0.8013 2.00000 274 -0.7985 2.00000 275 -0.7633 2.00000 276 -0.7093 2.00000 277 -0.6956 2.00000 278 -0.6489 2.00000 279 -0.4962 2.00000 280 -0.4873 2.00000 281 5.2193 0.00000 282 5.5146 0.00000 283 5.5837 0.00000 284 5.6644 0.00000 285 6.1894 0.00000 286 6.2462 0.00000 287 6.4228 0.00000 288 6.5804 0.00000 289 6.5860 0.00000 290 6.7088 0.00000 291 6.8920 0.00000 292 6.8958 0.00000 293 7.0168 0.00000 294 7.1195 0.00000 295 7.1490 0.00000 296 7.1620 0.00000 297 7.1886 0.00000 298 7.2849 0.00000 299 7.3225 0.00000 300 7.3413 0.00000 301 7.4246 0.00000 302 7.4580 0.00000 303 7.4595 0.00000 304 7.6052 0.00000 305 7.6340 0.00000 306 7.6369 0.00000 307 7.7108 0.00000 308 7.7129 0.00000 309 7.7181 0.00000 310 7.7535 0.00000 311 7.8210 0.00000 312 7.8691 0.00000 313 7.8718 0.00000 314 7.9046 0.00000 315 7.9545 0.00000 316 7.9857 0.00000 317 8.0058 0.00000 318 8.0114 0.00000 319 8.0695 0.00000 320 8.0963 0.00000 321 8.1507 0.00000 322 8.2029 0.00000 323 8.2419 0.00000 324 8.2446 0.00000 325 8.2636 0.00000 326 8.3111 0.00000 327 8.3237 0.00000 328 8.3430 0.00000 329 8.3896 0.00000 330 8.4091 0.00000 331 8.4465 0.00000 332 8.4491 0.00000 333 8.4657 0.00000 334 8.5490 0.00000 335 8.5777 0.00000 336 8.6117 0.00000 337 8.6288 0.00000 338 8.6520 0.00000 339 8.6670 0.00000 340 8.7273 0.00000 341 8.7443 0.00000 342 8.7937 0.00000 343 8.8412 0.00000 344 8.8733 0.00000 345 8.8865 0.00000 346 8.9070 0.00000 347 8.9483 0.00000 348 8.9618 0.00000 349 8.9801 0.00000 350 9.0184 0.00000 351 9.0238 0.00000 352 9.0608 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2205 2.00000 2 -28.2205 2.00000 3 -27.8786 2.00000 4 -27.8786 2.00000 5 -27.7710 2.00000 6 -27.7709 2.00000 7 -27.7649 2.00000 8 -27.7648 2.00000 9 -23.5467 2.00000 10 -23.5406 2.00000 11 -23.4852 2.00000 12 -23.4788 2.00000 13 -23.2635 2.00000 14 -23.2562 2.00000 15 -23.2009 2.00000 16 -23.1983 2.00000 17 -20.0691 2.00000 18 -20.0366 2.00000 19 -20.0131 2.00000 20 -19.9596 2.00000 21 -19.9030 2.00000 22 -19.9013 2.00000 23 -19.8962 2.00000 24 -19.8939 2.00000 25 -19.8105 2.00000 26 -19.8075 2.00000 27 -19.8059 2.00000 28 -19.8044 2.00000 29 -19.7041 2.00000 30 -19.7015 2.00000 31 -19.6889 2.00000 32 -19.6792 2.00000 33 -19.6615 2.00000 34 -19.6546 2.00000 35 -19.6501 2.00000 36 -19.6272 2.00000 37 -19.3930 2.00000 38 -19.3634 2.00000 39 -19.3535 2.00000 40 -19.3462 2.00000 41 -19.3208 2.00000 42 -19.3024 2.00000 43 -19.2947 2.00000 44 -19.2906 2.00000 45 -19.2686 2.00000 46 -19.2634 2.00000 47 -19.2273 2.00000 48 -19.1970 2.00000 49 -19.1859 2.00000 50 -19.1625 2.00000 51 -19.1011 2.00000 52 -19.0857 2.00000 53 -19.0811 2.00000 54 -19.0681 2.00000 55 -19.0234 2.00000 56 -19.0191 2.00000 57 -19.0189 2.00000 58 -19.0025 2.00000 59 -18.9696 2.00000 60 -18.9448 2.00000 61 -18.9108 2.00000 62 -18.8838 2.00000 63 -13.5261 2.00000 64 -13.5252 2.00000 65 -12.9810 2.00000 66 -12.9759 2.00000 67 -12.9245 2.00000 68 -12.9221 2.00000 69 -12.8406 2.00000 70 -12.8354 2.00000 71 -11.7249 2.00000 72 -11.7247 2.00000 73 -11.7220 2.00000 74 -11.7191 2.00000 75 -11.6960 2.00000 76 -11.6957 2.00000 77 -11.4122 2.00000 78 -11.4092 2.00000 79 -11.3823 2.00000 80 -11.3796 2.00000 81 -11.3723 2.00000 82 -11.3715 2.00000 83 -11.3487 2.00000 84 -11.3400 2.00000 85 -11.3161 2.00000 86 -11.3127 2.00000 87 -11.2874 2.00000 88 -11.2825 2.00000 89 -11.2599 2.00000 90 -11.2573 2.00000 91 -11.2567 2.00000 92 -11.2557 2.00000 93 -11.2445 2.00000 94 -11.2424 2.00000 95 -9.5466 2.00000 96 -9.3567 2.00000 97 -9.3411 2.00000 98 -9.2651 2.00000 99 -9.1728 2.00000 100 -9.0922 2.00000 101 -9.0696 2.00000 102 -8.8923 2.00000 103 -8.0608 2.00000 104 -8.0382 2.00000 105 -7.9792 2.00000 106 -7.8648 2.00000 107 -7.8300 2.00000 108 -7.7826 2.00000 109 -7.7657 2.00000 110 -7.7609 2.00000 111 -7.7170 2.00000 112 -7.6613 2.00000 113 -7.6455 2.00000 114 -7.6173 2.00000 115 -7.5866 2.00000 116 -7.5549 2.00000 117 -7.5085 2.00000 118 -7.4849 2.00000 119 -7.4599 2.00000 120 -7.4388 2.00000 121 -7.4193 2.00000 122 -7.3449 2.00000 123 -7.3039 2.00000 124 -7.2470 2.00000 125 -7.1874 2.00000 126 -7.0802 2.00000 127 -7.0204 2.00000 128 -6.9940 2.00000 129 -6.8838 2.00000 130 -6.8754 2.00000 131 -6.8120 2.00000 132 -6.7472 2.00000 133 -6.7377 2.00000 134 -6.7367 2.00000 135 -6.6644 2.00000 136 -6.6299 2.00000 137 -6.4818 2.00000 138 -6.4732 2.00000 139 -6.4571 2.00000 140 -6.4502 2.00000 141 -6.4105 2.00000 142 -6.3089 2.00000 143 -6.3006 2.00000 144 -6.2665 2.00000 145 -6.1023 2.00000 146 -6.0609 2.00000 147 -5.8766 2.00000 148 -5.8752 2.00000 149 -5.4968 2.00000 150 -5.3885 2.00000 151 -5.3297 2.00000 152 -5.2831 2.00000 153 -5.1052 2.00000 154 -5.0736 2.00000 155 -5.0275 2.00000 156 -4.9734 2.00000 157 -4.9456 2.00000 158 -4.8046 2.00000 159 -4.6863 2.00000 160 -4.6660 2.00000 161 -4.6601 2.00000 162 -4.6515 2.00000 163 -4.6008 2.00000 164 -4.5373 2.00000 165 -4.4469 2.00000 166 -4.4307 2.00000 167 -4.3846 2.00000 168 -4.3546 2.00000 169 -3.9193 2.00000 170 -3.9091 2.00000 171 -3.8639 2.00000 172 -3.7461 2.00000 173 -3.7231 2.00000 174 -3.6830 2.00000 175 -3.6041 2.00000 176 -3.5612 2.00000 177 -3.5022 2.00000 178 -3.4953 2.00000 179 -3.4761 2.00000 180 -3.4707 2.00000 181 -3.4308 2.00000 182 -3.3940 2.00000 183 -3.3651 2.00000 184 -3.3286 2.00000 185 -3.2885 2.00000 186 -3.2873 2.00000 187 -3.2841 2.00000 188 -3.2534 2.00000 189 -3.2340 2.00000 190 -3.2139 2.00000 191 -3.2100 2.00000 192 -3.1707 2.00000 193 -3.1482 2.00000 194 -3.0860 2.00000 195 -3.0824 2.00000 196 -3.0685 2.00000 197 -3.0028 2.00000 198 -2.9602 2.00000 199 -2.9422 2.00000 200 -2.9088 2.00000 201 -2.8587 2.00000 202 -2.8539 2.00000 203 -2.8023 2.00000 204 -2.7790 2.00000 205 -2.7527 2.00000 206 -2.7098 2.00000 207 -2.6890 2.00000 208 -2.6763 2.00000 209 -2.5720 2.00000 210 -2.4901 2.00000 211 -2.4246 2.00000 212 -2.3974 2.00000 213 -2.3823 2.00000 214 -2.3514 2.00000 215 -2.3252 2.00000 216 -2.3186 2.00000 217 -2.2852 2.00000 218 -2.1759 2.00000 219 -2.1363 2.00000 220 -2.1101 2.00000 221 -2.0876 2.00000 222 -2.0867 2.00000 223 -2.0285 2.00000 224 -1.9635 2.00000 225 -1.9296 2.00000 226 -1.9250 2.00000 227 -1.9244 2.00000 228 -1.9189 2.00000 229 -1.6723 2.00000 230 -1.6641 2.00000 231 -1.6538 2.00000 232 -1.6440 2.00000 233 -1.6148 2.00000 234 -1.6116 2.00000 235 -1.5546 2.00000 236 -1.5320 2.00000 237 -1.4475 2.00000 238 -1.4262 2.00000 239 -1.3971 2.00000 240 -1.3765 2.00000 241 -1.3285 2.00000 242 -1.3093 2.00000 243 -1.3056 2.00000 244 -1.3021 2.00000 245 -1.2774 2.00000 246 -1.2714 2.00000 247 -1.2034 2.00000 248 -1.1999 2.00000 249 -1.1535 2.00000 250 -1.1452 2.00000 251 -1.1299 2.00000 252 -1.1242 2.00000 253 -1.0990 2.00000 254 -1.0820 2.00000 255 -1.0668 2.00000 256 -1.0481 2.00000 257 -1.0463 2.00000 258 -1.0424 2.00000 259 -1.0383 2.00000 260 -1.0168 2.00000 261 -1.0094 2.00000 262 -0.9867 2.00000 263 -0.9773 2.00000 264 -0.9591 2.00000 265 -0.9577 2.00000 266 -0.9382 2.00000 267 -0.9166 2.00000 268 -0.9047 2.00000 269 -0.8799 2.00000 270 -0.8756 2.00000 271 -0.8484 2.00000 272 -0.8426 2.00000 273 -0.8008 2.00000 274 -0.8004 2.00000 275 -0.7796 2.00000 276 -0.7195 2.00000 277 -0.6890 2.00000 278 -0.6535 2.00000 279 -0.4877 2.00000 280 -0.4862 2.00000 281 5.3108 0.00000 282 5.5229 0.00000 283 5.7446 0.00000 284 5.7813 0.00000 285 5.8563 0.00000 286 5.9856 0.00000 287 6.1921 0.00000 288 6.4860 0.00000 289 6.7971 0.00000 290 6.8135 0.00000 291 6.9485 0.00000 292 7.0432 0.00000 293 7.0673 0.00000 294 7.1494 0.00000 295 7.1607 0.00000 296 7.1870 0.00000 297 7.2071 0.00000 298 7.2528 0.00000 299 7.2933 0.00000 300 7.3968 0.00000 301 7.4261 0.00000 302 7.5215 0.00000 303 7.5777 0.00000 304 7.5841 0.00000 305 7.5986 0.00000 306 7.6648 0.00000 307 7.6918 0.00000 308 7.7150 0.00000 309 7.7265 0.00000 310 7.8152 0.00000 311 7.8384 0.00000 312 7.8404 0.00000 313 7.8541 0.00000 314 7.9235 0.00000 315 7.9362 0.00000 316 7.9585 0.00000 317 8.0110 0.00000 318 8.0427 0.00000 319 8.0511 0.00000 320 8.0832 0.00000 321 8.0975 0.00000 322 8.1477 0.00000 323 8.1749 0.00000 324 8.2199 0.00000 325 8.2478 0.00000 326 8.2677 0.00000 327 8.2768 0.00000 328 8.3442 0.00000 329 8.3783 0.00000 330 8.4170 0.00000 331 8.4369 0.00000 332 8.4621 0.00000 333 8.5106 0.00000 334 8.5570 0.00000 335 8.5716 0.00000 336 8.5963 0.00000 337 8.6321 0.00000 338 8.6481 0.00000 339 8.6828 0.00000 340 8.7001 0.00000 341 8.7340 0.00000 342 8.7378 0.00000 343 8.7620 0.00000 344 8.8658 0.00000 345 8.8665 0.00000 346 8.9614 0.00000 347 8.9811 0.00000 348 8.9870 0.00000 349 9.0333 0.00000 350 9.0399 0.00000 351 9.0805 0.00000 352 9.0920 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 -14.710 0.097 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.097 -2.125 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.788 0.000 -0.000 -16.540 0.000 -0.000 -0.000 -0.001 0.000 -16.790 0.001 0.000 -16.542 0.001 -0.001 -0.001 -0.000 0.001 -16.789 -0.000 0.001 -16.541 -0.000 -0.000 -16.540 0.000 -0.000 -16.289 0.000 -0.000 -0.000 -0.001 0.000 -16.542 0.001 0.000 -16.291 0.001 -0.001 -0.001 -0.000 0.001 -16.541 -0.000 0.001 -16.290 -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 -0.005 0.000 -0.011 -0.024 -0.000 0.011 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.005 0.208 -0.000 0.066 0.012 0.000 -0.059 0.000 0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.000 3.230 0.000 0.000 -1.225 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.011 0.066 0.000 3.072 -0.033 -0.000 -1.098 0.035 0.000 -0.000 0.029 -0.013 -0.005 -0.024 0.012 0.000 -0.033 3.212 -0.000 0.035 -1.221 0.000 0.000 -0.017 -0.010 -0.008 -0.000 0.000 -1.225 -0.000 -0.000 1.233 0.000 0.000 -0.024 -0.005 -0.000 -0.000 -0.000 0.011 -0.059 -0.000 -1.098 0.035 0.000 1.134 -0.037 -0.000 0.000 -0.023 0.014 0.004 0.024 0.000 -0.000 0.035 -1.221 0.000 -0.037 1.240 -0.000 -0.000 0.013 0.009 0.009 -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 0.029 -0.017 -0.000 -0.023 0.013 -0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.013 -0.010 -0.000 0.014 0.009 0.000 -0.000 0.002 0.003 -0.000 0.000 0.000 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: 2925399 Edisp (eV): -12.38443 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.48183 1133.48183 1133.48183 Ewald -5212.33538 -8248.62704 -7139.90133 -0.00006 0.00007 382.31672 Hartree 6002.69220 3967.71661 4408.08819 0.00002 -0.00001 267.90555 E(xc) -2508.81666 -2513.57493 -2509.74324 0.00005 0.00000 1.13387 Local -9053.15590 -4202.14887 -5527.74042 0.00054 -0.00003 -633.46190 n-local -684.10048 -693.91371 -683.53423 0.00405 -0.00300 -2.39623 augment 157.01995 170.78429 155.47364 -0.00049 -0.00009 -0.31083 Kinetic 10179.11577 10401.43385 10177.66742 0.06665 -0.00068 -15.60047 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98524 -15.01276 -13.71742 -0.00000 0.00000 0.44440 ------------------------------------------------------------------------------------- Total -0.08391 0.13928 0.07444 0.00000 0.00000 0.03110 in kB -0.08825 0.14648 0.07829 0.00000 0.00000 0.03271 external pressure = 0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.39 direct lattice vectors reciprocal lattice vectors 19.905202932 0.000000000 -0.229012047 0.050294295 -0.062487176 0.004882522 9.952601466 8.001641763 -0.114506019 -0.000000000 0.124974353 0.000000000 -0.929556362 -0.000000000 9.575251888 0.001202893 -0.000000000 0.104552671 length of vectors 19.906520296 12.770812757 9.620266303 0.080361697 0.124974353 0.104559590 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.125E+03 0.432E-05 0.538E+02 0.125E+03 -.210E-05 -.542E+02 0.544E+00 -.384E-13 0.326E+00 0.422E-02 0.178E-07 0.308E-02 0.125E+03 -.432E-05 -.538E+02 -.125E+03 0.210E-05 0.542E+02 -.544E+00 0.384E-13 -.326E+00 -.422E-02 -.178E-07 -.308E-02 -.140E+03 0.322E-06 0.636E+02 0.140E+03 0.224E-05 -.637E+02 0.525E+00 -.140E-13 0.119E+00 -.208E-02 -.376E-07 -.134E-02 0.140E+03 -.322E-06 -.636E+02 -.140E+03 -.224E-05 0.637E+02 -.525E+00 0.140E-13 -.119E+00 0.208E-02 0.376E-07 0.134E-02 -.350E+02 -.734E+02 -.637E+02 0.344E+02 0.728E+02 0.642E+02 0.504E+00 0.520E+00 -.394E+00 -.467E-03 -.709E-03 -.192E-02 0.350E+02 -.734E+02 0.637E+02 -.344E+02 0.728E+02 -.642E+02 -.504E+00 0.520E+00 0.394E+00 0.467E-03 -.709E-03 0.192E-02 0.350E+02 0.734E+02 0.637E+02 -.344E+02 -.728E+02 -.642E+02 -.504E+00 -.520E+00 0.394E+00 0.467E-03 0.709E-03 0.192E-02 -.350E+02 0.734E+02 -.637E+02 0.344E+02 -.728E+02 0.642E+02 0.504E+00 -.520E+00 -.394E+00 -.467E-03 0.709E-03 -.192E-02 -.887E-11 -.909E-13 -.734E-12 0.265E-11 0.178E-11 -.235E-11 0.620E-24 -.741E-25 0.331E-23 0.119E-11 0.194E-11 0.326E-12 -.824E-14 -.281E-13 -.457E-14 0.461E-13 0.203E-12 -.330E-14 0.569E-24 0.139E-23 0.000E+00 -.246E-12 0.211E-12 -.183E-11 0.390E-14 -.111E-13 -.175E-13 -.387E-13 -.485E-12 0.264E-13 0.103E-23 0.715E-24 0.000E+00 0.235E-12 0.229E-11 0.229E-11 0.259E-11 0.963E-12 -.199E-11 0.960E-12 0.765E-12 0.874E-13 -.414E-24 -.707E-24 0.165E-23 -.251E-11 -.889E-12 0.180E-11 -.710E+00 -.255E-01 0.109E+01 0.693E+00 0.156E+00 -.140E+01 0.225E-01 -.102E+00 0.300E+00 -.655E-03 -.592E-03 -.129E-03 0.710E+00 -.255E-01 -.109E+01 -.693E+00 0.156E+00 0.140E+01 -.225E-01 -.102E+00 -.300E+00 0.655E-03 -.592E-03 0.129E-03 0.710E+00 0.255E-01 -.109E+01 -.693E+00 -.156E+00 0.140E+01 -.225E-01 0.102E+00 -.300E+00 0.655E-03 0.592E-03 0.129E-03 -.710E+00 0.255E-01 0.109E+01 0.693E+00 -.156E+00 -.140E+01 0.225E-01 0.102E+00 0.300E+00 -.655E-03 0.592E-03 -.129E-03 -.530E+02 0.526E+01 -.639E+01 0.520E+02 -.719E+01 0.687E+01 0.984E+00 0.193E+01 -.491E+00 0.164E-03 -.190E-02 0.127E-02 0.530E+02 0.526E+01 0.639E+01 -.520E+02 -.719E+01 -.687E+01 -.984E+00 0.193E+01 0.491E+00 -.164E-03 -.190E-02 -.127E-02 0.530E+02 -.526E+01 0.639E+01 -.520E+02 0.719E+01 -.687E+01 -.984E+00 -.193E+01 0.491E+00 -.164E-03 0.190E-02 -.127E-02 -.530E+02 -.526E+01 -.639E+01 0.520E+02 0.719E+01 0.687E+01 0.984E+00 -.193E+01 -.491E+00 0.164E-03 0.190E-02 0.127E-02 0.532E+02 -.485E+01 0.112E+02 -.558E+02 0.645E+01 -.112E+02 0.255E+01 -.162E+01 0.517E-01 0.292E-03 0.993E-03 0.192E-02 -.532E+02 -.485E+01 -.112E+02 0.558E+02 0.645E+01 0.112E+02 -.255E+01 -.162E+01 -.517E-01 -.292E-03 0.993E-03 -.192E-02 -.532E+02 0.485E+01 -.112E+02 0.558E+02 -.645E+01 0.112E+02 -.255E+01 0.162E+01 -.517E-01 -.292E-03 -.993E-03 -.192E-02 0.532E+02 0.485E+01 0.112E+02 -.558E+02 -.645E+01 -.112E+02 0.255E+01 0.162E+01 0.517E-01 0.292E-03 -.993E-03 0.192E-02 0.876E+01 -.144E-05 -.540E+02 -.912E+01 -.670E-06 0.543E+02 0.346E+00 0.283E-13 -.240E+00 0.392E-02 -.276E-07 -.944E-03 -.876E+01 0.144E-05 0.540E+02 0.912E+01 0.670E-06 -.543E+02 -.346E+00 -.283E-13 0.240E+00 -.392E-02 0.276E-07 0.944E-03 0.364E+02 -.105E-05 0.716E+02 -.370E+02 0.259E-05 -.720E+02 0.592E+00 -.534E-13 0.454E+00 0.902E-03 -.212E-07 -.230E-02 -.364E+02 0.105E-05 -.716E+02 0.370E+02 -.259E-05 0.720E+02 -.592E+00 0.534E-13 -.454E+00 -.902E-03 0.212E-07 0.230E-02 0.206E+02 -.815E+02 0.308E+02 -.208E+02 0.817E+02 -.312E+02 0.261E+00 -.128E+00 0.403E+00 0.414E-02 -.360E-02 0.942E-04 -.206E+02 -.815E+02 -.308E+02 0.208E+02 0.817E+02 0.312E+02 -.261E+00 -.128E+00 -.403E+00 -.414E-02 -.360E-02 -.942E-04 -.206E+02 0.815E+02 -.308E+02 0.208E+02 -.817E+02 0.312E+02 -.261E+00 0.128E+00 -.403E+00 -.414E-02 0.360E-02 -.942E-04 0.206E+02 0.815E+02 0.308E+02 -.208E+02 -.817E+02 -.312E+02 0.261E+00 0.128E+00 0.403E+00 0.414E-02 0.360E-02 0.942E-04 0.225E+02 -.229E+03 0.100E+03 -.324E+02 0.264E+03 -.121E+03 0.995E+01 -.354E+02 0.202E+02 0.198E-02 -.502E-02 -.180E-02 -.225E+02 -.229E+03 -.100E+03 0.324E+02 0.264E+03 0.121E+03 -.995E+01 -.354E+02 -.202E+02 -.198E-02 -.502E-02 0.180E-02 -.225E+02 0.229E+03 -.100E+03 0.324E+02 -.264E+03 0.121E+03 -.995E+01 0.354E+02 -.202E+02 -.198E-02 0.502E-02 0.180E-02 0.225E+02 0.229E+03 0.100E+03 -.324E+02 -.264E+03 -.121E+03 0.995E+01 0.354E+02 0.202E+02 0.198E-02 0.502E-02 -.180E-02 0.114E+02 0.235E+03 0.111E+03 -.199E+02 -.271E+03 -.133E+03 0.853E+01 0.361E+02 0.222E+02 -.505E-03 -.110E-02 -.213E-03 -.114E+02 0.235E+03 -.111E+03 0.199E+02 -.271E+03 0.133E+03 -.853E+01 0.361E+02 -.222E+02 0.505E-03 -.110E-02 0.213E-03 -.114E+02 -.235E+03 -.111E+03 0.199E+02 0.271E+03 0.133E+03 -.853E+01 -.361E+02 -.222E+02 0.505E-03 0.110E-02 0.213E-03 0.114E+02 -.235E+03 0.111E+03 -.199E+02 0.271E+03 -.133E+03 0.853E+01 -.361E+02 0.222E+02 -.505E-03 0.110E-02 -.213E-03 0.371E+02 0.152E+02 -.233E+03 -.515E+02 -.170E+02 0.274E+03 0.144E+02 0.186E+01 -.410E+02 0.415E-03 -.362E-02 0.130E-02 -.371E+02 0.152E+02 0.233E+03 0.515E+02 -.170E+02 -.274E+03 -.144E+02 0.186E+01 0.410E+02 -.415E-03 -.362E-02 -.130E-02 -.371E+02 -.152E+02 0.233E+03 0.515E+02 0.170E+02 -.274E+03 -.144E+02 -.186E+01 0.410E+02 -.415E-03 0.362E-02 -.130E-02 0.371E+02 -.152E+02 -.233E+03 -.515E+02 0.170E+02 0.274E+03 0.144E+02 -.186E+01 -.410E+02 0.415E-03 0.362E-02 0.130E-02 -.116E+02 -.202E+03 0.998E+02 0.324E+01 0.236E+03 -.116E+03 0.842E+01 -.340E+02 0.165E+02 -.140E-02 -.392E-02 0.154E-02 0.116E+02 -.202E+03 -.998E+02 -.324E+01 0.236E+03 0.116E+03 -.842E+01 -.340E+02 -.165E+02 0.140E-02 -.392E-02 -.154E-02 0.116E+02 0.202E+03 -.998E+02 -.324E+01 -.236E+03 0.116E+03 -.842E+01 0.340E+02 -.165E+02 0.140E-02 0.392E-02 -.154E-02 -.116E+02 0.202E+03 0.998E+02 0.324E+01 -.236E+03 -.116E+03 0.842E+01 0.340E+02 0.165E+02 -.140E-02 0.392E-02 0.154E-02 0.654E+01 0.194E+03 0.103E+03 -.170E+02 -.226E+03 -.119E+03 0.105E+02 0.320E+02 0.160E+02 -.933E-04 0.703E-02 -.255E-02 -.654E+01 0.194E+03 -.103E+03 0.170E+02 -.226E+03 0.119E+03 -.105E+02 0.320E+02 -.160E+02 0.933E-04 0.703E-02 0.255E-02 -.654E+01 -.194E+03 -.103E+03 0.170E+02 0.226E+03 0.119E+03 -.105E+02 -.320E+02 -.160E+02 0.933E-04 -.703E-02 0.255E-02 0.654E+01 -.194E+03 0.103E+03 -.170E+02 0.226E+03 -.119E+03 0.105E+02 -.320E+02 0.160E+02 -.933E-04 -.703E-02 -.255E-02 0.244E+02 -.146E+02 -.224E+03 -.371E+02 0.163E+02 0.263E+03 0.127E+02 -.167E+01 -.390E+02 0.180E-02 0.303E-03 -.106E-01 -.244E+02 -.146E+02 0.224E+03 0.371E+02 0.163E+02 -.263E+03 -.127E+02 -.167E+01 0.390E+02 -.180E-02 0.303E-03 0.106E-01 -.244E+02 0.146E+02 0.224E+03 0.371E+02 -.163E+02 -.263E+03 -.127E+02 0.167E+01 0.390E+02 -.180E-02 -.303E-03 0.106E-01 0.244E+02 0.146E+02 -.224E+03 -.371E+02 -.163E+02 0.263E+03 0.127E+02 0.167E+01 -.390E+02 0.180E-02 -.303E-03 -.106E-01 -.246E+03 -.467E+02 -.140E+02 0.286E+03 0.530E+02 0.182E+02 -.403E+02 -.631E+01 -.422E+01 -.405E-02 -.569E-03 0.448E-02 0.246E+03 -.467E+02 0.140E+02 -.286E+03 0.530E+02 -.182E+02 0.403E+02 -.631E+01 0.422E+01 0.405E-02 -.569E-03 -.448E-02 0.246E+03 0.467E+02 0.140E+02 -.286E+03 -.530E+02 -.182E+02 0.403E+02 0.631E+01 0.422E+01 0.405E-02 0.569E-03 -.448E-02 -.246E+03 0.467E+02 -.140E+02 0.286E+03 -.530E+02 0.182E+02 -.403E+02 0.631E+01 -.422E+01 -.405E-02 0.569E-03 0.448E-02 -.280E+03 0.181E+02 -.146E+01 0.327E+03 -.200E+02 0.246E+01 -.470E+02 0.192E+01 -.103E+01 -.126E-01 0.316E-02 -.991E-03 0.280E+03 0.181E+02 0.146E+01 -.327E+03 -.200E+02 -.246E+01 0.470E+02 0.192E+01 0.103E+01 0.126E-01 0.316E-02 0.991E-03 0.280E+03 -.181E+02 0.146E+01 -.327E+03 0.200E+02 -.246E+01 0.470E+02 -.192E+01 0.103E+01 0.126E-01 -.316E-02 0.991E-03 -.280E+03 -.181E+02 -.146E+01 0.327E+03 0.200E+02 0.246E+01 -.470E+02 -.192E+01 -.103E+01 -.126E-01 -.316E-02 -.991E-03 -.121E+02 -.766E-05 -.123E+03 -.287E+01 0.249E-05 0.909E+02 0.150E+02 -.374E-11 0.318E+02 -.538E-03 0.364E-08 -.450E-02 0.121E+02 0.766E-05 0.123E+03 0.287E+01 -.249E-05 -.909E+02 -.150E+02 0.374E-11 -.318E+02 0.538E-03 -.365E-08 0.450E-02 -.790E+00 0.163E-05 -.109E+03 -.328E+01 -.212E-05 0.757E+02 0.407E+01 -.387E-11 0.330E+02 -.102E-02 0.243E-07 -.476E-02 0.790E+00 -.163E-05 0.109E+03 0.328E+01 0.212E-05 -.757E+02 -.407E+01 0.387E-11 -.330E+02 0.102E-02 -.243E-07 0.476E-02 0.272E+02 0.528E+02 -.179E+01 -.318E+02 -.208E+02 -.821E+01 0.463E+01 -.320E+02 0.100E+02 -.896E-02 -.281E-02 -.727E-03 -.272E+02 0.528E+02 0.179E+01 0.318E+02 -.208E+02 0.821E+01 -.463E+01 -.320E+02 -.100E+02 0.896E-02 -.281E-02 0.727E-03 -.272E+02 -.528E+02 0.179E+01 0.318E+02 0.208E+02 0.821E+01 -.463E+01 0.320E+02 -.100E+02 0.896E-02 0.281E-02 0.727E-03 0.272E+02 -.528E+02 -.179E+01 -.318E+02 0.208E+02 -.821E+01 0.463E+01 0.320E+02 0.100E+02 -.896E-02 0.281E-02 -.727E-03 0.198E+02 -.108E+03 0.153E+03 -.552E+02 0.101E+03 -.171E+03 0.354E+02 0.636E+01 0.178E+02 0.606E-03 -.738E-02 -.454E-03 -.198E+02 -.108E+03 -.153E+03 0.552E+02 0.101E+03 0.171E+03 -.354E+02 0.636E+01 -.178E+02 -.606E-03 -.738E-02 0.454E-03 -.198E+02 0.108E+03 -.153E+03 0.552E+02 -.101E+03 0.171E+03 -.354E+02 -.636E+01 -.178E+02 -.606E-03 0.738E-02 0.454E-03 0.198E+02 0.108E+03 0.153E+03 -.552E+02 -.101E+03 -.171E+03 0.354E+02 -.636E+01 0.178E+02 0.606E-03 0.738E-02 -.454E-03 0.221E+02 0.990E+02 0.121E+03 -.585E+02 -.859E+02 -.124E+03 0.364E+02 -.132E+02 0.365E+01 0.619E-02 0.659E-02 0.127E-01 -.221E+02 0.990E+02 -.121E+03 0.585E+02 -.859E+02 0.124E+03 -.364E+02 -.132E+02 -.365E+01 -.619E-02 0.659E-02 -.127E-01 -.221E+02 -.990E+02 -.121E+03 0.585E+02 0.859E+02 0.124E+03 -.364E+02 0.132E+02 -.365E+01 -.619E-02 -.659E-02 -.127E-01 0.221E+02 -.990E+02 0.121E+03 -.585E+02 0.859E+02 -.124E+03 0.364E+02 0.132E+02 0.365E+01 0.619E-02 -.659E-02 0.127E-01 -.178E+02 0.335E+02 -.279E+02 0.397E+02 -.117E+02 0.409E+02 -.218E+02 -.218E+02 -.130E+02 0.242E-02 0.176E-02 -.215E-02 0.178E+02 0.335E+02 0.279E+02 -.397E+02 -.117E+02 -.409E+02 0.218E+02 -.218E+02 0.130E+02 -.242E-02 0.176E-02 0.215E-02 0.178E+02 -.335E+02 0.279E+02 -.397E+02 0.117E+02 -.409E+02 0.218E+02 0.218E+02 0.130E+02 -.242E-02 -.176E-02 0.215E-02 -.178E+02 -.335E+02 -.279E+02 0.397E+02 0.117E+02 0.409E+02 -.218E+02 0.218E+02 -.130E+02 0.242E-02 -.176E-02 -.215E-02 0.347E+02 -.477E-05 -.528E+02 -.630E+02 0.500E-08 0.298E+02 0.283E+02 -.269E-11 0.229E+02 -.147E-04 0.108E-07 0.250E-02 -.347E+02 0.477E-05 0.528E+02 0.630E+02 -.500E-08 -.298E+02 -.283E+02 0.269E-11 -.229E+02 0.147E-04 -.108E-07 -.250E-02 -.738E+02 -.235E-06 -.344E+02 0.817E+02 0.540E-06 0.356E+02 -.788E+01 0.140E-12 -.119E+01 0.155E-03 -.477E-08 -.409E-03 0.738E+02 0.235E-06 0.344E+02 -.817E+02 -.540E-06 -.356E+02 0.788E+01 -.140E-12 0.119E+01 -.155E-03 0.477E-08 0.409E-03 0.288E+02 -.293E-06 -.951E+02 -.325E+02 0.432E-06 0.103E+03 0.377E+01 0.894E-12 -.761E+01 0.246E-03 -.184E-07 -.376E-03 -.288E+02 0.293E-06 0.951E+02 0.325E+02 -.432E-06 -.103E+03 -.377E+01 -.894E-12 0.761E+01 -.246E-03 0.184E-07 0.376E-03 -.535E+02 -.104E-05 -.390E+02 0.602E+02 -.182E-06 0.419E+02 -.678E+01 0.335E-12 -.285E+01 0.437E-03 0.606E-08 -.169E-03 0.535E+02 0.104E-05 0.390E+02 -.602E+02 0.182E-06 -.419E+02 0.678E+01 -.335E-12 0.285E+01 -.437E-03 -.606E-08 0.169E-03 0.482E+02 -.245E-06 -.893E+02 -.535E+02 0.575E-07 0.960E+02 0.523E+01 0.780E-12 -.663E+01 0.334E-03 -.136E-08 -.628E-03 -.482E+02 0.245E-06 0.893E+02 0.535E+02 -.575E-07 -.960E+02 -.523E+01 -.780E-12 0.663E+01 -.334E-03 0.136E-08 0.628E-03 -.350E+02 0.279E+02 -.493E+02 0.393E+02 -.298E+02 0.546E+02 -.431E+01 0.195E+01 -.523E+01 -.405E-03 -.109E-03 0.260E-03 0.350E+02 0.279E+02 0.493E+02 -.393E+02 -.298E+02 -.546E+02 0.431E+01 0.195E+01 0.523E+01 0.405E-03 -.109E-03 -.260E-03 0.350E+02 -.279E+02 0.493E+02 -.393E+02 0.298E+02 -.546E+02 0.431E+01 -.195E+01 0.523E+01 0.405E-03 0.109E-03 -.260E-03 -.350E+02 -.279E+02 -.493E+02 0.393E+02 0.298E+02 0.546E+02 -.431E+01 -.195E+01 -.523E+01 -.405E-03 0.109E-03 0.260E-03 0.418E+02 0.647E+02 0.198E+02 -.461E+02 -.708E+02 -.217E+02 0.421E+01 0.608E+01 0.193E+01 -.392E-03 0.463E-03 0.172E-04 -.418E+02 0.647E+02 -.198E+02 0.461E+02 -.708E+02 0.217E+02 -.421E+01 0.608E+01 -.193E+01 0.392E-03 0.463E-03 -.172E-04 -.418E+02 -.647E+02 -.198E+02 0.461E+02 0.708E+02 0.217E+02 -.421E+01 -.608E+01 -.193E+01 0.392E-03 -.463E-03 -.172E-04 0.418E+02 -.647E+02 0.198E+02 -.461E+02 0.708E+02 -.217E+02 0.421E+01 -.608E+01 0.193E+01 -.392E-03 -.463E-03 0.172E-04 -.625E+02 -.183E+02 0.471E+02 0.695E+02 0.179E+02 -.508E+02 -.695E+01 0.419E+00 0.367E+01 0.676E-04 -.830E-03 -.700E-04 0.625E+02 -.183E+02 -.471E+02 -.695E+02 0.179E+02 0.508E+02 0.695E+01 0.419E+00 -.367E+01 -.676E-04 -.830E-03 0.700E-04 0.625E+02 0.183E+02 -.471E+02 -.695E+02 -.179E+02 0.508E+02 0.695E+01 -.419E+00 -.367E+01 -.676E-04 0.830E-03 0.700E-04 -.625E+02 0.183E+02 0.471E+02 0.695E+02 -.179E+02 -.508E+02 -.695E+01 -.419E+00 0.367E+01 0.676E-04 0.830E-03 -.700E-04 -.202E+02 -.455E+02 -.241E+02 0.216E+02 0.491E+02 0.310E+02 -.138E+01 -.353E+01 -.687E+01 0.824E-04 -.593E-03 0.533E-03 0.202E+02 -.455E+02 0.241E+02 -.216E+02 0.491E+02 -.310E+02 0.138E+01 -.353E+01 0.687E+01 -.824E-04 -.593E-03 -.533E-03 0.202E+02 0.455E+02 0.241E+02 -.216E+02 -.491E+02 -.310E+02 0.138E+01 0.353E+01 0.687E+01 -.824E-04 0.593E-03 -.533E-03 -.202E+02 0.455E+02 -.241E+02 0.216E+02 -.491E+02 0.310E+02 -.138E+01 0.353E+01 -.687E+01 0.824E-04 0.593E-03 0.533E-03 -.526E+02 0.280E+02 0.658E+02 0.582E+02 -.287E+02 -.720E+02 -.562E+01 0.667E+00 0.620E+01 0.831E-03 0.545E-03 0.577E-03 0.526E+02 0.280E+02 -.658E+02 -.582E+02 -.287E+02 0.720E+02 0.562E+01 0.667E+00 -.620E+01 -.831E-03 0.545E-03 -.577E-03 0.526E+02 -.280E+02 -.658E+02 -.582E+02 0.287E+02 0.720E+02 0.562E+01 -.667E+00 -.620E+01 -.831E-03 -.545E-03 -.577E-03 -.526E+02 -.280E+02 0.658E+02 0.582E+02 0.287E+02 -.720E+02 -.562E+01 -.667E+00 0.620E+01 0.831E-03 -.545E-03 0.577E-03 -.300E+02 0.494E+02 -.229E+02 0.326E+02 -.533E+02 0.293E+02 -.260E+01 0.393E+01 -.638E+01 0.416E-03 0.978E-03 0.731E-03 0.300E+02 0.494E+02 0.229E+02 -.326E+02 -.533E+02 -.293E+02 0.260E+01 0.393E+01 0.638E+01 -.416E-03 0.978E-03 -.731E-03 0.300E+02 -.494E+02 0.229E+02 -.326E+02 0.533E+02 -.293E+02 0.260E+01 -.393E+01 0.638E+01 -.416E-03 -.978E-03 -.731E-03 -.300E+02 -.494E+02 -.229E+02 0.326E+02 0.533E+02 0.293E+02 -.260E+01 -.393E+01 -.638E+01 0.416E-03 -.978E-03 0.731E-03 -.216E+01 0.803E+02 -.250E+01 0.280E+01 -.880E+02 0.185E+01 -.668E+00 0.768E+01 0.644E+00 0.241E-03 0.210E-03 -.136E-03 0.216E+01 0.803E+02 0.250E+01 -.280E+01 -.880E+02 -.185E+01 0.668E+00 0.768E+01 -.644E+00 -.241E-03 0.210E-03 0.136E-03 0.216E+01 -.803E+02 0.250E+01 -.280E+01 0.880E+02 -.185E+01 0.668E+00 -.768E+01 -.644E+00 -.241E-03 -.210E-03 0.136E-03 -.216E+01 -.803E+02 -.250E+01 0.280E+01 0.880E+02 0.185E+01 -.668E+00 -.768E+01 0.644E+00 0.241E-03 -.210E-03 -.136E-03 0.464E+02 -.117E+02 0.215E+02 -.533E+02 0.136E+02 -.253E+02 0.678E+01 -.188E+01 0.380E+01 0.260E-03 0.567E-04 -.233E-03 -.464E+02 -.117E+02 -.215E+02 0.533E+02 0.136E+02 0.253E+02 -.678E+01 -.188E+01 -.380E+01 -.260E-03 0.567E-04 0.233E-03 -.464E+02 0.117E+02 -.215E+02 0.533E+02 -.136E+02 0.253E+02 -.678E+01 0.188E+01 -.380E+01 -.260E-03 -.567E-04 0.233E-03 0.464E+02 0.117E+02 0.215E+02 -.533E+02 -.136E+02 -.253E+02 0.678E+01 0.188E+01 0.380E+01 0.260E-03 -.567E-04 -.233E-03 -.595E+02 -.618E-07 0.153E+02 0.666E+02 0.166E-06 -.178E+02 -.709E+01 -.288E-12 0.245E+01 0.449E-03 0.314E-08 0.107E-04 0.595E+02 0.618E-07 -.153E+02 -.666E+02 -.166E-06 0.178E+02 0.709E+01 0.288E-12 -.245E+01 -.449E-03 -.314E-08 -.107E-04 0.132E+02 -.104E-06 -.800E+02 -.137E+02 -.120E-07 0.882E+02 0.412E+00 0.956E-12 -.814E+01 0.386E-03 0.310E-08 -.214E-03 -.132E+02 0.104E-06 0.800E+02 0.137E+02 0.120E-07 -.882E+02 -.412E+00 -.956E-12 0.814E+01 -.386E-03 -.310E-08 0.214E-03 ----------------------------------------------------------------------------------------------- -.799E-10 -.795E-10 0.320E-09 0.870E-13 -.154E-12 0.242E-12 -.213E-13 -.155E-13 -.195E-13 0.556E-12 0.233E-10 -.524E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44992 -0.00000 3.87135 -0.006882 0.000000 -0.002505 5.52573 -0.00000 5.47489 0.006882 -0.000000 0.002505 2.91822 -0.00000 8.84839 0.002015 -0.000000 0.006889 16.05742 -0.00000 0.49785 -0.002015 0.000000 -0.006889 23.01324 4.92379 7.78072 -0.002250 -0.001543 0.001539 15.86761 4.92379 1.33651 0.002250 -0.001543 -0.001539 5.91500 3.07785 1.45102 0.002250 0.001543 -0.001539 13.06064 3.07785 7.89522 -0.002250 0.001543 0.001539 9.48782 -0.00000 4.67312 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.51152 4.00082 4.73037 0.000000 0.000000 -0.000000 14.46412 4.00082 4.61587 0.000000 0.000000 -0.000000 19.70937 4.01181 2.13816 0.003977 0.009373 -0.004046 19.17148 4.01181 6.97906 -0.003977 0.009373 0.004046 9.21888 3.98983 7.09357 -0.003977 -0.009373 0.004046 9.75677 3.98983 2.25267 0.003977 -0.009373 -0.004046 21.34003 5.26360 4.70249 -0.025871 -0.014998 0.010881 17.54082 5.26360 4.41474 0.025871 -0.014998 -0.010881 7.58822 2.73804 4.52925 0.025871 0.014998 -0.010881 11.38743 2.73804 4.81699 -0.025871 0.014998 0.010881 17.04621 2.75157 9.26011 0.031388 -0.021431 0.013511 21.83464 2.75157 -0.14288 -0.031388 -0.021431 -0.013511 11.88204 5.25007 -0.02837 -0.031388 0.021431 -0.013511 7.09361 5.25007 9.37461 0.031388 0.021431 0.013511 3.91669 -0.00000 2.53619 -0.007022 -0.000000 0.004007 15.05895 -0.00000 6.81005 0.007022 0.000000 -0.004007 2.22919 -0.00000 5.74212 0.001628 -0.000000 0.011719 16.74646 -0.00000 3.60412 -0.001628 0.000000 -0.011719 23.44563 6.20813 1.01857 -0.001299 0.001823 -0.000311 15.43522 6.20813 8.09866 0.001299 0.001823 0.000311 5.48262 1.79352 8.21316 0.001299 -0.001823 0.000311 13.49303 1.79352 1.13308 -0.001299 -0.001823 -0.000311 20.44443 3.86526 8.56260 0.004840 0.011491 -0.005709 18.43642 3.86526 0.55463 -0.004840 0.011491 0.005709 8.48382 4.13638 0.66913 -0.004840 -0.011491 0.005709 10.49183 4.13638 8.67711 0.004840 -0.011491 -0.005709 20.93693 4.15508 3.80939 0.005927 0.001194 -0.000536 17.94392 4.15508 5.30784 -0.005927 0.001194 0.000536 7.99132 3.84656 5.42235 -0.005927 -0.001194 0.000536 10.98433 3.84656 3.92389 0.005927 -0.001194 -0.000536 20.75292 5.07938 6.04435 0.013890 0.003839 -0.005614 18.12793 5.07938 3.07288 -0.013890 0.003839 0.005614 8.17533 2.92226 3.18738 -0.013890 -0.003839 0.005614 10.80031 2.92226 6.15886 0.013890 -0.003839 -0.005614 20.89672 6.57542 4.11011 0.011332 0.001506 0.001502 17.98413 6.57542 5.00711 -0.011332 0.001506 -0.001502 8.03153 1.42622 5.12162 -0.011332 -0.001506 -0.001502 10.94412 1.42622 4.22462 0.011332 -0.001506 0.001502 20.38187 1.45244 8.85520 0.009051 -0.005094 0.001463 18.49898 1.45244 0.26203 -0.009051 -0.005094 -0.001463 8.54638 6.54920 0.37654 -0.009051 0.005094 -0.001463 10.42926 6.54920 8.96970 0.009051 0.005094 0.001463 21.29831 2.95300 1.23332 0.002162 0.002314 0.027712 17.58254 2.95300 7.88390 -0.002162 0.002314 -0.027712 7.62994 5.04864 7.99841 -0.002162 -0.002314 -0.027712 11.34571 5.04864 1.34783 0.002162 -0.002314 0.027712 22.82680 5.33515 4.81195 -0.005764 0.006017 -0.003318 16.05405 5.33515 4.30528 0.005764 0.006017 0.003318 6.10144 2.66650 4.41978 0.005764 -0.006017 0.003318 12.87420 2.66650 4.92646 -0.005764 -0.006017 -0.003318 3.39860 2.68818 0.10350 0.022242 0.001384 0.003804 15.57705 2.68818 9.24274 -0.022242 0.001384 -0.003804 25.52965 5.31347 9.12823 -0.022242 -0.001384 -0.003804 13.35120 5.31347 -0.01100 0.022242 -0.001384 0.003804 0.76622 -0.00000 1.92674 0.027824 -0.000000 0.002809 18.20943 -0.00000 7.41950 -0.027824 0.000000 -0.002809 10.01418 -0.00000 6.63493 0.004017 0.000000 -0.010112 8.96146 -0.00000 2.71131 -0.004017 -0.000000 0.010112 3.63570 2.72186 6.09870 0.007529 0.002822 0.012504 15.33995 2.72186 3.24754 -0.007529 0.002822 -0.012504 25.29255 5.27978 3.13304 -0.007529 -0.002822 -0.012504 13.58830 5.27978 5.98419 0.007529 -0.002822 0.012504 20.44161 5.83257 1.46693 -0.004778 -0.002185 0.012750 18.43924 5.83257 7.65030 0.004778 -0.002185 -0.012750 8.48664 2.16907 7.76480 0.004778 0.002185 -0.012750 10.48901 2.16907 1.58144 -0.004778 0.002185 0.012750 19.82109 2.18494 6.22264 0.005454 -0.007733 -0.012707 19.05976 2.18494 2.89459 -0.005454 -0.007733 0.012707 9.10716 5.81670 3.00909 -0.005454 0.007733 0.012707 9.86849 5.81670 6.33715 0.005454 0.007733 -0.012707 3.61314 3.00199 3.17950 -0.000202 -0.012892 0.001689 15.36251 3.00199 6.16674 0.000202 -0.012892 -0.001689 25.31511 4.99965 6.05224 0.000202 0.012892 -0.001689 13.56574 4.99965 3.06499 -0.000202 0.012892 0.001689 12.27813 -0.00000 7.93077 0.008156 0.000000 -0.003235 6.69751 -0.00000 1.41547 -0.008156 -0.000000 0.003235 1.73732 -0.00000 2.08941 -0.040710 -0.000000 0.007510 17.23833 -0.00000 7.25683 0.040710 0.000000 -0.007510 0.34635 -0.00000 2.80274 -0.012227 -0.000000 0.009234 18.62930 -0.00000 6.54350 0.012227 0.000000 -0.009234 10.92928 -0.00000 7.03690 -0.011117 -0.000000 0.005849 8.04637 -0.00000 2.30934 0.011117 0.000000 -0.005849 9.41672 -0.00000 7.40105 0.007718 -0.000000 0.004996 9.55893 -0.00000 1.94519 -0.007718 0.000000 -0.004996 4.24600 2.42124 6.83950 0.005145 0.008026 0.003179 14.72965 2.42124 2.50674 -0.005145 0.008026 -0.003179 24.68225 5.58040 2.39224 -0.005145 -0.008026 -0.003179 14.19860 5.58040 6.72499 0.005145 -0.008026 0.003179 3.10278 1.92045 5.85764 -0.000280 0.000471 0.005880 15.87287 1.92045 3.48860 0.000280 0.000471 -0.005880 25.82547 6.08119 3.37409 0.000280 -0.000471 -0.005880 13.05538 6.08119 5.74314 -0.000280 -0.000471 0.005880 21.32571 5.78265 1.02776 0.000720 0.001863 0.005911 17.55514 5.78265 8.08947 -0.000720 0.001863 -0.005911 7.60254 2.21899 8.20398 -0.000720 -0.001863 -0.005911 11.37311 2.21899 1.14226 0.000720 -0.001863 0.005911 20.63791 6.27370 2.32978 -0.007002 -0.008349 -0.004879 18.24293 6.27370 6.78745 0.007002 -0.008349 0.004879 8.29033 1.72794 6.90196 0.007002 0.008349 0.004879 10.68531 1.72794 2.44428 -0.007002 0.008349 -0.004879 20.49093 2.10403 5.51941 0.006677 0.016688 -0.018924 18.38992 2.10403 3.59782 -0.006677 0.016688 0.018924 8.43732 5.89761 3.71233 -0.006677 -0.016688 0.018924 10.53832 5.89761 5.63391 0.006677 -0.016688 -0.018924 20.16812 1.69320 7.00570 0.002159 -0.000304 0.001620 18.71273 1.69320 2.11152 -0.002159 -0.000304 -0.001620 8.76013 6.30844 2.22603 -0.002159 0.000304 -0.001620 10.21552 6.30844 7.12021 0.002159 0.000304 0.001620 3.68986 2.01942 3.09147 0.003087 0.005032 0.004969 15.28579 2.01942 6.25477 -0.003087 0.005032 -0.004969 25.23839 5.98222 6.14026 -0.003087 -0.005032 -0.004969 13.64246 5.98222 2.97696 0.003087 -0.005032 0.004969 22.67920 3.22098 2.48003 -0.008542 -0.004541 -0.000351 16.20165 3.22098 6.63720 0.008542 -0.004541 0.000351 6.24905 4.78066 6.75170 0.008542 0.004541 0.000351 12.72660 4.78066 2.59454 -0.008542 0.004541 -0.000351 13.22536 -0.00000 7.63479 0.003631 0.000000 -0.008572 5.75029 -0.00000 1.71145 -0.003631 -0.000000 0.008572 12.25528 -0.00000 8.91150 -0.000687 0.000000 -0.006072 6.72036 -0.00000 0.43474 0.000687 -0.000000 0.006072 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7267773731 eV energy without entropy= -689.7267773731 energy(sigma->0) = -689.72677737 d Force = 0.2638082E-03[ 0.241E-03, 0.287E-03] d Energy = 0.2612127E-03 0.260E-05 d Force = 0.9130499E+00[ 0.913E+00, 0.913E+00] d Ewald = 0.1151148E+01-0.238E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000261 1 .order -0.000264 -0.000286 -0.000241 (g-gl).g = 0.241E-02 g.g = 0.232E-02 gl.gl = 0.139E-02 g(Force) = 0.231E-02 g(Stress)= 0.118E-04 ortho =-0.123E-04 gamma = 1.73970 trial = 0.12433 opt step = 0.49733 (harmonic = 0.80306) maximal distance =0.00182095 next E = -689.727439 (d E = -0.00092) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.1171408E-02 (-0.1495263E-01) number of electron 560.0000028 magnetization augmentation part 35.0886922 magnetization free energy = -0.677341182290E+03 energy without entropy= -0.677341182290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2074183E-03 (-0.3530406E-03) number of electron 560.0000028 magnetization augmentation part 35.0926204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9666 0.9666 free energy = -0.677341389708E+03 energy without entropy= -0.677341389708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4371659E-04 (-0.9705732E-05) number of electron 560.0000028 magnetization augmentation part 35.0928590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5332 1.0429 2.0234 free energy = -0.677341345991E+03 energy without entropy= -0.677341345991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1125576E-04 (-0.7818281E-05) number of electron 560.0000028 magnetization augmentation part 35.0919583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4199 2.2846 0.9875 0.9875 free energy = -0.677341334735E+03 energy without entropy= -0.677341334735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.8915085E-06 (-0.1379263E-05) number of electron 560.0000028 magnetization augmentation part 35.0919583 magnetization free energy = -0.677341335627E+03 energy without entropy= -0.677341335627E+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 -35.5009 2 -35.5009 3 -35.1426 4 -35.1426 5 -35.0408 6 -35.0408 7 -35.0408 8 -35.0408 9 -39.0894 10 -39.1691 11 -39.0331 12 -39.0330 13 -39.0337 14 -39.0337 15 -39.0337 16 -39.0337 17 -95.1223 18 -95.1223 19 -95.1223 20 -95.1223 21 -94.8544 22 -94.8544 23 -94.8544 24 -94.8544 25 -93.8663 26 -93.8663 27 -93.3527 28 -93.3527 29 -93.2211 30 -93.2211 31 -93.2211 32 -93.2211 33 -74.4186 34 -74.4186 35 -74.4186 36 -74.4186 37 -74.6164 38 -74.6164 39 -74.6164 40 -74.6164 41 -74.6095 42 -74.6095 43 -74.6095 44 -74.6095 45 -74.7990 46 -74.7990 47 -74.7990 48 -74.7990 49 -74.5980 50 -74.5980 51 -74.5980 52 -74.5980 53 -74.5081 54 -74.5081 55 -74.5081 56 -74.5081 57 -74.6974 58 -74.6974 59 -74.6974 60 -74.6974 61 -74.1805 62 -74.1805 63 -74.1805 64 -74.1805 65 -75.1802 66 -75.1802 67 -74.8429 68 -74.8429 69 -75.0916 70 -75.0916 71 -75.0916 72 -75.0916 73 -74.8557 74 -74.8557 75 -74.8557 76 -74.8557 77 -75.2878 78 -75.2878 79 -75.2878 80 -75.2878 81 -75.1276 82 -75.1276 83 -75.1276 84 -75.1276 85 -75.0473 86 -75.0473 87 -38.6924 88 -38.6924 89 -39.0781 90 -39.0781 91 -38.0007 92 -38.0007 93 -38.9248 94 -38.9248 95 -38.2512 96 -38.2512 97 -38.2512 98 -38.2512 99 -38.5618 100 -38.5618 101 -38.5618 102 -38.5618 103 -38.2663 104 -38.2663 105 -38.2663 106 -38.2663 107 -38.4886 108 -38.4886 109 -38.4886 110 -38.4886 111 -39.0515 112 -39.0515 113 -39.0515 114 -39.0515 115 -38.7330 116 -38.7330 117 -38.7330 118 -38.7330 119 -38.6229 120 -38.6229 121 -38.6229 122 -38.6229 123 -38.4785 124 -38.4785 125 -38.4785 126 -38.4785 127 -38.5629 128 -38.5629 129 -38.7182 130 -38.7182 E-fermi : -0.2268 XC(G=0): -8.5467 alpha+bet : -7.7343 Fermi energy: -0.2268296821 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2180 2.00000 2 -28.2180 2.00000 3 -27.8767 2.00000 4 -27.8766 2.00000 5 -27.7704 2.00000 6 -27.7704 2.00000 7 -27.7643 2.00000 8 -27.7642 2.00000 9 -23.5492 2.00000 10 -23.5401 2.00000 11 -23.4844 2.00000 12 -23.4812 2.00000 13 -23.2589 2.00000 14 -23.2533 2.00000 15 -23.1981 2.00000 16 -23.1936 2.00000 17 -20.0671 2.00000 18 -20.0434 2.00000 19 -20.0021 2.00000 20 -19.9823 2.00000 21 -19.9159 2.00000 22 -19.8944 2.00000 23 -19.8913 2.00000 24 -19.8883 2.00000 25 -19.8183 2.00000 26 -19.8040 2.00000 27 -19.8032 2.00000 28 -19.7988 2.00000 29 -19.7061 2.00000 30 -19.7027 2.00000 31 -19.6776 2.00000 32 -19.6721 2.00000 33 -19.6653 2.00000 34 -19.6521 2.00000 35 -19.6433 2.00000 36 -19.6407 2.00000 37 -19.4027 2.00000 38 -19.3603 2.00000 39 -19.3485 2.00000 40 -19.3430 2.00000 41 -19.3116 2.00000 42 -19.3109 2.00000 43 -19.2967 2.00000 44 -19.2924 2.00000 45 -19.2742 2.00000 46 -19.2709 2.00000 47 -19.2142 2.00000 48 -19.2087 2.00000 49 -19.1895 2.00000 50 -19.1463 2.00000 51 -19.1039 2.00000 52 -19.0832 2.00000 53 -19.0789 2.00000 54 -19.0681 2.00000 55 -19.0213 2.00000 56 -19.0193 2.00000 57 -19.0183 2.00000 58 -19.0038 2.00000 59 -18.9650 2.00000 60 -18.9424 2.00000 61 -18.9063 2.00000 62 -18.8805 2.00000 63 -13.5217 2.00000 64 -13.5202 2.00000 65 -12.9783 2.00000 66 -12.9720 2.00000 67 -12.9304 2.00000 68 -12.9272 2.00000 69 -12.8382 2.00000 70 -12.8349 2.00000 71 -11.7216 2.00000 72 -11.7215 2.00000 73 -11.7186 2.00000 74 -11.7168 2.00000 75 -11.6914 2.00000 76 -11.6912 2.00000 77 -11.4103 2.00000 78 -11.4069 2.00000 79 -11.3801 2.00000 80 -11.3764 2.00000 81 -11.3702 2.00000 82 -11.3701 2.00000 83 -11.3459 2.00000 84 -11.3393 2.00000 85 -11.3159 2.00000 86 -11.3114 2.00000 87 -11.2863 2.00000 88 -11.2826 2.00000 89 -11.2598 2.00000 90 -11.2562 2.00000 91 -11.2554 2.00000 92 -11.2548 2.00000 93 -11.2437 2.00000 94 -11.2423 2.00000 95 -9.5931 2.00000 96 -9.4227 2.00000 97 -9.3893 2.00000 98 -9.2449 2.00000 99 -9.2192 2.00000 100 -9.0069 2.00000 101 -8.9976 2.00000 102 -8.8455 2.00000 103 -8.1052 2.00000 104 -7.9781 2.00000 105 -7.8934 2.00000 106 -7.8492 2.00000 107 -7.8354 2.00000 108 -7.8156 2.00000 109 -7.7659 2.00000 110 -7.7577 2.00000 111 -7.7278 2.00000 112 -7.6461 2.00000 113 -7.6392 2.00000 114 -7.6193 2.00000 115 -7.5845 2.00000 116 -7.5594 2.00000 117 -7.5438 2.00000 118 -7.5123 2.00000 119 -7.4714 2.00000 120 -7.4646 2.00000 121 -7.4034 2.00000 122 -7.3246 2.00000 123 -7.3174 2.00000 124 -7.1995 2.00000 125 -7.1279 2.00000 126 -7.1157 2.00000 127 -7.0893 2.00000 128 -7.0210 2.00000 129 -6.9125 2.00000 130 -6.8774 2.00000 131 -6.7803 2.00000 132 -6.7699 2.00000 133 -6.7337 2.00000 134 -6.7204 2.00000 135 -6.6750 2.00000 136 -6.6277 2.00000 137 -6.5296 2.00000 138 -6.5143 2.00000 139 -6.5029 2.00000 140 -6.3888 2.00000 141 -6.3757 2.00000 142 -6.3651 2.00000 143 -6.2393 2.00000 144 -6.2315 2.00000 145 -6.0890 2.00000 146 -6.0871 2.00000 147 -5.8981 2.00000 148 -5.8587 2.00000 149 -5.4941 2.00000 150 -5.4594 2.00000 151 -5.3062 2.00000 152 -5.2826 2.00000 153 -5.0927 2.00000 154 -5.0412 2.00000 155 -5.0303 2.00000 156 -4.9782 2.00000 157 -4.9658 2.00000 158 -4.8136 2.00000 159 -4.7147 2.00000 160 -4.6960 2.00000 161 -4.6870 2.00000 162 -4.5774 2.00000 163 -4.5714 2.00000 164 -4.5231 2.00000 165 -4.4723 2.00000 166 -4.4469 2.00000 167 -4.2881 2.00000 168 -4.2733 2.00000 169 -3.9282 2.00000 170 -3.8500 2.00000 171 -3.8236 2.00000 172 -3.7808 2.00000 173 -3.7538 2.00000 174 -3.7288 2.00000 175 -3.6472 2.00000 176 -3.6163 2.00000 177 -3.5999 2.00000 178 -3.5798 2.00000 179 -3.5384 2.00000 180 -3.4872 2.00000 181 -3.4000 2.00000 182 -3.3987 2.00000 183 -3.3952 2.00000 184 -3.3713 2.00000 185 -3.3286 2.00000 186 -3.3151 2.00000 187 -3.2887 2.00000 188 -3.2581 2.00000 189 -3.2574 2.00000 190 -3.2333 2.00000 191 -3.1724 2.00000 192 -3.1274 2.00000 193 -3.1040 2.00000 194 -3.0821 2.00000 195 -3.0506 2.00000 196 -2.9761 2.00000 197 -2.9756 2.00000 198 -2.9556 2.00000 199 -2.9437 2.00000 200 -2.8899 2.00000 201 -2.8741 2.00000 202 -2.7994 2.00000 203 -2.7413 2.00000 204 -2.7311 2.00000 205 -2.7205 2.00000 206 -2.6928 2.00000 207 -2.6725 2.00000 208 -2.6543 2.00000 209 -2.5455 2.00000 210 -2.5292 2.00000 211 -2.4338 2.00000 212 -2.4033 2.00000 213 -2.3889 2.00000 214 -2.3862 2.00000 215 -2.3129 2.00000 216 -2.3097 2.00000 217 -2.2942 2.00000 218 -2.2384 2.00000 219 -2.2111 2.00000 220 -2.1418 2.00000 221 -2.0794 2.00000 222 -2.0765 2.00000 223 -2.0560 2.00000 224 -1.9362 2.00000 225 -1.9317 2.00000 226 -1.9179 2.00000 227 -1.9068 2.00000 228 -1.8856 2.00000 229 -1.6923 2.00000 230 -1.6882 2.00000 231 -1.6705 2.00000 232 -1.6602 2.00000 233 -1.6251 2.00000 234 -1.6212 2.00000 235 -1.5414 2.00000 236 -1.5135 2.00000 237 -1.4209 2.00000 238 -1.4196 2.00000 239 -1.3972 2.00000 240 -1.3425 2.00000 241 -1.3104 2.00000 242 -1.3101 2.00000 243 -1.3045 2.00000 244 -1.2991 2.00000 245 -1.2756 2.00000 246 -1.2289 2.00000 247 -1.2226 2.00000 248 -1.2024 2.00000 249 -1.1976 2.00000 250 -1.1654 2.00000 251 -1.1414 2.00000 252 -1.1134 2.00000 253 -1.1054 2.00000 254 -1.0777 2.00000 255 -1.0760 2.00000 256 -1.0633 2.00000 257 -1.0404 2.00000 258 -1.0345 2.00000 259 -1.0278 2.00000 260 -1.0158 2.00000 261 -0.9890 2.00000 262 -0.9813 2.00000 263 -0.9736 2.00000 264 -0.9717 2.00000 265 -0.9700 2.00000 266 -0.9594 2.00000 267 -0.9022 2.00000 268 -0.8883 2.00000 269 -0.8690 2.00000 270 -0.8544 2.00000 271 -0.8100 2.00000 272 -0.8059 2.00000 273 -0.8039 2.00000 274 -0.7861 2.00000 275 -0.7106 2.00000 276 -0.7068 2.00000 277 -0.7003 2.00000 278 -0.6889 2.00000 279 -0.4888 2.00000 280 -0.4789 2.00000 281 4.4760 0.00000 282 5.6164 0.00000 283 5.7915 0.00000 284 6.1160 0.00000 285 6.2208 0.00000 286 6.3812 0.00000 287 6.4496 0.00000 288 6.4978 0.00000 289 6.6371 0.00000 290 6.7390 0.00000 291 6.8337 0.00000 292 6.9328 0.00000 293 6.9814 0.00000 294 7.0216 0.00000 295 7.1613 0.00000 296 7.1644 0.00000 297 7.1674 0.00000 298 7.2661 0.00000 299 7.3758 0.00000 300 7.4736 0.00000 301 7.4972 0.00000 302 7.5178 0.00000 303 7.5819 0.00000 304 7.5918 0.00000 305 7.6002 0.00000 306 7.6055 0.00000 307 7.6347 0.00000 308 7.7382 0.00000 309 7.7513 0.00000 310 7.7998 0.00000 311 7.8267 0.00000 312 7.8406 0.00000 313 7.8736 0.00000 314 7.9519 0.00000 315 7.9574 0.00000 316 7.9690 0.00000 317 7.9944 0.00000 318 7.9997 0.00000 319 8.0327 0.00000 320 8.0654 0.00000 321 8.0870 0.00000 322 8.1039 0.00000 323 8.1489 0.00000 324 8.2236 0.00000 325 8.2631 0.00000 326 8.2704 0.00000 327 8.2800 0.00000 328 8.3209 0.00000 329 8.3826 0.00000 330 8.4251 0.00000 331 8.4589 0.00000 332 8.4949 0.00000 333 8.5185 0.00000 334 8.5274 0.00000 335 8.5280 0.00000 336 8.5674 0.00000 337 8.6075 0.00000 338 8.6180 0.00000 339 8.7063 0.00000 340 8.7199 0.00000 341 8.7478 0.00000 342 8.7604 0.00000 343 8.7841 0.00000 344 8.8004 0.00000 345 8.8064 0.00000 346 8.8623 0.00000 347 8.8960 0.00000 348 8.9372 0.00000 349 8.9521 0.00000 350 9.0377 0.00000 351 9.0449 0.00000 352 9.0716 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2180 2.00000 2 -28.2180 2.00000 3 -27.8766 2.00000 4 -27.8766 2.00000 5 -27.7704 2.00000 6 -27.7704 2.00000 7 -27.7642 2.00000 8 -27.7642 2.00000 9 -23.5484 2.00000 10 -23.5408 2.00000 11 -23.4851 2.00000 12 -23.4804 2.00000 13 -23.2594 2.00000 14 -23.2529 2.00000 15 -23.1976 2.00000 16 -23.1940 2.00000 17 -20.0669 2.00000 18 -20.0428 2.00000 19 -20.0024 2.00000 20 -19.9835 2.00000 21 -19.9111 2.00000 22 -19.8985 2.00000 23 -19.8922 2.00000 24 -19.8865 2.00000 25 -19.8194 2.00000 26 -19.8052 2.00000 27 -19.8022 2.00000 28 -19.7989 2.00000 29 -19.7047 2.00000 30 -19.7040 2.00000 31 -19.6812 2.00000 32 -19.6692 2.00000 33 -19.6626 2.00000 34 -19.6516 2.00000 35 -19.6475 2.00000 36 -19.6384 2.00000 37 -19.4003 2.00000 38 -19.3624 2.00000 39 -19.3487 2.00000 40 -19.3448 2.00000 41 -19.3161 2.00000 42 -19.3066 2.00000 43 -19.2955 2.00000 44 -19.2941 2.00000 45 -19.2743 2.00000 46 -19.2685 2.00000 47 -19.2206 2.00000 48 -19.2053 2.00000 49 -19.1815 2.00000 50 -19.1520 2.00000 51 -19.1026 2.00000 52 -19.0834 2.00000 53 -19.0786 2.00000 54 -19.0691 2.00000 55 -19.0211 2.00000 56 -19.0197 2.00000 57 -19.0185 2.00000 58 -19.0031 2.00000 59 -18.9650 2.00000 60 -18.9423 2.00000 61 -18.9063 2.00000 62 -18.8807 2.00000 63 -13.5209 2.00000 64 -13.5209 2.00000 65 -12.9755 2.00000 66 -12.9750 2.00000 67 -12.9289 2.00000 68 -12.9285 2.00000 69 -12.8366 2.00000 70 -12.8362 2.00000 71 -11.7218 2.00000 72 -11.7214 2.00000 73 -11.7180 2.00000 74 -11.7173 2.00000 75 -11.6913 2.00000 76 -11.6912 2.00000 77 -11.4088 2.00000 78 -11.4087 2.00000 79 -11.3795 2.00000 80 -11.3792 2.00000 81 -11.3692 2.00000 82 -11.3688 2.00000 83 -11.3430 2.00000 84 -11.3430 2.00000 85 -11.3134 2.00000 86 -11.3134 2.00000 87 -11.2844 2.00000 88 -11.2843 2.00000 89 -11.2585 2.00000 90 -11.2582 2.00000 91 -11.2551 2.00000 92 -11.2549 2.00000 93 -11.2430 2.00000 94 -11.2430 2.00000 95 -9.5805 2.00000 96 -9.4570 2.00000 97 -9.3735 2.00000 98 -9.2570 2.00000 99 -9.1767 2.00000 100 -9.0611 2.00000 101 -8.9619 2.00000 102 -8.8535 2.00000 103 -8.0963 2.00000 104 -7.9795 2.00000 105 -7.9322 2.00000 106 -7.8354 2.00000 107 -7.8199 2.00000 108 -7.8096 2.00000 109 -7.7648 2.00000 110 -7.7641 2.00000 111 -7.7015 2.00000 112 -7.6991 2.00000 113 -7.5958 2.00000 114 -7.5921 2.00000 115 -7.5841 2.00000 116 -7.5768 2.00000 117 -7.5378 2.00000 118 -7.5326 2.00000 119 -7.4715 2.00000 120 -7.4633 2.00000 121 -7.3913 2.00000 122 -7.3407 2.00000 123 -7.2755 2.00000 124 -7.2139 2.00000 125 -7.1610 2.00000 126 -7.1216 2.00000 127 -7.0924 2.00000 128 -7.0795 2.00000 129 -6.8613 2.00000 130 -6.8476 2.00000 131 -6.8116 2.00000 132 -6.7687 2.00000 133 -6.7233 2.00000 134 -6.6794 2.00000 135 -6.6779 2.00000 136 -6.6277 2.00000 137 -6.5673 2.00000 138 -6.5325 2.00000 139 -6.4803 2.00000 140 -6.3924 2.00000 141 -6.3747 2.00000 142 -6.3665 2.00000 143 -6.2353 2.00000 144 -6.2332 2.00000 145 -6.0957 2.00000 146 -6.0783 2.00000 147 -5.8898 2.00000 148 -5.8674 2.00000 149 -5.4830 2.00000 150 -5.4675 2.00000 151 -5.3252 2.00000 152 -5.2791 2.00000 153 -5.0728 2.00000 154 -5.0562 2.00000 155 -5.0303 2.00000 156 -4.9777 2.00000 157 -4.9019 2.00000 158 -4.8694 2.00000 159 -4.7177 2.00000 160 -4.7136 2.00000 161 -4.6206 2.00000 162 -4.5977 2.00000 163 -4.5618 2.00000 164 -4.5429 2.00000 165 -4.4724 2.00000 166 -4.4633 2.00000 167 -4.2959 2.00000 168 -4.2698 2.00000 169 -3.9385 2.00000 170 -3.8650 2.00000 171 -3.8025 2.00000 172 -3.7792 2.00000 173 -3.7503 2.00000 174 -3.7193 2.00000 175 -3.6687 2.00000 176 -3.6451 2.00000 177 -3.5797 2.00000 178 -3.5712 2.00000 179 -3.5360 2.00000 180 -3.5109 2.00000 181 -3.4039 2.00000 182 -3.3953 2.00000 183 -3.3752 2.00000 184 -3.3576 2.00000 185 -3.3127 2.00000 186 -3.3091 2.00000 187 -3.2946 2.00000 188 -3.2853 2.00000 189 -3.2459 2.00000 190 -3.2303 2.00000 191 -3.1820 2.00000 192 -3.1043 2.00000 193 -3.0983 2.00000 194 -3.0689 2.00000 195 -3.0486 2.00000 196 -3.0209 2.00000 197 -3.0100 2.00000 198 -2.9702 2.00000 199 -2.9219 2.00000 200 -2.8685 2.00000 201 -2.8341 2.00000 202 -2.8209 2.00000 203 -2.7283 2.00000 204 -2.7279 2.00000 205 -2.7098 2.00000 206 -2.6985 2.00000 207 -2.6733 2.00000 208 -2.6589 2.00000 209 -2.5551 2.00000 210 -2.5229 2.00000 211 -2.4262 2.00000 212 -2.4233 2.00000 213 -2.3696 2.00000 214 -2.3640 2.00000 215 -2.3235 2.00000 216 -2.3067 2.00000 217 -2.2982 2.00000 218 -2.2664 2.00000 219 -2.2240 2.00000 220 -2.1202 2.00000 221 -2.0957 2.00000 222 -2.0653 2.00000 223 -2.0448 2.00000 224 -1.9410 2.00000 225 -1.9374 2.00000 226 -1.9182 2.00000 227 -1.9087 2.00000 228 -1.8947 2.00000 229 -1.6915 2.00000 230 -1.6889 2.00000 231 -1.6596 2.00000 232 -1.6507 2.00000 233 -1.6402 2.00000 234 -1.5919 2.00000 235 -1.5328 2.00000 236 -1.5324 2.00000 237 -1.4357 2.00000 238 -1.4157 2.00000 239 -1.3957 2.00000 240 -1.3377 2.00000 241 -1.3348 2.00000 242 -1.3091 2.00000 243 -1.2860 2.00000 244 -1.2816 2.00000 245 -1.2728 2.00000 246 -1.2433 2.00000 247 -1.2292 2.00000 248 -1.2160 2.00000 249 -1.1863 2.00000 250 -1.1575 2.00000 251 -1.1458 2.00000 252 -1.1195 2.00000 253 -1.1094 2.00000 254 -1.1076 2.00000 255 -1.0683 2.00000 256 -1.0654 2.00000 257 -1.0511 2.00000 258 -1.0266 2.00000 259 -1.0237 2.00000 260 -1.0006 2.00000 261 -1.0004 2.00000 262 -0.9769 2.00000 263 -0.9632 2.00000 264 -0.9616 2.00000 265 -0.9420 2.00000 266 -0.9262 2.00000 267 -0.9187 2.00000 268 -0.9083 2.00000 269 -0.8763 2.00000 270 -0.8660 2.00000 271 -0.8411 2.00000 272 -0.8079 2.00000 273 -0.8051 2.00000 274 -0.7806 2.00000 275 -0.7257 2.00000 276 -0.7052 2.00000 277 -0.6948 2.00000 278 -0.6550 2.00000 279 -0.4976 2.00000 280 -0.4871 2.00000 281 4.8298 0.00000 282 4.9884 0.00000 283 5.9062 0.00000 284 5.9823 0.00000 285 6.2684 0.00000 286 6.4403 0.00000 287 6.4609 0.00000 288 6.5384 0.00000 289 6.6978 0.00000 290 6.7987 0.00000 291 6.9414 0.00000 292 7.0167 0.00000 293 7.0758 0.00000 294 7.0839 0.00000 295 7.0908 0.00000 296 7.2005 0.00000 297 7.2286 0.00000 298 7.3379 0.00000 299 7.3566 0.00000 300 7.3676 0.00000 301 7.4350 0.00000 302 7.4439 0.00000 303 7.5387 0.00000 304 7.5873 0.00000 305 7.6140 0.00000 306 7.6588 0.00000 307 7.6924 0.00000 308 7.7050 0.00000 309 7.7142 0.00000 310 7.7650 0.00000 311 7.7760 0.00000 312 7.8183 0.00000 313 7.8502 0.00000 314 7.8704 0.00000 315 7.9060 0.00000 316 7.9434 0.00000 317 7.9655 0.00000 318 8.0170 0.00000 319 8.0379 0.00000 320 8.0703 0.00000 321 8.1044 0.00000 322 8.1618 0.00000 323 8.1626 0.00000 324 8.2133 0.00000 325 8.2665 0.00000 326 8.2751 0.00000 327 8.3049 0.00000 328 8.3097 0.00000 329 8.3759 0.00000 330 8.3795 0.00000 331 8.3915 0.00000 332 8.4401 0.00000 333 8.4745 0.00000 334 8.5126 0.00000 335 8.5653 0.00000 336 8.5967 0.00000 337 8.6011 0.00000 338 8.6462 0.00000 339 8.6948 0.00000 340 8.7424 0.00000 341 8.7606 0.00000 342 8.7639 0.00000 343 8.7858 0.00000 344 8.8046 0.00000 345 8.8151 0.00000 346 8.8629 0.00000 347 8.9256 0.00000 348 8.9701 0.00000 349 8.9718 0.00000 350 9.0053 0.00000 351 9.0271 0.00000 352 9.0546 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2180 2.00000 2 -28.2180 2.00000 3 -27.8767 2.00000 4 -27.8766 2.00000 5 -27.7704 2.00000 6 -27.7704 2.00000 7 -27.7643 2.00000 8 -27.7642 2.00000 9 -23.5477 2.00000 10 -23.5416 2.00000 11 -23.4860 2.00000 12 -23.4796 2.00000 13 -23.2598 2.00000 14 -23.2524 2.00000 15 -23.1972 2.00000 16 -23.1945 2.00000 17 -20.0672 2.00000 18 -20.0431 2.00000 19 -20.0019 2.00000 20 -19.9824 2.00000 21 -19.9051 2.00000 22 -19.8988 2.00000 23 -19.8977 2.00000 24 -19.8877 2.00000 25 -19.8213 2.00000 26 -19.8047 2.00000 27 -19.8014 2.00000 28 -19.7988 2.00000 29 -19.7055 2.00000 30 -19.7027 2.00000 31 -19.6835 2.00000 32 -19.6635 2.00000 33 -19.6632 2.00000 34 -19.6555 2.00000 35 -19.6483 2.00000 36 -19.6367 2.00000 37 -19.3978 2.00000 38 -19.3641 2.00000 39 -19.3489 2.00000 40 -19.3463 2.00000 41 -19.3209 2.00000 42 -19.3021 2.00000 43 -19.2978 2.00000 44 -19.2919 2.00000 45 -19.2746 2.00000 46 -19.2669 2.00000 47 -19.2262 2.00000 48 -19.1973 2.00000 49 -19.1772 2.00000 50 -19.1585 2.00000 51 -19.1038 2.00000 52 -19.0835 2.00000 53 -19.0780 2.00000 54 -19.0687 2.00000 55 -19.0207 2.00000 56 -19.0205 2.00000 57 -19.0187 2.00000 58 -19.0023 2.00000 59 -18.9650 2.00000 60 -18.9421 2.00000 61 -18.9063 2.00000 62 -18.8808 2.00000 63 -13.5216 2.00000 64 -13.5203 2.00000 65 -12.9782 2.00000 66 -12.9723 2.00000 67 -12.9299 2.00000 68 -12.9273 2.00000 69 -12.8384 2.00000 70 -12.8344 2.00000 71 -11.7221 2.00000 72 -11.7213 2.00000 73 -11.7179 2.00000 74 -11.7175 2.00000 75 -11.6914 2.00000 76 -11.6911 2.00000 77 -11.4101 2.00000 78 -11.4071 2.00000 79 -11.3797 2.00000 80 -11.3772 2.00000 81 -11.3709 2.00000 82 -11.3696 2.00000 83 -11.3464 2.00000 84 -11.3388 2.00000 85 -11.3155 2.00000 86 -11.3122 2.00000 87 -11.2865 2.00000 88 -11.2823 2.00000 89 -11.2602 2.00000 90 -11.2557 2.00000 91 -11.2555 2.00000 92 -11.2550 2.00000 93 -11.2437 2.00000 94 -11.2424 2.00000 95 -9.5931 2.00000 96 -9.4167 2.00000 97 -9.3804 2.00000 98 -9.2342 2.00000 99 -9.2209 2.00000 100 -9.0408 2.00000 101 -9.0285 2.00000 102 -8.8011 2.00000 103 -8.0983 2.00000 104 -7.9856 2.00000 105 -7.9099 2.00000 106 -7.8626 2.00000 107 -7.8267 2.00000 108 -7.8078 2.00000 109 -7.7778 2.00000 110 -7.7625 2.00000 111 -7.7232 2.00000 112 -7.6269 2.00000 113 -7.6103 2.00000 114 -7.6102 2.00000 115 -7.5867 2.00000 116 -7.5645 2.00000 117 -7.5373 2.00000 118 -7.5206 2.00000 119 -7.4682 2.00000 120 -7.4467 2.00000 121 -7.3882 2.00000 122 -7.3684 2.00000 123 -7.3233 2.00000 124 -7.2188 2.00000 125 -7.1182 2.00000 126 -7.1178 2.00000 127 -7.0942 2.00000 128 -7.0291 2.00000 129 -6.9487 2.00000 130 -6.8865 2.00000 131 -6.7447 2.00000 132 -6.7428 2.00000 133 -6.7339 2.00000 134 -6.6897 2.00000 135 -6.6506 2.00000 136 -6.6450 2.00000 137 -6.5744 2.00000 138 -6.5417 2.00000 139 -6.4860 2.00000 140 -6.3833 2.00000 141 -6.3751 2.00000 142 -6.3597 2.00000 143 -6.2435 2.00000 144 -6.2279 2.00000 145 -6.1053 2.00000 146 -6.0665 2.00000 147 -5.8818 2.00000 148 -5.8763 2.00000 149 -5.5159 2.00000 150 -5.4171 2.00000 151 -5.3451 2.00000 152 -5.2758 2.00000 153 -5.0905 2.00000 154 -5.0665 2.00000 155 -4.9878 2.00000 156 -4.9842 2.00000 157 -4.9268 2.00000 158 -4.8229 2.00000 159 -4.7605 2.00000 160 -4.7075 2.00000 161 -4.6328 2.00000 162 -4.5854 2.00000 163 -4.5697 2.00000 164 -4.5129 2.00000 165 -4.4842 2.00000 166 -4.4713 2.00000 167 -4.3007 2.00000 168 -4.2670 2.00000 169 -3.9546 2.00000 170 -3.8428 2.00000 171 -3.8240 2.00000 172 -3.7796 2.00000 173 -3.7438 2.00000 174 -3.7346 2.00000 175 -3.6346 2.00000 176 -3.6201 2.00000 177 -3.6137 2.00000 178 -3.5523 2.00000 179 -3.5377 2.00000 180 -3.5233 2.00000 181 -3.4332 2.00000 182 -3.3909 2.00000 183 -3.3745 2.00000 184 -3.3573 2.00000 185 -3.3272 2.00000 186 -3.3024 2.00000 187 -3.2876 2.00000 188 -3.2720 2.00000 189 -3.2388 2.00000 190 -3.2257 2.00000 191 -3.1810 2.00000 192 -3.1384 2.00000 193 -3.1066 2.00000 194 -3.0679 2.00000 195 -3.0301 2.00000 196 -3.0084 2.00000 197 -2.9970 2.00000 198 -2.9495 2.00000 199 -2.9274 2.00000 200 -2.8647 2.00000 201 -2.8459 2.00000 202 -2.7969 2.00000 203 -2.7336 2.00000 204 -2.7284 2.00000 205 -2.7247 2.00000 206 -2.6955 2.00000 207 -2.6907 2.00000 208 -2.6444 2.00000 209 -2.5672 2.00000 210 -2.5152 2.00000 211 -2.4512 2.00000 212 -2.4059 2.00000 213 -2.3563 2.00000 214 -2.3557 2.00000 215 -2.3491 2.00000 216 -2.3061 2.00000 217 -2.3027 2.00000 218 -2.2237 2.00000 219 -2.2012 2.00000 220 -2.1587 2.00000 221 -2.0757 2.00000 222 -2.0697 2.00000 223 -2.0603 2.00000 224 -1.9470 2.00000 225 -1.9444 2.00000 226 -1.9333 2.00000 227 -1.9127 2.00000 228 -1.8871 2.00000 229 -1.6891 2.00000 230 -1.6807 2.00000 231 -1.6555 2.00000 232 -1.6530 2.00000 233 -1.6455 2.00000 234 -1.5901 2.00000 235 -1.5360 2.00000 236 -1.5263 2.00000 237 -1.4302 2.00000 238 -1.4120 2.00000 239 -1.4078 2.00000 240 -1.3622 2.00000 241 -1.3423 2.00000 242 -1.2994 2.00000 243 -1.2954 2.00000 244 -1.2897 2.00000 245 -1.2635 2.00000 246 -1.2592 2.00000 247 -1.2066 2.00000 248 -1.1914 2.00000 249 -1.1825 2.00000 250 -1.1596 2.00000 251 -1.1530 2.00000 252 -1.1184 2.00000 253 -1.1172 2.00000 254 -1.0984 2.00000 255 -1.0635 2.00000 256 -1.0474 2.00000 257 -1.0446 2.00000 258 -1.0367 2.00000 259 -1.0366 2.00000 260 -1.0208 2.00000 261 -1.0056 2.00000 262 -1.0003 2.00000 263 -0.9637 2.00000 264 -0.9458 2.00000 265 -0.9313 2.00000 266 -0.9301 2.00000 267 -0.9226 2.00000 268 -0.8884 2.00000 269 -0.8628 2.00000 270 -0.8570 2.00000 271 -0.8411 2.00000 272 -0.8356 2.00000 273 -0.8049 2.00000 274 -0.7826 2.00000 275 -0.7228 2.00000 276 -0.7122 2.00000 277 -0.6930 2.00000 278 -0.6604 2.00000 279 -0.4944 2.00000 280 -0.4810 2.00000 281 5.0227 0.00000 282 5.1825 0.00000 283 5.2644 0.00000 284 5.7965 0.00000 285 6.3807 0.00000 286 6.4326 0.00000 287 6.6511 0.00000 288 6.7149 0.00000 289 6.8128 0.00000 290 6.8815 0.00000 291 6.9109 0.00000 292 6.9558 0.00000 293 7.0766 0.00000 294 7.1608 0.00000 295 7.1729 0.00000 296 7.1884 0.00000 297 7.2135 0.00000 298 7.2444 0.00000 299 7.2889 0.00000 300 7.3346 0.00000 301 7.4006 0.00000 302 7.5457 0.00000 303 7.5501 0.00000 304 7.6020 0.00000 305 7.6381 0.00000 306 7.6655 0.00000 307 7.7050 0.00000 308 7.7214 0.00000 309 7.7306 0.00000 310 7.7383 0.00000 311 7.8105 0.00000 312 7.8203 0.00000 313 7.8286 0.00000 314 7.8756 0.00000 315 7.8804 0.00000 316 7.9304 0.00000 317 7.9402 0.00000 318 7.9528 0.00000 319 7.9533 0.00000 320 8.0568 0.00000 321 8.0779 0.00000 322 8.1204 0.00000 323 8.2212 0.00000 324 8.2403 0.00000 325 8.2522 0.00000 326 8.2872 0.00000 327 8.3006 0.00000 328 8.3050 0.00000 329 8.3957 0.00000 330 8.4402 0.00000 331 8.4408 0.00000 332 8.4838 0.00000 333 8.4997 0.00000 334 8.5443 0.00000 335 8.5561 0.00000 336 8.5572 0.00000 337 8.5878 0.00000 338 8.5999 0.00000 339 8.6542 0.00000 340 8.6580 0.00000 341 8.6979 0.00000 342 8.7088 0.00000 343 8.7391 0.00000 344 8.8351 0.00000 345 8.8455 0.00000 346 8.8552 0.00000 347 8.8592 0.00000 348 8.9135 0.00000 349 8.9337 0.00000 350 9.0040 0.00000 351 9.0079 0.00000 352 9.0435 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2180 2.00000 2 -28.2180 2.00000 3 -27.8767 2.00000 4 -27.8766 2.00000 5 -27.7704 2.00000 6 -27.7704 2.00000 7 -27.7643 2.00000 8 -27.7642 2.00000 9 -23.5489 2.00000 10 -23.5398 2.00000 11 -23.4842 2.00000 12 -23.4811 2.00000 13 -23.2593 2.00000 14 -23.2537 2.00000 15 -23.1983 2.00000 16 -23.1938 2.00000 17 -20.0730 2.00000 18 -20.0389 2.00000 19 -20.0183 2.00000 20 -19.9665 2.00000 21 -19.9109 2.00000 22 -19.8945 2.00000 23 -19.8930 2.00000 24 -19.8868 2.00000 25 -19.8184 2.00000 26 -19.8057 2.00000 27 -19.8005 2.00000 28 -19.7972 2.00000 29 -19.7056 2.00000 30 -19.7025 2.00000 31 -19.6831 2.00000 32 -19.6828 2.00000 33 -19.6634 2.00000 34 -19.6517 2.00000 35 -19.6476 2.00000 36 -19.6273 2.00000 37 -19.3974 2.00000 38 -19.3593 2.00000 39 -19.3502 2.00000 40 -19.3427 2.00000 41 -19.3120 2.00000 42 -19.3111 2.00000 43 -19.2971 2.00000 44 -19.2934 2.00000 45 -19.2730 2.00000 46 -19.2645 2.00000 47 -19.2152 2.00000 48 -19.2061 2.00000 49 -19.1932 2.00000 50 -19.1498 2.00000 51 -19.1015 2.00000 52 -19.0865 2.00000 53 -19.0803 2.00000 54 -19.0688 2.00000 55 -19.0224 2.00000 56 -19.0217 2.00000 57 -19.0194 2.00000 58 -19.0038 2.00000 59 -18.9643 2.00000 60 -18.9417 2.00000 61 -18.9065 2.00000 62 -18.8808 2.00000 63 -13.5236 2.00000 64 -13.5230 2.00000 65 -12.9796 2.00000 66 -12.9739 2.00000 67 -12.9224 2.00000 68 -12.9212 2.00000 69 -12.8387 2.00000 70 -12.8338 2.00000 71 -11.7225 2.00000 72 -11.7219 2.00000 73 -11.7188 2.00000 74 -11.7171 2.00000 75 -11.6938 2.00000 76 -11.6932 2.00000 77 -11.4105 2.00000 78 -11.4073 2.00000 79 -11.3808 2.00000 80 -11.3770 2.00000 81 -11.3701 2.00000 82 -11.3698 2.00000 83 -11.3472 2.00000 84 -11.3399 2.00000 85 -11.3158 2.00000 86 -11.3113 2.00000 87 -11.2866 2.00000 88 -11.2825 2.00000 89 -11.2590 2.00000 90 -11.2563 2.00000 91 -11.2560 2.00000 92 -11.2552 2.00000 93 -11.2440 2.00000 94 -11.2419 2.00000 95 -9.5468 2.00000 96 -9.3579 2.00000 97 -9.3425 2.00000 98 -9.2846 2.00000 99 -9.1666 2.00000 100 -9.0844 2.00000 101 -9.0649 2.00000 102 -8.9064 2.00000 103 -8.0602 2.00000 104 -8.0407 2.00000 105 -7.9750 2.00000 106 -7.8472 2.00000 107 -7.8375 2.00000 108 -7.8214 2.00000 109 -7.7553 2.00000 110 -7.7237 2.00000 111 -7.7128 2.00000 112 -7.6612 2.00000 113 -7.6307 2.00000 114 -7.6179 2.00000 115 -7.6073 2.00000 116 -7.5665 2.00000 117 -7.5241 2.00000 118 -7.5013 2.00000 119 -7.4535 2.00000 120 -7.4412 2.00000 121 -7.4270 2.00000 122 -7.3086 2.00000 123 -7.3058 2.00000 124 -7.2316 2.00000 125 -7.1890 2.00000 126 -7.0937 2.00000 127 -7.0215 2.00000 128 -7.0103 2.00000 129 -6.8665 2.00000 130 -6.8628 2.00000 131 -6.8211 2.00000 132 -6.7767 2.00000 133 -6.6979 2.00000 134 -6.6960 2.00000 135 -6.6740 2.00000 136 -6.6365 2.00000 137 -6.5174 2.00000 138 -6.4913 2.00000 139 -6.4708 2.00000 140 -6.4282 2.00000 141 -6.4152 2.00000 142 -6.3016 2.00000 143 -6.2984 2.00000 144 -6.2671 2.00000 145 -6.0916 2.00000 146 -6.0797 2.00000 147 -5.8922 2.00000 148 -5.8559 2.00000 149 -5.4992 2.00000 150 -5.4348 2.00000 151 -5.2848 2.00000 152 -5.2696 2.00000 153 -5.1223 2.00000 154 -5.0524 2.00000 155 -5.0052 2.00000 156 -4.9770 2.00000 157 -4.9580 2.00000 158 -4.8079 2.00000 159 -4.7166 2.00000 160 -4.6854 2.00000 161 -4.6694 2.00000 162 -4.6305 2.00000 163 -4.5972 2.00000 164 -4.5047 2.00000 165 -4.4519 2.00000 166 -4.4142 2.00000 167 -4.3776 2.00000 168 -4.3511 2.00000 169 -3.9138 2.00000 170 -3.9071 2.00000 171 -3.8608 2.00000 172 -3.7498 2.00000 173 -3.7268 2.00000 174 -3.7040 2.00000 175 -3.6098 2.00000 176 -3.5840 2.00000 177 -3.5282 2.00000 178 -3.4674 2.00000 179 -3.4620 2.00000 180 -3.4492 2.00000 181 -3.4483 2.00000 182 -3.3729 2.00000 183 -3.3497 2.00000 184 -3.3383 2.00000 185 -3.3085 2.00000 186 -3.3079 2.00000 187 -3.2726 2.00000 188 -3.2639 2.00000 189 -3.2557 2.00000 190 -3.2118 2.00000 191 -3.1999 2.00000 192 -3.1834 2.00000 193 -3.1404 2.00000 194 -3.0914 2.00000 195 -3.0764 2.00000 196 -3.0319 2.00000 197 -3.0177 2.00000 198 -2.9993 2.00000 199 -2.9479 2.00000 200 -2.9176 2.00000 201 -2.8708 2.00000 202 -2.7941 2.00000 203 -2.7820 2.00000 204 -2.7723 2.00000 205 -2.7560 2.00000 206 -2.7506 2.00000 207 -2.6865 2.00000 208 -2.6709 2.00000 209 -2.5429 2.00000 210 -2.5276 2.00000 211 -2.4318 2.00000 212 -2.3899 2.00000 213 -2.3871 2.00000 214 -2.3571 2.00000 215 -2.3312 2.00000 216 -2.3158 2.00000 217 -2.2808 2.00000 218 -2.1538 2.00000 219 -2.1453 2.00000 220 -2.1206 2.00000 221 -2.0922 2.00000 222 -2.0707 2.00000 223 -2.0181 2.00000 224 -1.9435 2.00000 225 -1.9218 2.00000 226 -1.9199 2.00000 227 -1.9197 2.00000 228 -1.9137 2.00000 229 -1.6693 2.00000 230 -1.6619 2.00000 231 -1.6525 2.00000 232 -1.6455 2.00000 233 -1.6443 2.00000 234 -1.6097 2.00000 235 -1.5571 2.00000 236 -1.5441 2.00000 237 -1.4480 2.00000 238 -1.4248 2.00000 239 -1.4007 2.00000 240 -1.3384 2.00000 241 -1.3224 2.00000 242 -1.2996 2.00000 243 -1.2942 2.00000 244 -1.2809 2.00000 245 -1.2789 2.00000 246 -1.2421 2.00000 247 -1.2109 2.00000 248 -1.1973 2.00000 249 -1.1953 2.00000 250 -1.1569 2.00000 251 -1.1223 2.00000 252 -1.1126 2.00000 253 -1.1058 2.00000 254 -1.0810 2.00000 255 -1.0788 2.00000 256 -1.0609 2.00000 257 -1.0566 2.00000 258 -1.0546 2.00000 259 -1.0439 2.00000 260 -1.0181 2.00000 261 -1.0014 2.00000 262 -0.9942 2.00000 263 -0.9829 2.00000 264 -0.9679 2.00000 265 -0.9579 2.00000 266 -0.9565 2.00000 267 -0.9112 2.00000 268 -0.8960 2.00000 269 -0.8888 2.00000 270 -0.8648 2.00000 271 -0.8568 2.00000 272 -0.8084 2.00000 273 -0.8075 2.00000 274 -0.7967 2.00000 275 -0.7353 2.00000 276 -0.7041 2.00000 277 -0.7005 2.00000 278 -0.6896 2.00000 279 -0.4928 2.00000 280 -0.4711 2.00000 281 5.0464 0.00000 282 5.2596 0.00000 283 6.0154 0.00000 284 6.0447 0.00000 285 6.1268 0.00000 286 6.2542 0.00000 287 6.4114 0.00000 288 6.5909 0.00000 289 6.5933 0.00000 290 6.6541 0.00000 291 6.8528 0.00000 292 6.8534 0.00000 293 6.8926 0.00000 294 6.9870 0.00000 295 7.1056 0.00000 296 7.1332 0.00000 297 7.1844 0.00000 298 7.1909 0.00000 299 7.2123 0.00000 300 7.3837 0.00000 301 7.4225 0.00000 302 7.4588 0.00000 303 7.5302 0.00000 304 7.5734 0.00000 305 7.6140 0.00000 306 7.6278 0.00000 307 7.6787 0.00000 308 7.7208 0.00000 309 7.7630 0.00000 310 7.8404 0.00000 311 7.8534 0.00000 312 7.8722 0.00000 313 7.8795 0.00000 314 7.9007 0.00000 315 7.9210 0.00000 316 7.9820 0.00000 317 8.0313 0.00000 318 8.0767 0.00000 319 8.0789 0.00000 320 8.1136 0.00000 321 8.1740 0.00000 322 8.1819 0.00000 323 8.2280 0.00000 324 8.2307 0.00000 325 8.3106 0.00000 326 8.3110 0.00000 327 8.3563 0.00000 328 8.3899 0.00000 329 8.3950 0.00000 330 8.4140 0.00000 331 8.4146 0.00000 332 8.5338 0.00000 333 8.5703 0.00000 334 8.5814 0.00000 335 8.5995 0.00000 336 8.6251 0.00000 337 8.6294 0.00000 338 8.6908 0.00000 339 8.6995 0.00000 340 8.7041 0.00000 341 8.7166 0.00000 342 8.7662 0.00000 343 8.7718 0.00000 344 8.7813 0.00000 345 8.8876 0.00000 346 8.8878 0.00000 347 8.9131 0.00000 348 8.9147 0.00000 349 8.9482 0.00000 350 8.9597 0.00000 351 9.0384 0.00000 352 9.0647 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2180 2.00000 2 -28.2180 2.00000 3 -27.8766 2.00000 4 -27.8766 2.00000 5 -27.7704 2.00000 6 -27.7704 2.00000 7 -27.7642 2.00000 8 -27.7642 2.00000 9 -23.5482 2.00000 10 -23.5406 2.00000 11 -23.4850 2.00000 12 -23.4803 2.00000 13 -23.2597 2.00000 14 -23.2532 2.00000 15 -23.1978 2.00000 16 -23.1942 2.00000 17 -20.0727 2.00000 18 -20.0389 2.00000 19 -20.0187 2.00000 20 -19.9666 2.00000 21 -19.9068 2.00000 22 -19.8956 2.00000 23 -19.8925 2.00000 24 -19.8904 2.00000 25 -19.8129 2.00000 26 -19.8068 2.00000 27 -19.8021 2.00000 28 -19.8003 2.00000 29 -19.7044 2.00000 30 -19.7043 2.00000 31 -19.6860 2.00000 32 -19.6796 2.00000 33 -19.6610 2.00000 34 -19.6523 2.00000 35 -19.6498 2.00000 36 -19.6261 2.00000 37 -19.3948 2.00000 38 -19.3617 2.00000 39 -19.3502 2.00000 40 -19.3440 2.00000 41 -19.3162 2.00000 42 -19.3067 2.00000 43 -19.2955 2.00000 44 -19.2953 2.00000 45 -19.2728 2.00000 46 -19.2640 2.00000 47 -19.2207 2.00000 48 -19.2020 2.00000 49 -19.1850 2.00000 50 -19.1560 2.00000 51 -19.1020 2.00000 52 -19.0860 2.00000 53 -19.0809 2.00000 54 -19.0681 2.00000 55 -19.0234 2.00000 56 -19.0209 2.00000 57 -19.0198 2.00000 58 -19.0030 2.00000 59 -18.9643 2.00000 60 -18.9416 2.00000 61 -18.9064 2.00000 62 -18.8810 2.00000 63 -13.5234 2.00000 64 -13.5232 2.00000 65 -12.9770 2.00000 66 -12.9767 2.00000 67 -12.9219 2.00000 68 -12.9216 2.00000 69 -12.8362 2.00000 70 -12.8360 2.00000 71 -11.7225 2.00000 72 -11.7221 2.00000 73 -11.7182 2.00000 74 -11.7176 2.00000 75 -11.6936 2.00000 76 -11.6934 2.00000 77 -11.4090 2.00000 78 -11.4090 2.00000 79 -11.3801 2.00000 80 -11.3797 2.00000 81 -11.3692 2.00000 82 -11.3687 2.00000 83 -11.3439 2.00000 84 -11.3439 2.00000 85 -11.3134 2.00000 86 -11.3133 2.00000 87 -11.2845 2.00000 88 -11.2844 2.00000 89 -11.2579 2.00000 90 -11.2576 2.00000 91 -11.2557 2.00000 92 -11.2556 2.00000 93 -11.2429 2.00000 94 -11.2428 2.00000 95 -9.5467 2.00000 96 -9.3574 2.00000 97 -9.3416 2.00000 98 -9.2775 2.00000 99 -9.1684 2.00000 100 -9.0930 2.00000 101 -9.0675 2.00000 102 -8.9015 2.00000 103 -8.0603 2.00000 104 -8.0387 2.00000 105 -7.9776 2.00000 106 -7.8535 2.00000 107 -7.8430 2.00000 108 -7.7891 2.00000 109 -7.7588 2.00000 110 -7.7314 2.00000 111 -7.7209 2.00000 112 -7.7023 2.00000 113 -7.6405 2.00000 114 -7.5929 2.00000 115 -7.5769 2.00000 116 -7.5459 2.00000 117 -7.5291 2.00000 118 -7.5141 2.00000 119 -7.4587 2.00000 120 -7.4380 2.00000 121 -7.4136 2.00000 122 -7.3202 2.00000 123 -7.3075 2.00000 124 -7.2337 2.00000 125 -7.1980 2.00000 126 -7.0864 2.00000 127 -7.0226 2.00000 128 -7.0064 2.00000 129 -6.8816 2.00000 130 -6.8528 2.00000 131 -6.8193 2.00000 132 -6.7842 2.00000 133 -6.7046 2.00000 134 -6.6801 2.00000 135 -6.6721 2.00000 136 -6.6642 2.00000 137 -6.5047 2.00000 138 -6.4764 2.00000 139 -6.4525 2.00000 140 -6.4488 2.00000 141 -6.4119 2.00000 142 -6.3020 2.00000 143 -6.2886 2.00000 144 -6.2841 2.00000 145 -6.0909 2.00000 146 -6.0790 2.00000 147 -5.8828 2.00000 148 -5.8660 2.00000 149 -5.4770 2.00000 150 -5.4451 2.00000 151 -5.2933 2.00000 152 -5.2821 2.00000 153 -5.0881 2.00000 154 -5.0828 2.00000 155 -5.0210 2.00000 156 -4.9786 2.00000 157 -4.8864 2.00000 158 -4.8706 2.00000 159 -4.6906 2.00000 160 -4.6758 2.00000 161 -4.6683 2.00000 162 -4.6447 2.00000 163 -4.5628 2.00000 164 -4.5542 2.00000 165 -4.4507 2.00000 166 -4.4200 2.00000 167 -4.3828 2.00000 168 -4.3466 2.00000 169 -3.9177 2.00000 170 -3.9163 2.00000 171 -3.8479 2.00000 172 -3.7293 2.00000 173 -3.7291 2.00000 174 -3.7138 2.00000 175 -3.6170 2.00000 176 -3.5734 2.00000 177 -3.5139 2.00000 178 -3.4780 2.00000 179 -3.4658 2.00000 180 -3.4610 2.00000 181 -3.4557 2.00000 182 -3.3599 2.00000 183 -3.3487 2.00000 184 -3.3471 2.00000 185 -3.3187 2.00000 186 -3.2921 2.00000 187 -3.2893 2.00000 188 -3.2570 2.00000 189 -3.2349 2.00000 190 -3.2133 2.00000 191 -3.1982 2.00000 192 -3.1735 2.00000 193 -3.1507 2.00000 194 -3.0701 2.00000 195 -3.0655 2.00000 196 -3.0540 2.00000 197 -3.0046 2.00000 198 -2.9843 2.00000 199 -2.9282 2.00000 200 -2.9216 2.00000 201 -2.8671 2.00000 202 -2.8618 2.00000 203 -2.7903 2.00000 204 -2.7731 2.00000 205 -2.7528 2.00000 206 -2.7282 2.00000 207 -2.6921 2.00000 208 -2.6819 2.00000 209 -2.5367 2.00000 210 -2.5078 2.00000 211 -2.4257 2.00000 212 -2.4031 2.00000 213 -2.3696 2.00000 214 -2.3619 2.00000 215 -2.3402 2.00000 216 -2.3073 2.00000 217 -2.2842 2.00000 218 -2.1708 2.00000 219 -2.1646 2.00000 220 -2.0953 2.00000 221 -2.0864 2.00000 222 -2.0718 2.00000 223 -2.0246 2.00000 224 -1.9418 2.00000 225 -1.9364 2.00000 226 -1.9293 2.00000 227 -1.9256 2.00000 228 -1.9054 2.00000 229 -1.6743 2.00000 230 -1.6594 2.00000 231 -1.6524 2.00000 232 -1.6443 2.00000 233 -1.6262 2.00000 234 -1.6091 2.00000 235 -1.5620 2.00000 236 -1.5325 2.00000 237 -1.4578 2.00000 238 -1.4212 2.00000 239 -1.3996 2.00000 240 -1.3423 2.00000 241 -1.3242 2.00000 242 -1.2994 2.00000 243 -1.2929 2.00000 244 -1.2831 2.00000 245 -1.2732 2.00000 246 -1.2435 2.00000 247 -1.2379 2.00000 248 -1.1961 2.00000 249 -1.1659 2.00000 250 -1.1441 2.00000 251 -1.1404 2.00000 252 -1.1308 2.00000 253 -1.1123 2.00000 254 -1.1077 2.00000 255 -1.0948 2.00000 256 -1.0601 2.00000 257 -1.0526 2.00000 258 -1.0244 2.00000 259 -1.0145 2.00000 260 -1.0120 2.00000 261 -0.9833 2.00000 262 -0.9740 2.00000 263 -0.9647 2.00000 264 -0.9616 2.00000 265 -0.9575 2.00000 266 -0.9485 2.00000 267 -0.9451 2.00000 268 -0.9228 2.00000 269 -0.8756 2.00000 270 -0.8713 2.00000 271 -0.8481 2.00000 272 -0.8390 2.00000 273 -0.8016 2.00000 274 -0.7992 2.00000 275 -0.7640 2.00000 276 -0.7106 2.00000 277 -0.6969 2.00000 278 -0.6499 2.00000 279 -0.4941 2.00000 280 -0.4853 2.00000 281 5.2198 0.00000 282 5.5176 0.00000 283 5.5851 0.00000 284 5.6632 0.00000 285 6.1901 0.00000 286 6.2479 0.00000 287 6.4237 0.00000 288 6.5806 0.00000 289 6.5869 0.00000 290 6.7083 0.00000 291 6.8887 0.00000 292 6.8975 0.00000 293 7.0167 0.00000 294 7.1208 0.00000 295 7.1504 0.00000 296 7.1613 0.00000 297 7.1896 0.00000 298 7.2855 0.00000 299 7.3235 0.00000 300 7.3422 0.00000 301 7.4234 0.00000 302 7.4587 0.00000 303 7.4593 0.00000 304 7.6043 0.00000 305 7.6318 0.00000 306 7.6358 0.00000 307 7.7090 0.00000 308 7.7137 0.00000 309 7.7192 0.00000 310 7.7530 0.00000 311 7.8209 0.00000 312 7.8686 0.00000 313 7.8720 0.00000 314 7.9035 0.00000 315 7.9538 0.00000 316 7.9857 0.00000 317 8.0046 0.00000 318 8.0110 0.00000 319 8.0679 0.00000 320 8.0965 0.00000 321 8.1509 0.00000 322 8.2026 0.00000 323 8.2413 0.00000 324 8.2454 0.00000 325 8.2640 0.00000 326 8.3096 0.00000 327 8.3220 0.00000 328 8.3424 0.00000 329 8.3889 0.00000 330 8.4084 0.00000 331 8.4466 0.00000 332 8.4470 0.00000 333 8.4661 0.00000 334 8.5464 0.00000 335 8.5762 0.00000 336 8.6121 0.00000 337 8.6264 0.00000 338 8.6520 0.00000 339 8.6668 0.00000 340 8.7250 0.00000 341 8.7417 0.00000 342 8.7930 0.00000 343 8.8419 0.00000 344 8.8696 0.00000 345 8.8864 0.00000 346 8.9070 0.00000 347 8.9489 0.00000 348 8.9611 0.00000 349 8.9789 0.00000 350 9.0172 0.00000 351 9.0243 0.00000 352 9.0569 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2180 2.00000 2 -28.2180 2.00000 3 -27.8767 2.00000 4 -27.8766 2.00000 5 -27.7704 2.00000 6 -27.7704 2.00000 7 -27.7643 2.00000 8 -27.7642 2.00000 9 -23.5474 2.00000 10 -23.5413 2.00000 11 -23.4858 2.00000 12 -23.4795 2.00000 13 -23.2602 2.00000 14 -23.2528 2.00000 15 -23.1974 2.00000 16 -23.1947 2.00000 17 -20.0728 2.00000 18 -20.0392 2.00000 19 -20.0185 2.00000 20 -19.9651 2.00000 21 -19.9003 2.00000 22 -19.9002 2.00000 23 -19.8939 2.00000 24 -19.8932 2.00000 25 -19.8078 2.00000 26 -19.8065 2.00000 27 -19.8038 2.00000 28 -19.8027 2.00000 29 -19.7059 2.00000 30 -19.7031 2.00000 31 -19.6876 2.00000 32 -19.6773 2.00000 33 -19.6597 2.00000 34 -19.6546 2.00000 35 -19.6505 2.00000 36 -19.6248 2.00000 37 -19.3921 2.00000 38 -19.3635 2.00000 39 -19.3503 2.00000 40 -19.3454 2.00000 41 -19.3211 2.00000 42 -19.3022 2.00000 43 -19.2978 2.00000 44 -19.2931 2.00000 45 -19.2727 2.00000 46 -19.2638 2.00000 47 -19.2256 2.00000 48 -19.1937 2.00000 49 -19.1826 2.00000 50 -19.1595 2.00000 51 -19.1029 2.00000 52 -19.0863 2.00000 53 -19.0815 2.00000 54 -19.0679 2.00000 55 -19.0243 2.00000 56 -19.0206 2.00000 57 -19.0198 2.00000 58 -19.0023 2.00000 59 -18.9643 2.00000 60 -18.9415 2.00000 61 -18.9064 2.00000 62 -18.8812 2.00000 63 -13.5238 2.00000 64 -13.5228 2.00000 65 -12.9793 2.00000 66 -12.9743 2.00000 67 -12.9229 2.00000 68 -12.9205 2.00000 69 -12.8387 2.00000 70 -12.8335 2.00000 71 -11.7224 2.00000 72 -11.7222 2.00000 73 -11.7194 2.00000 74 -11.7165 2.00000 75 -11.6937 2.00000 76 -11.6934 2.00000 77 -11.4104 2.00000 78 -11.4074 2.00000 79 -11.3805 2.00000 80 -11.3777 2.00000 81 -11.3706 2.00000 82 -11.3696 2.00000 83 -11.3478 2.00000 84 -11.3393 2.00000 85 -11.3154 2.00000 86 -11.3121 2.00000 87 -11.2869 2.00000 88 -11.2821 2.00000 89 -11.2592 2.00000 90 -11.2566 2.00000 91 -11.2560 2.00000 92 -11.2549 2.00000 93 -11.2440 2.00000 94 -11.2418 2.00000 95 -9.5464 2.00000 96 -9.3566 2.00000 97 -9.3408 2.00000 98 -9.2696 2.00000 99 -9.1726 2.00000 100 -9.0964 2.00000 101 -9.0741 2.00000 102 -8.8967 2.00000 103 -8.0613 2.00000 104 -8.0375 2.00000 105 -7.9798 2.00000 106 -7.8633 2.00000 107 -7.8284 2.00000 108 -7.7829 2.00000 109 -7.7649 2.00000 110 -7.7602 2.00000 111 -7.7163 2.00000 112 -7.6608 2.00000 113 -7.6439 2.00000 114 -7.6159 2.00000 115 -7.5873 2.00000 116 -7.5556 2.00000 117 -7.5083 2.00000 118 -7.4832 2.00000 119 -7.4616 2.00000 120 -7.4390 2.00000 121 -7.4176 2.00000 122 -7.3429 2.00000 123 -7.3034 2.00000 124 -7.2479 2.00000 125 -7.1862 2.00000 126 -7.0787 2.00000 127 -7.0203 2.00000 128 -6.9951 2.00000 129 -6.8840 2.00000 130 -6.8752 2.00000 131 -6.8134 2.00000 132 -6.7470 2.00000 133 -6.7379 2.00000 134 -6.7371 2.00000 135 -6.6648 2.00000 136 -6.6305 2.00000 137 -6.4815 2.00000 138 -6.4738 2.00000 139 -6.4580 2.00000 140 -6.4509 2.00000 141 -6.4109 2.00000 142 -6.3102 2.00000 143 -6.3012 2.00000 144 -6.2674 2.00000 145 -6.1041 2.00000 146 -6.0627 2.00000 147 -5.8776 2.00000 148 -5.8763 2.00000 149 -5.4971 2.00000 150 -5.3888 2.00000 151 -5.3254 2.00000 152 -5.2787 2.00000 153 -5.1048 2.00000 154 -5.0730 2.00000 155 -5.0247 2.00000 156 -4.9710 2.00000 157 -4.9456 2.00000 158 -4.8044 2.00000 159 -4.6892 2.00000 160 -4.6696 2.00000 161 -4.6644 2.00000 162 -4.6547 2.00000 163 -4.6014 2.00000 164 -4.5362 2.00000 165 -4.4438 2.00000 166 -4.4274 2.00000 167 -4.3816 2.00000 168 -4.3509 2.00000 169 -3.9184 2.00000 170 -3.9084 2.00000 171 -3.8642 2.00000 172 -3.7488 2.00000 173 -3.7228 2.00000 174 -3.6853 2.00000 175 -3.6026 2.00000 176 -3.5593 2.00000 177 -3.5034 2.00000 178 -3.4968 2.00000 179 -3.4765 2.00000 180 -3.4715 2.00000 181 -3.4318 2.00000 182 -3.3929 2.00000 183 -3.3650 2.00000 184 -3.3277 2.00000 185 -3.2888 2.00000 186 -3.2879 2.00000 187 -3.2827 2.00000 188 -3.2532 2.00000 189 -3.2340 2.00000 190 -3.2136 2.00000 191 -3.2097 2.00000 192 -3.1703 2.00000 193 -3.1489 2.00000 194 -3.0861 2.00000 195 -3.0838 2.00000 196 -3.0684 2.00000 197 -3.0028 2.00000 198 -2.9609 2.00000 199 -2.9418 2.00000 200 -2.9084 2.00000 201 -2.8588 2.00000 202 -2.8536 2.00000 203 -2.8010 2.00000 204 -2.7785 2.00000 205 -2.7516 2.00000 206 -2.7092 2.00000 207 -2.6883 2.00000 208 -2.6756 2.00000 209 -2.5723 2.00000 210 -2.4904 2.00000 211 -2.4239 2.00000 212 -2.4005 2.00000 213 -2.3814 2.00000 214 -2.3509 2.00000 215 -2.3302 2.00000 216 -2.3187 2.00000 217 -2.2840 2.00000 218 -2.1748 2.00000 219 -2.1403 2.00000 220 -2.1101 2.00000 221 -2.0899 2.00000 222 -2.0861 2.00000 223 -2.0264 2.00000 224 -1.9623 2.00000 225 -1.9283 2.00000 226 -1.9229 2.00000 227 -1.9229 2.00000 228 -1.9178 2.00000 229 -1.6703 2.00000 230 -1.6620 2.00000 231 -1.6517 2.00000 232 -1.6421 2.00000 233 -1.6137 2.00000 234 -1.6100 2.00000 235 -1.5534 2.00000 236 -1.5301 2.00000 237 -1.4448 2.00000 238 -1.4253 2.00000 239 -1.3941 2.00000 240 -1.3755 2.00000 241 -1.3279 2.00000 242 -1.3093 2.00000 243 -1.3049 2.00000 244 -1.3015 2.00000 245 -1.2769 2.00000 246 -1.2708 2.00000 247 -1.2027 2.00000 248 -1.1992 2.00000 249 -1.1539 2.00000 250 -1.1459 2.00000 251 -1.1302 2.00000 252 -1.1248 2.00000 253 -1.0990 2.00000 254 -1.0816 2.00000 255 -1.0668 2.00000 256 -1.0485 2.00000 257 -1.0467 2.00000 258 -1.0419 2.00000 259 -1.0394 2.00000 260 -1.0161 2.00000 261 -1.0079 2.00000 262 -0.9873 2.00000 263 -0.9764 2.00000 264 -0.9596 2.00000 265 -0.9584 2.00000 266 -0.9382 2.00000 267 -0.9157 2.00000 268 -0.9057 2.00000 269 -0.8796 2.00000 270 -0.8751 2.00000 271 -0.8476 2.00000 272 -0.8408 2.00000 273 -0.8016 2.00000 274 -0.8007 2.00000 275 -0.7811 2.00000 276 -0.7211 2.00000 277 -0.6901 2.00000 278 -0.6543 2.00000 279 -0.4858 2.00000 280 -0.4842 2.00000 281 5.3111 0.00000 282 5.5256 0.00000 283 5.7467 0.00000 284 5.7832 0.00000 285 5.8540 0.00000 286 5.9878 0.00000 287 6.1919 0.00000 288 6.4830 0.00000 289 6.7986 0.00000 290 6.8135 0.00000 291 6.9500 0.00000 292 7.0451 0.00000 293 7.0683 0.00000 294 7.1502 0.00000 295 7.1611 0.00000 296 7.1892 0.00000 297 7.2056 0.00000 298 7.2519 0.00000 299 7.2937 0.00000 300 7.3972 0.00000 301 7.4269 0.00000 302 7.5206 0.00000 303 7.5773 0.00000 304 7.5845 0.00000 305 7.5972 0.00000 306 7.6652 0.00000 307 7.6903 0.00000 308 7.7108 0.00000 309 7.7258 0.00000 310 7.8161 0.00000 311 7.8379 0.00000 312 7.8398 0.00000 313 7.8555 0.00000 314 7.9233 0.00000 315 7.9357 0.00000 316 7.9586 0.00000 317 8.0107 0.00000 318 8.0437 0.00000 319 8.0501 0.00000 320 8.0815 0.00000 321 8.0973 0.00000 322 8.1472 0.00000 323 8.1750 0.00000 324 8.2201 0.00000 325 8.2447 0.00000 326 8.2695 0.00000 327 8.2740 0.00000 328 8.3416 0.00000 329 8.3793 0.00000 330 8.4145 0.00000 331 8.4367 0.00000 332 8.4601 0.00000 333 8.5098 0.00000 334 8.5588 0.00000 335 8.5708 0.00000 336 8.5951 0.00000 337 8.6332 0.00000 338 8.6478 0.00000 339 8.6809 0.00000 340 8.7011 0.00000 341 8.7339 0.00000 342 8.7343 0.00000 343 8.7607 0.00000 344 8.8630 0.00000 345 8.8660 0.00000 346 8.9574 0.00000 347 8.9822 0.00000 348 8.9835 0.00000 349 9.0322 0.00000 350 9.0374 0.00000 351 9.0798 0.00000 352 9.0911 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 -14.710 0.098 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.098 -2.125 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.787 0.000 -0.000 -16.540 0.000 -0.000 -0.000 -0.001 0.000 -16.790 0.001 0.000 -16.542 0.001 -0.001 -0.001 -0.000 0.001 -16.789 -0.000 0.001 -16.541 -0.000 -0.000 -16.540 0.000 -0.000 -16.288 0.000 -0.000 -0.000 -0.001 0.000 -16.542 0.001 0.000 -16.290 0.000 -0.001 -0.001 -0.000 0.001 -16.541 -0.000 0.000 -16.289 -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 -0.005 0.000 -0.011 -0.024 -0.000 0.011 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.005 0.208 -0.000 0.066 0.013 0.000 -0.059 -0.001 0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.000 3.232 0.000 0.000 -1.227 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.011 0.066 0.000 3.072 -0.033 -0.000 -1.098 0.035 0.000 -0.000 0.029 -0.013 -0.005 -0.024 0.013 0.000 -0.033 3.214 -0.000 0.035 -1.221 0.000 0.000 -0.017 -0.010 -0.008 -0.000 0.000 -1.227 -0.000 -0.000 1.234 0.000 0.000 -0.024 -0.005 -0.000 -0.000 -0.000 0.011 -0.059 -0.000 -1.098 0.035 0.000 1.134 -0.038 -0.000 0.000 -0.024 0.014 0.004 0.024 -0.001 -0.000 0.035 -1.221 0.000 -0.038 1.241 -0.000 -0.000 0.013 0.009 0.009 -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 0.029 -0.017 -0.000 -0.024 0.013 -0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.013 -0.010 -0.000 0.014 0.009 0.000 -0.000 0.002 0.003 -0.000 0.000 0.000 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: 2925705 Edisp (eV): -12.38586 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.58706 1133.58706 1133.58706 Ewald -5213.71406 -8248.92190 -7141.67976 -0.00006 0.00007 382.62365 Hartree 6001.46848 3967.50273 4406.49385 0.00002 -0.00001 267.92635 E(xc) -2508.78017 -2513.54724 -2509.71573 0.00005 0.00000 1.13426 Local -9050.39024 -4201.92163 -5524.48003 0.00054 -0.00003 -633.66789 n-local -684.16785 -693.85818 -683.46234 0.00397 -0.00300 -2.40532 augment 156.96570 170.78780 155.45922 -0.00048 -0.00008 -0.32628 Kinetic 10178.67618 10401.59826 10177.58907 0.06668 -0.00069 -15.79333 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98131 -15.00394 -13.71803 -0.00000 0.00000 0.44281 ------------------------------------------------------------------------------------- Total -0.33621 0.22296 0.07330 0.00000 0.00000 -0.06574 in kB -0.35363 0.23451 0.07710 0.00000 0.00000 -0.06915 external pressure = -0.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.25 direct lattice vectors reciprocal lattice vectors 19.904569042 0.000000000 -0.227110939 0.050295378 -0.062489324 0.004877870 9.952284521 8.001366726 -0.113555464 -0.000000000 0.124978649 0.000000000 -0.928616314 -0.000000000 9.574898207 0.001192977 -0.000000000 0.104555453 length of vectors 19.905864667 12.770384940 9.619823487 0.080363762 0.124978649 0.104562259 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.433E-05 0.538E+02 0.125E+03 -.210E-05 -.542E+02 0.550E+00 -.457E-13 0.329E+00 -.153E-02 0.192E-07 0.692E-03 0.126E+03 -.433E-05 -.538E+02 -.125E+03 0.210E-05 0.542E+02 -.550E+00 0.457E-13 -.329E+00 0.153E-02 -.192E-07 -.692E-03 -.140E+03 0.347E-06 0.636E+02 0.140E+03 0.224E-05 -.637E+02 0.522E+00 -.162E-13 0.117E+00 -.321E-02 -.416E-07 0.118E-02 0.140E+03 -.347E-06 -.636E+02 -.140E+03 -.224E-05 0.637E+02 -.522E+00 0.162E-13 -.117E+00 0.321E-02 0.416E-07 -.118E-02 -.349E+02 -.734E+02 -.637E+02 0.344E+02 0.729E+02 0.642E+02 0.501E+00 0.520E+00 -.398E+00 -.116E-02 -.265E-02 -.999E-04 0.349E+02 -.734E+02 0.637E+02 -.344E+02 0.729E+02 -.642E+02 -.501E+00 0.520E+00 0.398E+00 0.116E-02 -.265E-02 0.998E-04 0.349E+02 0.734E+02 0.637E+02 -.344E+02 -.729E+02 -.642E+02 -.501E+00 -.520E+00 0.398E+00 0.116E-02 0.265E-02 0.999E-04 -.349E+02 0.734E+02 -.637E+02 0.344E+02 -.729E+02 0.642E+02 0.501E+00 -.520E+00 -.398E+00 -.116E-02 0.265E-02 -.998E-04 -.884E-11 -.104E-12 -.731E-12 -.144E-13 -.817E-14 0.169E-13 0.000E+00 0.169E-24 0.000E+00 0.660E-12 -.110E-12 -.662E-14 -.101E-13 0.281E-13 0.113E-13 0.215E-13 0.122E-14 0.142E-14 0.569E-24 -.255E-24 0.000E+00 0.235E-12 0.258E-12 0.124E-11 -.200E-13 0.328E-13 -.268E-13 -.146E-13 -.211E-13 0.736E-14 0.414E-24 0.475E-25 0.000E+00 -.690E-12 0.964E-13 -.266E-11 0.259E-11 0.956E-12 -.199E-11 0.400E-13 0.447E-13 -.228E-13 -.491E-24 0.829E-25 0.000E+00 -.261E-12 -.420E-13 0.829E-13 -.691E+00 -.372E-01 0.112E+01 0.676E+00 0.168E+00 -.143E+01 0.254E-01 -.936E-01 0.300E+00 -.173E-03 -.796E-03 0.272E-03 0.691E+00 -.372E-01 -.112E+01 -.676E+00 0.168E+00 0.143E+01 -.254E-01 -.936E-01 -.300E+00 0.173E-03 -.796E-03 -.272E-03 0.691E+00 0.372E-01 -.112E+01 -.676E+00 -.168E+00 0.143E+01 -.254E-01 0.936E-01 -.300E+00 0.173E-03 0.796E-03 -.272E-03 -.691E+00 0.372E-01 0.112E+01 0.676E+00 -.168E+00 -.143E+01 0.254E-01 0.936E-01 0.300E+00 -.173E-03 0.796E-03 0.272E-03 -.531E+02 0.519E+01 -.637E+01 0.521E+02 -.712E+01 0.685E+01 0.101E+01 0.194E+01 -.501E+00 -.138E-02 -.262E-02 0.663E-03 0.531E+02 0.519E+01 0.637E+01 -.521E+02 -.712E+01 -.685E+01 -.101E+01 0.194E+01 0.501E+00 0.138E-02 -.262E-02 -.663E-03 0.531E+02 -.519E+01 0.637E+01 -.521E+02 0.712E+01 -.685E+01 -.101E+01 -.194E+01 0.501E+00 0.138E-02 0.262E-02 -.663E-03 -.531E+02 -.519E+01 -.637E+01 0.521E+02 0.712E+01 0.685E+01 0.101E+01 -.194E+01 -.501E+00 -.138E-02 0.262E-02 0.663E-03 0.534E+02 -.492E+01 0.112E+02 -.559E+02 0.652E+01 -.113E+02 0.251E+01 -.160E+01 0.403E-01 0.154E-02 -.100E-02 -.511E-04 -.534E+02 -.492E+01 -.112E+02 0.559E+02 0.652E+01 0.113E+02 -.251E+01 -.160E+01 -.403E-01 -.154E-02 -.100E-02 0.512E-04 -.534E+02 0.492E+01 -.112E+02 0.559E+02 -.652E+01 0.113E+02 -.251E+01 0.160E+01 -.403E-01 -.154E-02 0.100E-02 0.511E-04 0.534E+02 0.492E+01 0.112E+02 -.559E+02 -.652E+01 -.113E+02 0.251E+01 0.160E+01 0.403E-01 0.154E-02 0.100E-02 -.512E-04 0.872E+01 -.141E-05 -.541E+02 -.907E+01 -.668E-06 0.543E+02 0.345E+00 0.331E-13 -.238E+00 -.320E-02 -.244E-07 0.115E-03 -.872E+01 0.141E-05 0.541E+02 0.907E+01 0.668E-06 -.543E+02 -.345E+00 -.331E-13 0.238E+00 0.320E-02 0.245E-07 -.115E-03 0.363E+02 -.101E-05 0.715E+02 -.368E+02 0.259E-05 -.720E+02 0.592E+00 -.643E-13 0.463E+00 -.327E-02 -.283E-07 0.184E-02 -.363E+02 0.101E-05 -.715E+02 0.368E+02 -.259E-05 0.720E+02 -.592E+00 0.643E-13 -.463E+00 0.327E-02 0.283E-07 -.184E-02 0.206E+02 -.815E+02 0.308E+02 -.208E+02 0.817E+02 -.313E+02 0.258E+00 -.128E+00 0.400E+00 -.436E-03 -.967E-03 -.486E-03 -.206E+02 -.815E+02 -.308E+02 0.208E+02 0.817E+02 0.313E+02 -.258E+00 -.128E+00 -.400E+00 0.436E-03 -.967E-03 0.486E-03 -.206E+02 0.815E+02 -.308E+02 0.208E+02 -.817E+02 0.313E+02 -.258E+00 0.128E+00 -.400E+00 0.436E-03 0.967E-03 0.486E-03 0.206E+02 0.815E+02 0.308E+02 -.208E+02 -.817E+02 -.313E+02 0.258E+00 0.128E+00 0.400E+00 -.436E-03 0.967E-03 -.486E-03 0.225E+02 -.229E+03 0.100E+03 -.324E+02 0.264E+03 -.121E+03 0.995E+01 -.354E+02 0.202E+02 -.201E-02 0.332E-03 -.234E-02 -.225E+02 -.229E+03 -.100E+03 0.324E+02 0.264E+03 0.121E+03 -.995E+01 -.354E+02 -.202E+02 0.201E-02 0.332E-03 0.234E-02 -.225E+02 0.229E+03 -.100E+03 0.324E+02 -.264E+03 0.121E+03 -.995E+01 0.354E+02 -.202E+02 0.201E-02 -.332E-03 0.234E-02 0.225E+02 0.229E+03 0.100E+03 -.324E+02 -.264E+03 -.121E+03 0.995E+01 0.354E+02 0.202E+02 -.201E-02 -.332E-03 -.234E-02 0.114E+02 0.235E+03 0.111E+03 -.199E+02 -.271E+03 -.133E+03 0.854E+01 0.361E+02 0.222E+02 -.203E-02 -.238E-02 0.105E-02 -.114E+02 0.235E+03 -.111E+03 0.199E+02 -.271E+03 0.133E+03 -.854E+01 0.361E+02 -.222E+02 0.203E-02 -.238E-02 -.105E-02 -.114E+02 -.235E+03 -.111E+03 0.199E+02 0.271E+03 0.133E+03 -.854E+01 -.361E+02 -.222E+02 0.203E-02 0.238E-02 -.105E-02 0.114E+02 -.235E+03 0.111E+03 -.199E+02 0.271E+03 -.133E+03 0.854E+01 -.361E+02 0.222E+02 -.203E-02 0.238E-02 0.105E-02 0.371E+02 0.152E+02 -.233E+03 -.515E+02 -.170E+02 0.274E+03 0.144E+02 0.185E+01 -.410E+02 -.154E-03 -.286E-02 -.446E-03 -.371E+02 0.152E+02 0.233E+03 0.515E+02 -.170E+02 -.274E+03 -.144E+02 0.185E+01 0.410E+02 0.154E-03 -.286E-02 0.446E-03 -.371E+02 -.152E+02 0.233E+03 0.515E+02 0.170E+02 -.274E+03 -.144E+02 -.185E+01 0.410E+02 0.154E-03 0.286E-02 0.446E-03 0.371E+02 -.152E+02 -.233E+03 -.515E+02 0.170E+02 0.274E+03 0.144E+02 -.185E+01 -.410E+02 -.154E-03 0.286E-02 -.446E-03 -.116E+02 -.202E+03 0.998E+02 0.324E+01 0.236E+03 -.116E+03 0.840E+01 -.340E+02 0.165E+02 -.641E-03 -.730E-03 0.485E-03 0.116E+02 -.202E+03 -.998E+02 -.324E+01 0.236E+03 0.116E+03 -.840E+01 -.340E+02 -.165E+02 0.641E-03 -.730E-03 -.485E-03 0.116E+02 0.202E+03 -.998E+02 -.324E+01 -.236E+03 0.116E+03 -.840E+01 0.340E+02 -.165E+02 0.641E-03 0.730E-03 -.485E-03 -.116E+02 0.202E+03 0.998E+02 0.324E+01 -.236E+03 -.116E+03 0.840E+01 0.340E+02 0.165E+02 -.641E-03 0.730E-03 0.485E-03 0.651E+01 0.194E+03 0.103E+03 -.169E+02 -.226E+03 -.119E+03 0.105E+02 0.320E+02 0.160E+02 -.222E-02 -.280E-02 -.193E-03 -.651E+01 0.194E+03 -.103E+03 0.169E+02 -.226E+03 0.119E+03 -.105E+02 0.320E+02 -.160E+02 0.222E-02 -.280E-02 0.193E-03 -.651E+01 -.194E+03 -.103E+03 0.169E+02 0.226E+03 0.119E+03 -.105E+02 -.320E+02 -.160E+02 0.222E-02 0.280E-02 0.193E-03 0.651E+01 -.194E+03 0.103E+03 -.169E+02 0.226E+03 -.119E+03 0.105E+02 -.320E+02 0.160E+02 -.222E-02 0.280E-02 -.193E-03 0.244E+02 -.145E+02 -.224E+03 -.370E+02 0.162E+02 0.263E+03 0.127E+02 -.166E+01 -.390E+02 -.307E-02 -.932E-03 0.401E-02 -.244E+02 -.145E+02 0.224E+03 0.370E+02 0.162E+02 -.263E+03 -.127E+02 -.166E+01 0.390E+02 0.307E-02 -.932E-03 -.401E-02 -.244E+02 0.145E+02 0.224E+03 0.370E+02 -.162E+02 -.263E+03 -.127E+02 0.166E+01 0.390E+02 0.307E-02 0.932E-03 -.401E-02 0.244E+02 0.145E+02 -.224E+03 -.370E+02 -.162E+02 0.263E+03 0.127E+02 0.166E+01 -.390E+02 -.307E-02 0.932E-03 0.401E-02 -.246E+03 -.467E+02 -.140E+02 0.286E+03 0.530E+02 0.182E+02 -.403E+02 -.632E+01 -.420E+01 0.114E-02 -.179E-02 0.875E-04 0.246E+03 -.467E+02 0.140E+02 -.286E+03 0.530E+02 -.182E+02 0.403E+02 -.632E+01 0.420E+01 -.114E-02 -.179E-02 -.876E-04 0.246E+03 0.467E+02 0.140E+02 -.286E+03 -.530E+02 -.182E+02 0.403E+02 0.632E+01 0.420E+01 -.114E-02 0.179E-02 -.875E-04 -.246E+03 0.467E+02 -.140E+02 0.286E+03 -.530E+02 0.182E+02 -.403E+02 0.632E+01 -.420E+01 0.114E-02 0.179E-02 0.876E-04 -.279E+03 0.180E+02 -.143E+01 0.326E+03 -.200E+02 0.243E+01 -.470E+02 0.192E+01 -.103E+01 0.408E-02 -.690E-03 -.762E-04 0.279E+03 0.180E+02 0.143E+01 -.326E+03 -.200E+02 -.243E+01 0.470E+02 0.192E+01 0.103E+01 -.408E-02 -.690E-03 0.762E-04 0.279E+03 -.180E+02 0.143E+01 -.326E+03 0.200E+02 -.243E+01 0.470E+02 -.192E+01 0.103E+01 -.408E-02 0.690E-03 0.762E-04 -.279E+03 -.180E+02 -.143E+01 0.326E+03 0.200E+02 0.243E+01 -.470E+02 -.192E+01 -.103E+01 0.408E-02 0.690E-03 -.762E-04 -.120E+02 -.764E-05 -.123E+03 -.297E+01 0.249E-05 0.909E+02 0.150E+02 -.443E-11 0.318E+02 -.168E-02 -.529E-08 0.851E-04 0.120E+02 0.764E-05 0.123E+03 0.297E+01 -.249E-05 -.909E+02 -.150E+02 0.443E-11 -.318E+02 0.168E-02 0.529E-08 -.851E-04 -.783E+00 0.139E-05 -.109E+03 -.328E+01 -.211E-05 0.758E+02 0.406E+01 -.458E-11 0.329E+02 0.110E-02 0.216E-07 -.556E-03 0.783E+00 -.139E-05 0.109E+03 0.328E+01 0.211E-05 -.758E+02 -.406E+01 0.458E-11 -.329E+02 -.110E-02 -.216E-07 0.556E-03 0.272E+02 0.529E+02 -.181E+01 -.318E+02 -.209E+02 -.823E+01 0.459E+01 -.320E+02 0.101E+02 0.457E-03 0.260E-02 0.742E-03 -.272E+02 0.529E+02 0.181E+01 0.318E+02 -.209E+02 0.823E+01 -.459E+01 -.320E+02 -.101E+02 -.457E-03 0.260E-02 -.742E-03 -.272E+02 -.529E+02 0.181E+01 0.318E+02 0.209E+02 0.823E+01 -.459E+01 0.320E+02 -.101E+02 -.457E-03 -.260E-02 -.742E-03 0.272E+02 -.529E+02 -.181E+01 -.318E+02 0.209E+02 -.823E+01 0.459E+01 0.320E+02 0.101E+02 0.457E-03 -.260E-02 0.742E-03 0.198E+02 -.108E+03 0.153E+03 -.552E+02 0.101E+03 -.171E+03 0.354E+02 0.632E+01 0.179E+02 -.992E-03 -.208E-02 0.161E-02 -.198E+02 -.108E+03 -.153E+03 0.552E+02 0.101E+03 0.171E+03 -.354E+02 0.632E+01 -.179E+02 0.992E-03 -.208E-02 -.161E-02 -.198E+02 0.108E+03 -.153E+03 0.552E+02 -.101E+03 0.171E+03 -.354E+02 -.632E+01 -.179E+02 0.992E-03 0.208E-02 -.161E-02 0.198E+02 0.108E+03 0.153E+03 -.552E+02 -.101E+03 -.171E+03 0.354E+02 -.632E+01 0.179E+02 -.992E-03 0.208E-02 0.161E-02 0.221E+02 0.992E+02 0.121E+03 -.586E+02 -.861E+02 -.124E+03 0.365E+02 -.130E+02 0.371E+01 -.114E-02 -.638E-04 -.457E-02 -.221E+02 0.992E+02 -.121E+03 0.586E+02 -.861E+02 0.124E+03 -.365E+02 -.130E+02 -.371E+01 0.114E-02 -.637E-04 0.457E-02 -.221E+02 -.992E+02 -.121E+03 0.586E+02 0.861E+02 0.124E+03 -.365E+02 0.130E+02 -.371E+01 0.114E-02 0.638E-04 0.457E-02 0.221E+02 -.992E+02 0.121E+03 -.586E+02 0.861E+02 -.124E+03 0.365E+02 0.130E+02 0.371E+01 -.114E-02 0.637E-04 -.457E-02 -.178E+02 0.335E+02 -.279E+02 0.397E+02 -.117E+02 0.409E+02 -.218E+02 -.218E+02 -.130E+02 -.152E-02 -.503E-03 0.383E-03 0.178E+02 0.335E+02 0.279E+02 -.397E+02 -.117E+02 -.409E+02 0.218E+02 -.218E+02 0.130E+02 0.152E-02 -.503E-03 -.383E-03 0.178E+02 -.335E+02 0.279E+02 -.397E+02 0.117E+02 -.409E+02 0.218E+02 0.218E+02 0.130E+02 0.152E-02 0.503E-03 -.383E-03 -.178E+02 -.335E+02 -.279E+02 0.397E+02 0.117E+02 0.409E+02 -.218E+02 0.218E+02 -.130E+02 -.152E-02 0.503E-03 0.383E-03 0.346E+02 -.471E-05 -.528E+02 -.630E+02 0.553E-08 0.298E+02 0.283E+02 -.318E-11 0.229E+02 0.126E-02 0.169E-07 -.229E-02 -.346E+02 0.471E-05 0.528E+02 0.630E+02 -.553E-08 -.298E+02 -.283E+02 0.318E-11 -.229E+02 -.126E-02 -.169E-07 0.229E-02 -.738E+02 -.256E-06 -.344E+02 0.817E+02 0.540E-06 0.357E+02 -.789E+01 0.166E-12 -.120E+01 -.251E-03 -.267E-08 -.877E-04 0.738E+02 0.256E-06 0.344E+02 -.817E+02 -.540E-06 -.357E+02 0.789E+01 -.166E-12 0.120E+01 0.251E-03 0.267E-08 0.877E-04 0.288E+02 -.267E-06 -.950E+02 -.326E+02 0.432E-06 0.103E+03 0.377E+01 0.105E-11 -.759E+01 -.171E-03 -.353E-08 0.281E-04 -.288E+02 0.267E-06 0.950E+02 0.326E+02 -.432E-06 -.103E+03 -.377E+01 -.105E-11 0.759E+01 0.171E-03 0.353E-08 -.281E-04 -.535E+02 -.106E-05 -.390E+02 0.602E+02 -.181E-06 0.419E+02 -.678E+01 0.396E-12 -.285E+01 0.257E-03 0.462E-08 -.717E-04 0.535E+02 0.106E-05 0.390E+02 -.602E+02 0.181E-06 -.419E+02 0.678E+01 -.396E-12 0.285E+01 -.257E-03 -.462E-08 0.717E-04 0.482E+02 -.253E-06 -.892E+02 -.535E+02 0.578E-07 0.959E+02 0.523E+01 0.921E-12 -.663E+01 0.830E-05 0.244E-08 -.502E-04 -.482E+02 0.253E-06 0.892E+02 0.535E+02 -.578E-07 -.959E+02 -.523E+01 -.921E-12 0.663E+01 -.830E-05 -.244E-08 0.502E-04 -.350E+02 0.279E+02 -.494E+02 0.393E+02 -.298E+02 0.547E+02 -.432E+01 0.195E+01 -.523E+01 -.363E-03 0.349E-03 -.214E-03 0.350E+02 0.279E+02 0.494E+02 -.393E+02 -.298E+02 -.547E+02 0.432E+01 0.195E+01 0.523E+01 0.363E-03 0.349E-03 0.214E-03 0.350E+02 -.279E+02 0.494E+02 -.393E+02 0.298E+02 -.547E+02 0.432E+01 -.195E+01 0.523E+01 0.363E-03 -.349E-03 0.214E-03 -.350E+02 -.279E+02 -.494E+02 0.393E+02 0.298E+02 0.547E+02 -.432E+01 -.195E+01 -.523E+01 -.363E-03 -.349E-03 -.214E-03 0.419E+02 0.647E+02 0.198E+02 -.461E+02 -.709E+02 -.217E+02 0.421E+01 0.608E+01 0.193E+01 -.422E-03 0.225E-03 0.329E-04 -.419E+02 0.647E+02 -.198E+02 0.461E+02 -.709E+02 0.217E+02 -.421E+01 0.608E+01 -.193E+01 0.422E-03 0.225E-03 -.329E-04 -.419E+02 -.647E+02 -.198E+02 0.461E+02 0.709E+02 0.217E+02 -.421E+01 -.608E+01 -.193E+01 0.422E-03 -.225E-03 -.329E-04 0.419E+02 -.647E+02 0.198E+02 -.461E+02 0.709E+02 -.217E+02 0.421E+01 -.608E+01 0.193E+01 -.422E-03 -.225E-03 0.329E-04 -.625E+02 -.183E+02 0.471E+02 0.695E+02 0.179E+02 -.508E+02 -.695E+01 0.421E+00 0.366E+01 -.400E-04 -.445E-03 -.124E-04 0.625E+02 -.183E+02 -.471E+02 -.695E+02 0.179E+02 0.508E+02 0.695E+01 0.421E+00 -.366E+01 0.400E-04 -.445E-03 0.124E-04 0.625E+02 0.183E+02 -.471E+02 -.695E+02 -.179E+02 0.508E+02 0.695E+01 -.421E+00 -.366E+01 0.400E-04 0.445E-03 0.124E-04 -.625E+02 0.183E+02 0.471E+02 0.695E+02 -.179E+02 -.508E+02 -.695E+01 -.421E+00 0.366E+01 -.400E-04 0.445E-03 -.124E-04 -.201E+02 -.455E+02 -.242E+02 0.215E+02 0.490E+02 0.310E+02 -.138E+01 -.353E+01 -.688E+01 -.131E-03 -.400E-03 0.164E-03 0.201E+02 -.455E+02 0.242E+02 -.215E+02 0.490E+02 -.310E+02 0.138E+01 -.353E+01 0.688E+01 0.131E-03 -.400E-03 -.164E-03 0.201E+02 0.455E+02 0.242E+02 -.215E+02 -.490E+02 -.310E+02 0.138E+01 0.353E+01 0.688E+01 0.131E-03 0.400E-03 -.164E-03 -.201E+02 0.455E+02 -.242E+02 0.215E+02 -.490E+02 0.310E+02 -.138E+01 0.353E+01 -.688E+01 -.131E-03 0.400E-03 0.164E-03 -.527E+02 0.279E+02 0.657E+02 0.583E+02 -.286E+02 -.719E+02 -.564E+01 0.655E+00 0.619E+01 -.550E-03 0.157E-03 0.180E-03 0.527E+02 0.279E+02 -.657E+02 -.583E+02 -.286E+02 0.719E+02 0.564E+01 0.655E+00 -.619E+01 0.550E-03 0.157E-03 -.180E-03 0.527E+02 -.279E+02 -.657E+02 -.583E+02 0.286E+02 0.719E+02 0.564E+01 -.655E+00 -.619E+01 0.550E-03 -.157E-03 -.180E-03 -.527E+02 -.279E+02 0.657E+02 0.583E+02 0.286E+02 -.719E+02 -.564E+01 -.655E+00 0.619E+01 -.550E-03 -.157E-03 0.180E-03 -.301E+02 0.493E+02 -.230E+02 0.327E+02 -.532E+02 0.294E+02 -.261E+01 0.392E+01 -.638E+01 -.176E-03 0.146E-03 -.228E-03 0.301E+02 0.493E+02 0.230E+02 -.327E+02 -.532E+02 -.294E+02 0.261E+01 0.392E+01 0.638E+01 0.176E-03 0.146E-03 0.228E-03 0.301E+02 -.493E+02 0.230E+02 -.327E+02 0.532E+02 -.294E+02 0.261E+01 -.392E+01 0.638E+01 0.176E-03 -.146E-03 0.228E-03 -.301E+02 -.493E+02 -.230E+02 0.327E+02 0.532E+02 0.294E+02 -.261E+01 -.392E+01 -.638E+01 -.176E-03 -.146E-03 -.228E-03 -.221E+01 0.803E+02 -.250E+01 0.286E+01 -.880E+02 0.185E+01 -.672E+00 0.769E+01 0.644E+00 -.237E-03 0.758E-04 -.547E-04 0.221E+01 0.803E+02 0.250E+01 -.286E+01 -.880E+02 -.185E+01 0.672E+00 0.769E+01 -.644E+00 0.237E-03 0.758E-04 0.547E-04 0.221E+01 -.803E+02 0.250E+01 -.286E+01 0.880E+02 -.185E+01 0.672E+00 -.769E+01 -.644E+00 0.237E-03 -.758E-04 0.547E-04 -.221E+01 -.803E+02 -.250E+01 0.286E+01 0.880E+02 0.185E+01 -.672E+00 -.769E+01 0.644E+00 -.237E-03 -.758E-04 -.547E-04 0.464E+02 -.117E+02 0.215E+02 -.532E+02 0.135E+02 -.253E+02 0.678E+01 -.187E+01 0.380E+01 -.404E-03 -.124E-03 -.745E-04 -.464E+02 -.117E+02 -.215E+02 0.532E+02 0.135E+02 0.253E+02 -.678E+01 -.187E+01 -.380E+01 0.404E-03 -.124E-03 0.745E-04 -.464E+02 0.117E+02 -.215E+02 0.532E+02 -.135E+02 0.253E+02 -.678E+01 0.187E+01 -.380E+01 0.404E-03 0.124E-03 0.745E-04 0.464E+02 0.117E+02 0.215E+02 -.532E+02 -.135E+02 -.253E+02 0.678E+01 0.187E+01 0.380E+01 -.404E-03 0.124E-03 -.745E-04 -.595E+02 -.245E-07 0.154E+02 0.666E+02 0.166E-06 -.178E+02 -.709E+01 -.341E-12 0.245E+01 -.192E-03 0.233E-08 0.243E-05 0.595E+02 0.245E-07 -.154E+02 -.666E+02 -.166E-06 0.178E+02 0.709E+01 0.341E-12 -.245E+01 0.192E-03 -.233E-08 -.243E-05 0.132E+02 -.102E-06 -.801E+02 -.137E+02 -.120E-07 0.882E+02 0.412E+00 0.113E-11 -.814E+01 0.137E-03 0.291E-08 -.232E-03 -.132E+02 0.102E-06 0.801E+02 0.137E+02 0.120E-07 -.882E+02 -.412E+00 -.113E-11 0.814E+01 -.137E-03 -.291E-08 0.232E-03 ----------------------------------------------------------------------------------------------- -.162E-09 -.996E-10 0.171E-09 -.218E-12 0.353E-12 0.114E-12 0.479E-13 0.195E-13 0.355E-14 0.614E-11 -.308E-12 0.240E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44896 -0.00000 3.87239 -0.004507 0.000000 -0.002401 5.52699 -0.00000 5.47539 0.004507 -0.000000 0.002401 2.91923 -0.00000 8.84910 0.003210 -0.000000 0.006293 16.05672 -0.00000 0.49868 -0.003210 0.000000 -0.006293 23.01310 4.92334 7.78286 -0.001127 -0.000049 0.001011 15.86743 4.92334 1.33781 0.001127 -0.000049 -0.001011 5.91514 3.07803 1.45137 0.001127 0.000049 -0.001011 13.06081 3.07803 7.89642 -0.001127 0.000049 0.001011 9.48798 -0.00000 4.67389 -0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.51183 4.00068 4.73067 -0.000000 0.000000 -0.000000 14.46412 4.00068 4.61712 -0.000000 0.000000 -0.000000 19.70850 4.01103 2.14006 0.009657 0.018144 -0.003717 19.17202 4.01103 6.98061 -0.009657 0.018144 0.003717 9.21974 3.99034 7.09417 -0.009657 -0.018144 0.003717 9.75621 3.99034 2.25362 0.009657 -0.018144 -0.003717 21.33972 5.26324 4.70450 -0.004461 0.000998 -0.001118 17.54080 5.26324 4.41618 0.004461 0.000998 0.001118 7.58852 2.73812 4.52973 0.004461 -0.000998 0.001118 11.38744 2.73812 4.81805 -0.004461 -0.000998 -0.001118 17.04672 2.75118 9.26118 -0.005447 -0.016460 0.004166 21.83380 2.75118 -0.14050 0.005447 -0.016460 -0.004166 11.88152 5.25019 -0.02695 0.005447 0.016460 -0.004166 7.09444 5.25019 9.37473 -0.005447 0.016460 0.004166 3.91608 -0.00000 2.53680 -0.004892 -0.000000 0.004530 15.05987 -0.00000 6.81099 0.004892 0.000000 -0.004530 2.22964 -0.00000 5.74304 0.003058 -0.000000 0.012732 16.74631 -0.00000 3.60475 -0.003058 0.000000 -0.012732 23.44458 6.20823 1.02067 -0.000186 0.000869 -0.000412 15.43595 6.20823 8.10001 0.000186 0.000869 0.000412 5.48366 1.79314 8.21356 0.000186 -0.000869 0.000412 13.49229 1.79314 1.13422 -0.000186 -0.000869 -0.000412 20.44443 3.86506 8.56451 0.010270 -0.000395 0.002651 18.43610 3.86506 0.55617 -0.010270 -0.000395 -0.002651 8.48381 4.13631 0.66973 -0.010270 0.000395 -0.002651 10.49214 4.13631 8.67806 0.010270 0.000395 0.002651 20.93649 4.15503 3.81145 0.002444 -0.006216 -0.005210 17.94404 4.15503 5.30922 -0.002444 -0.006216 0.005210 7.99175 3.84634 5.42278 -0.002444 0.006216 0.005210 10.98420 3.84634 3.92501 0.002444 0.006216 -0.005210 20.75301 5.07920 6.04619 0.006517 -0.000086 0.009071 18.12751 5.07920 3.07449 -0.006517 -0.000086 -0.009071 8.17522 2.92216 3.18804 -0.006517 0.000086 -0.009071 10.80073 2.92216 6.15974 0.006517 0.000086 0.009071 20.89658 6.57525 4.11205 0.011421 -0.004051 0.004431 17.98394 6.57525 5.00863 -0.011421 -0.004051 -0.004431 8.03166 1.42612 5.12219 -0.011421 0.004051 -0.004431 10.94429 1.42612 4.22560 0.011421 0.004051 0.004431 20.38212 1.45204 8.85719 0.011651 0.003026 0.002203 18.49840 1.45204 0.26348 -0.011651 0.003026 -0.002203 8.54612 6.54933 0.37704 -0.011651 -0.003026 -0.002203 10.42983 6.54933 8.97075 0.011651 -0.003026 0.002203 21.29770 2.95277 1.23621 0.008788 -0.000989 0.007427 17.58282 2.95277 7.88446 -0.008788 -0.000989 -0.007427 7.63054 5.04860 7.99802 -0.008788 0.000989 -0.007427 11.34541 5.04860 1.34977 0.008788 0.000989 0.007427 22.82681 5.33485 4.81380 -0.020014 0.005598 -0.003157 16.05371 5.33485 4.30688 0.020014 0.005598 0.003157 6.10143 2.66652 4.42043 0.020014 -0.005598 0.003157 12.87453 2.66652 4.92735 -0.020014 -0.005598 -0.003157 3.39938 2.68780 0.10404 -0.027829 0.004495 0.001721 15.57657 2.68780 9.24375 0.027829 0.004495 -0.001721 25.52886 5.31357 9.13019 0.027829 -0.004495 -0.001721 13.35166 5.31357 -0.00952 -0.027829 -0.004495 0.001721 0.76622 -0.00000 1.92722 -0.001980 -0.000000 0.020741 18.20973 -0.00000 7.42057 0.001980 0.000000 -0.020741 10.01488 -0.00000 6.63610 -0.003797 0.000000 -0.012737 8.96107 -0.00000 2.71168 0.003797 -0.000000 0.012737 3.63691 2.72212 6.09906 0.000295 0.003536 0.011707 15.33904 2.72212 3.24873 -0.000295 0.003536 -0.011707 25.29132 5.27924 3.13517 -0.000295 -0.003536 -0.011707 13.58920 5.27924 5.98551 0.000295 -0.003536 0.011707 20.44095 5.83268 1.46902 -0.006602 -0.010818 0.007962 18.43957 5.83268 7.65166 0.006602 -0.010818 -0.007962 8.48729 2.16869 7.76521 0.006602 0.010818 -0.007962 10.48867 2.16869 1.58258 -0.006602 0.010818 0.007962 19.82045 2.18444 6.22315 0.010722 -0.006431 -0.006972 19.06007 2.18444 2.89752 -0.010722 -0.006431 0.006972 9.10778 5.81692 3.01108 -0.010722 0.006431 0.006972 9.86817 5.81692 6.33671 0.010722 0.006431 -0.006972 3.61300 3.00172 3.18002 -0.004404 -0.007378 -0.000251 15.36295 3.00172 6.16776 0.004404 -0.007378 0.000251 25.31523 4.99964 6.05421 0.004404 0.007378 0.000251 13.56529 4.99964 3.06647 -0.004404 0.007378 -0.000251 12.27877 -0.00000 7.93125 0.005080 0.000000 -0.004579 6.69718 -0.00000 1.41653 -0.005080 -0.000000 0.004579 1.73690 -0.00000 2.09035 -0.026988 -0.000000 0.011472 17.23906 -0.00000 7.25744 0.026988 0.000000 -0.011472 0.34524 -0.00000 2.80331 0.001967 0.000000 -0.015186 18.63071 -0.00000 6.54448 -0.001967 -0.000000 0.015186 10.93011 -0.00000 7.03779 -0.014527 -0.000000 0.008517 8.04585 -0.00000 2.30999 0.014527 0.000000 -0.008517 9.41684 -0.00000 7.40197 0.015900 -0.000000 0.000766 9.55911 -0.00000 1.94582 -0.015900 0.000000 -0.000766 4.24679 2.42186 6.84012 0.009642 0.005211 0.006642 14.72916 2.42186 2.50766 -0.009642 0.005211 -0.006642 24.68144 5.57950 2.39411 -0.009642 -0.005211 -0.006642 14.19908 5.57950 6.72657 0.009642 -0.005211 0.006642 3.10348 1.92095 5.85863 -0.000109 -0.001991 0.004896 15.87247 1.92095 3.48916 0.000109 -0.001991 -0.004896 25.82476 6.08042 3.37560 0.000109 0.001991 -0.004896 13.05577 6.08042 5.74507 -0.000109 0.001991 0.004896 21.32528 5.78248 1.03019 -0.001203 0.003222 0.007731 17.55524 5.78248 8.09048 0.001203 0.003222 -0.007731 7.60296 2.21888 8.20404 0.001203 -0.003222 -0.007731 11.37300 2.21888 1.14375 -0.001203 -0.003222 0.007731 20.63694 6.27303 2.33220 -0.004870 -0.004679 -0.001481 18.24358 6.27303 6.78848 0.004870 -0.004679 0.001481 8.29129 1.72833 6.90203 0.004870 0.004679 0.001481 10.68466 1.72833 2.44575 -0.004870 0.004679 -0.001481 20.49147 2.10506 5.52091 0.006772 0.017292 -0.026012 18.38905 2.10506 3.59977 -0.006772 0.017292 0.026012 8.43677 5.89631 3.71332 -0.006772 -0.017292 0.026012 10.53919 5.89631 5.63446 0.006772 -0.017292 -0.026012 20.16895 1.69394 7.00623 -0.000963 -0.005283 0.005159 18.71157 1.69394 2.11444 0.000963 -0.005283 -0.005159 8.75928 6.30743 2.22800 0.000963 0.005283 -0.005159 10.21667 6.30743 7.11979 -0.000963 0.005283 0.005159 3.69030 2.01932 3.09204 0.003474 -0.000663 0.004653 15.28565 2.01932 6.25575 -0.003474 -0.000663 -0.004653 25.23794 5.98205 6.14220 -0.003474 0.000663 -0.004653 13.64258 5.98205 2.97848 0.003474 0.000663 0.004653 22.67831 3.22009 2.48212 -0.003699 -0.004487 0.002531 16.20221 3.22009 6.63856 0.003699 -0.004487 -0.002531 6.24993 4.78128 6.75211 0.003699 0.004487 -0.002531 12.72603 4.78128 2.59567 -0.003699 0.004487 0.002531 13.22587 -0.00000 7.63523 0.008300 0.000000 -0.009686 5.75008 -0.00000 1.71256 -0.008300 -0.000000 0.009686 12.25595 -0.00000 8.91192 -0.001062 0.000000 -0.002666 6.72000 -0.00000 0.43587 0.001062 -0.000000 0.002666 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7271994203 eV energy without entropy= -689.7271994203 energy(sigma->0) = -689.72719942 d Force = 0.4424871E-03[ 0.162E-03, 0.723E-03] d Energy = 0.4220472E-03 0.204E-04 d Force = 0.2737289E+01[ 0.274E+01, 0.274E+01] d Ewald = 0.3451794E+01-0.715E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.3669444E-03 (-0.1037847E-02) number of electron 560.0000028 magnetization augmentation part 35.0907672 magnetization free energy = -0.677340967791E+03 energy without entropy= -0.677340967791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1593872E-04 (-0.2560964E-04) number of electron 560.0000028 magnetization augmentation part 35.0917665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9731 0.9731 free energy = -0.677340983730E+03 energy without entropy= -0.677340983730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.3166686E-05 (-0.5568928E-06) number of electron 560.0000028 magnetization augmentation part 35.0917665 magnetization free energy = -0.677340980563E+03 energy without entropy= -0.677340980563E+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 -35.4999 2 -35.4999 3 -35.1418 4 -35.1418 5 -35.0403 6 -35.0403 7 -35.0403 8 -35.0403 9 -39.0890 10 -39.1693 11 -39.0323 12 -39.0323 13 -39.0341 14 -39.0341 15 -39.0341 16 -39.0341 17 -95.1221 18 -95.1221 19 -95.1221 20 -95.1221 21 -94.8542 22 -94.8542 23 -94.8542 24 -94.8542 25 -93.8656 26 -93.8656 27 -93.3520 28 -93.3520 29 -93.2207 30 -93.2207 31 -93.2207 32 -93.2207 33 -74.4190 34 -74.4190 35 -74.4190 36 -74.4190 37 -74.6167 38 -74.6167 39 -74.6167 40 -74.6167 41 -74.6101 42 -74.6101 43 -74.6101 44 -74.6101 45 -74.7986 46 -74.7986 47 -74.7986 48 -74.7986 49 -74.5986 50 -74.5986 51 -74.5986 52 -74.5986 53 -74.5085 54 -74.5085 55 -74.5085 56 -74.5085 57 -74.6967 58 -74.6967 59 -74.6967 60 -74.6967 61 -74.1797 62 -74.1797 63 -74.1797 64 -74.1797 65 -75.1796 66 -75.1796 67 -74.8418 68 -74.8418 69 -75.0918 70 -75.0918 71 -75.0918 72 -75.0918 73 -74.8549 74 -74.8549 75 -74.8549 76 -74.8549 77 -75.2892 78 -75.2892 79 -75.2892 80 -75.2892 81 -75.1269 82 -75.1269 83 -75.1269 84 -75.1269 85 -75.0472 86 -75.0472 87 -38.6930 88 -38.6930 89 -39.0762 90 -39.0762 91 -37.9999 92 -37.9999 93 -38.9234 94 -38.9234 95 -38.2516 96 -38.2516 97 -38.2516 98 -38.2516 99 -38.5616 100 -38.5616 101 -38.5616 102 -38.5616 103 -38.2655 104 -38.2654 105 -38.2655 106 -38.2654 107 -38.4883 108 -38.4883 109 -38.4883 110 -38.4883 111 -39.0529 112 -39.0529 113 -39.0529 114 -39.0529 115 -38.7339 116 -38.7339 117 -38.7339 118 -38.7339 119 -38.6228 120 -38.6228 121 -38.6228 122 -38.6228 123 -38.4774 124 -38.4775 125 -38.4774 126 -38.4775 127 -38.5630 128 -38.5630 129 -38.7179 130 -38.7179 E-fermi : -0.2268 XC(G=0): -8.5468 alpha+bet : -7.7345 Fermi energy: -0.2267666846 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2171 2.00000 2 -28.2171 2.00000 3 -27.8760 2.00000 4 -27.8760 2.00000 5 -27.7700 2.00000 6 -27.7699 2.00000 7 -27.7638 2.00000 8 -27.7638 2.00000 9 -23.5493 2.00000 10 -23.5401 2.00000 11 -23.4844 2.00000 12 -23.4813 2.00000 13 -23.2574 2.00000 14 -23.2517 2.00000 15 -23.1964 2.00000 16 -23.1919 2.00000 17 -20.0680 2.00000 18 -20.0443 2.00000 19 -20.0037 2.00000 20 -19.9837 2.00000 21 -19.9154 2.00000 22 -19.8942 2.00000 23 -19.8909 2.00000 24 -19.8878 2.00000 25 -19.8180 2.00000 26 -19.8034 2.00000 27 -19.8027 2.00000 28 -19.7986 2.00000 29 -19.7064 2.00000 30 -19.7031 2.00000 31 -19.6774 2.00000 32 -19.6718 2.00000 33 -19.6649 2.00000 34 -19.6521 2.00000 35 -19.6433 2.00000 36 -19.6400 2.00000 37 -19.4025 2.00000 38 -19.3602 2.00000 39 -19.3478 2.00000 40 -19.3428 2.00000 41 -19.3116 2.00000 42 -19.3109 2.00000 43 -19.2973 2.00000 44 -19.2930 2.00000 45 -19.2752 2.00000 46 -19.2711 2.00000 47 -19.2136 2.00000 48 -19.2078 2.00000 49 -19.1885 2.00000 50 -19.1454 2.00000 51 -19.1039 2.00000 52 -19.0828 2.00000 53 -19.0785 2.00000 54 -19.0675 2.00000 55 -19.0210 2.00000 56 -19.0192 2.00000 57 -19.0180 2.00000 58 -19.0032 2.00000 59 -18.9629 2.00000 60 -18.9409 2.00000 61 -18.9045 2.00000 62 -18.8792 2.00000 63 -13.5210 2.00000 64 -13.5196 2.00000 65 -12.9778 2.00000 66 -12.9715 2.00000 67 -12.9298 2.00000 68 -12.9267 2.00000 69 -12.8377 2.00000 70 -12.8344 2.00000 71 -11.7208 2.00000 72 -11.7208 2.00000 73 -11.7177 2.00000 74 -11.7160 2.00000 75 -11.6905 2.00000 76 -11.6904 2.00000 77 -11.4097 2.00000 78 -11.4063 2.00000 79 -11.3795 2.00000 80 -11.3759 2.00000 81 -11.3696 2.00000 82 -11.3696 2.00000 83 -11.3454 2.00000 84 -11.3389 2.00000 85 -11.3155 2.00000 86 -11.3110 2.00000 87 -11.2859 2.00000 88 -11.2822 2.00000 89 -11.2595 2.00000 90 -11.2559 2.00000 91 -11.2550 2.00000 92 -11.2544 2.00000 93 -11.2433 2.00000 94 -11.2419 2.00000 95 -9.5932 2.00000 96 -9.4228 2.00000 97 -9.3893 2.00000 98 -9.2457 2.00000 99 -9.2193 2.00000 100 -9.0076 2.00000 101 -8.9984 2.00000 102 -8.8462 2.00000 103 -8.1053 2.00000 104 -7.9782 2.00000 105 -7.8937 2.00000 106 -7.8488 2.00000 107 -7.8356 2.00000 108 -7.8153 2.00000 109 -7.7657 2.00000 110 -7.7574 2.00000 111 -7.7278 2.00000 112 -7.6455 2.00000 113 -7.6392 2.00000 114 -7.6195 2.00000 115 -7.5842 2.00000 116 -7.5591 2.00000 117 -7.5438 2.00000 118 -7.5121 2.00000 119 -7.4716 2.00000 120 -7.4647 2.00000 121 -7.4031 2.00000 122 -7.3242 2.00000 123 -7.3174 2.00000 124 -7.1992 2.00000 125 -7.1280 2.00000 126 -7.1154 2.00000 127 -7.0893 2.00000 128 -7.0209 2.00000 129 -6.9125 2.00000 130 -6.8773 2.00000 131 -6.7801 2.00000 132 -6.7698 2.00000 133 -6.7337 2.00000 134 -6.7204 2.00000 135 -6.6751 2.00000 136 -6.6278 2.00000 137 -6.5295 2.00000 138 -6.5143 2.00000 139 -6.5028 2.00000 140 -6.3887 2.00000 141 -6.3755 2.00000 142 -6.3651 2.00000 143 -6.2392 2.00000 144 -6.2315 2.00000 145 -6.0893 2.00000 146 -6.0874 2.00000 147 -5.8982 2.00000 148 -5.8588 2.00000 149 -5.4940 2.00000 150 -5.4594 2.00000 151 -5.3052 2.00000 152 -5.2815 2.00000 153 -5.0925 2.00000 154 -5.0406 2.00000 155 -5.0300 2.00000 156 -4.9783 2.00000 157 -4.9654 2.00000 158 -4.8136 2.00000 159 -4.7156 2.00000 160 -4.6970 2.00000 161 -4.6874 2.00000 162 -4.5769 2.00000 163 -4.5724 2.00000 164 -4.5237 2.00000 165 -4.4716 2.00000 166 -4.4464 2.00000 167 -4.2873 2.00000 168 -4.2725 2.00000 169 -3.9279 2.00000 170 -3.8497 2.00000 171 -3.8236 2.00000 172 -3.7811 2.00000 173 -3.7541 2.00000 174 -3.7288 2.00000 175 -3.6470 2.00000 176 -3.6162 2.00000 177 -3.5995 2.00000 178 -3.5799 2.00000 179 -3.5381 2.00000 180 -3.4871 2.00000 181 -3.3999 2.00000 182 -3.3985 2.00000 183 -3.3952 2.00000 184 -3.3710 2.00000 185 -3.3283 2.00000 186 -3.3148 2.00000 187 -3.2887 2.00000 188 -3.2580 2.00000 189 -3.2574 2.00000 190 -3.2333 2.00000 191 -3.1726 2.00000 192 -3.1273 2.00000 193 -3.1037 2.00000 194 -3.0820 2.00000 195 -3.0504 2.00000 196 -2.9761 2.00000 197 -2.9752 2.00000 198 -2.9553 2.00000 199 -2.9438 2.00000 200 -2.8898 2.00000 201 -2.8740 2.00000 202 -2.7994 2.00000 203 -2.7409 2.00000 204 -2.7306 2.00000 205 -2.7198 2.00000 206 -2.6923 2.00000 207 -2.6721 2.00000 208 -2.6539 2.00000 209 -2.5451 2.00000 210 -2.5290 2.00000 211 -2.4337 2.00000 212 -2.4031 2.00000 213 -2.3892 2.00000 214 -2.3861 2.00000 215 -2.3131 2.00000 216 -2.3108 2.00000 217 -2.2951 2.00000 218 -2.2382 2.00000 219 -2.2124 2.00000 220 -2.1417 2.00000 221 -2.0790 2.00000 222 -2.0762 2.00000 223 -2.0556 2.00000 224 -1.9358 2.00000 225 -1.9314 2.00000 226 -1.9178 2.00000 227 -1.9065 2.00000 228 -1.8853 2.00000 229 -1.6917 2.00000 230 -1.6877 2.00000 231 -1.6701 2.00000 232 -1.6596 2.00000 233 -1.6246 2.00000 234 -1.6207 2.00000 235 -1.5414 2.00000 236 -1.5131 2.00000 237 -1.4203 2.00000 238 -1.4194 2.00000 239 -1.3965 2.00000 240 -1.3422 2.00000 241 -1.3103 2.00000 242 -1.3102 2.00000 243 -1.3043 2.00000 244 -1.2989 2.00000 245 -1.2754 2.00000 246 -1.2286 2.00000 247 -1.2224 2.00000 248 -1.2022 2.00000 249 -1.1973 2.00000 250 -1.1656 2.00000 251 -1.1415 2.00000 252 -1.1134 2.00000 253 -1.1051 2.00000 254 -1.0775 2.00000 255 -1.0761 2.00000 256 -1.0632 2.00000 257 -1.0401 2.00000 258 -1.0342 2.00000 259 -1.0277 2.00000 260 -1.0156 2.00000 261 -0.9890 2.00000 262 -0.9811 2.00000 263 -0.9736 2.00000 264 -0.9715 2.00000 265 -0.9698 2.00000 266 -0.9592 2.00000 267 -0.9022 2.00000 268 -0.8880 2.00000 269 -0.8690 2.00000 270 -0.8545 2.00000 271 -0.8097 2.00000 272 -0.8057 2.00000 273 -0.8039 2.00000 274 -0.7857 2.00000 275 -0.7105 2.00000 276 -0.7068 2.00000 277 -0.7004 2.00000 278 -0.6890 2.00000 279 -0.4882 2.00000 280 -0.4784 2.00000 281 4.4762 0.00000 282 5.6168 0.00000 283 5.7919 0.00000 284 6.1156 0.00000 285 6.2206 0.00000 286 6.3813 0.00000 287 6.4502 0.00000 288 6.4986 0.00000 289 6.6371 0.00000 290 6.7393 0.00000 291 6.8339 0.00000 292 6.9327 0.00000 293 6.9816 0.00000 294 7.0216 0.00000 295 7.1616 0.00000 296 7.1649 0.00000 297 7.1678 0.00000 298 7.2659 0.00000 299 7.3756 0.00000 300 7.4739 0.00000 301 7.4973 0.00000 302 7.5178 0.00000 303 7.5810 0.00000 304 7.5908 0.00000 305 7.6002 0.00000 306 7.6057 0.00000 307 7.6349 0.00000 308 7.7384 0.00000 309 7.7518 0.00000 310 7.7996 0.00000 311 7.8264 0.00000 312 7.8407 0.00000 313 7.8736 0.00000 314 7.9519 0.00000 315 7.9575 0.00000 316 7.9687 0.00000 317 7.9945 0.00000 318 7.9995 0.00000 319 8.0322 0.00000 320 8.0650 0.00000 321 8.0870 0.00000 322 8.1038 0.00000 323 8.1487 0.00000 324 8.2240 0.00000 325 8.2630 0.00000 326 8.2704 0.00000 327 8.2802 0.00000 328 8.3210 0.00000 329 8.3827 0.00000 330 8.4254 0.00000 331 8.4589 0.00000 332 8.4942 0.00000 333 8.5187 0.00000 334 8.5275 0.00000 335 8.5286 0.00000 336 8.5677 0.00000 337 8.6076 0.00000 338 8.6176 0.00000 339 8.7061 0.00000 340 8.7199 0.00000 341 8.7474 0.00000 342 8.7595 0.00000 343 8.7843 0.00000 344 8.7997 0.00000 345 8.8059 0.00000 346 8.8618 0.00000 347 8.8957 0.00000 348 8.9375 0.00000 349 8.9517 0.00000 350 9.0375 0.00000 351 9.0437 0.00000 352 9.0692 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2171 2.00000 2 -28.2171 2.00000 3 -27.8760 2.00000 4 -27.8760 2.00000 5 -27.7700 2.00000 6 -27.7700 2.00000 7 -27.7638 2.00000 8 -27.7638 2.00000 9 -23.5485 2.00000 10 -23.5409 2.00000 11 -23.4852 2.00000 12 -23.4804 2.00000 13 -23.2578 2.00000 14 -23.2513 2.00000 15 -23.1960 2.00000 16 -23.1924 2.00000 17 -20.0679 2.00000 18 -20.0438 2.00000 19 -20.0039 2.00000 20 -19.9849 2.00000 21 -19.9106 2.00000 22 -19.8982 2.00000 23 -19.8918 2.00000 24 -19.8861 2.00000 25 -19.8192 2.00000 26 -19.8047 2.00000 27 -19.8017 2.00000 28 -19.7986 2.00000 29 -19.7050 2.00000 30 -19.7043 2.00000 31 -19.6810 2.00000 32 -19.6689 2.00000 33 -19.6622 2.00000 34 -19.6515 2.00000 35 -19.6475 2.00000 36 -19.6379 2.00000 37 -19.4001 2.00000 38 -19.3623 2.00000 39 -19.3479 2.00000 40 -19.3446 2.00000 41 -19.3161 2.00000 42 -19.3066 2.00000 43 -19.2961 2.00000 44 -19.2946 2.00000 45 -19.2753 2.00000 46 -19.2686 2.00000 47 -19.2200 2.00000 48 -19.2044 2.00000 49 -19.1806 2.00000 50 -19.1511 2.00000 51 -19.1026 2.00000 52 -19.0830 2.00000 53 -19.0781 2.00000 54 -19.0686 2.00000 55 -19.0208 2.00000 56 -19.0195 2.00000 57 -19.0182 2.00000 58 -19.0025 2.00000 59 -18.9629 2.00000 60 -18.9408 2.00000 61 -18.9045 2.00000 62 -18.8794 2.00000 63 -13.5203 2.00000 64 -13.5203 2.00000 65 -12.9751 2.00000 66 -12.9745 2.00000 67 -12.9284 2.00000 68 -12.9280 2.00000 69 -12.8361 2.00000 70 -12.8357 2.00000 71 -11.7211 2.00000 72 -11.7207 2.00000 73 -11.7172 2.00000 74 -11.7165 2.00000 75 -11.6905 2.00000 76 -11.6904 2.00000 77 -11.4082 2.00000 78 -11.4080 2.00000 79 -11.3790 2.00000 80 -11.3787 2.00000 81 -11.3686 2.00000 82 -11.3682 2.00000 83 -11.3426 2.00000 84 -11.3425 2.00000 85 -11.3130 2.00000 86 -11.3130 2.00000 87 -11.2840 2.00000 88 -11.2839 2.00000 89 -11.2582 2.00000 90 -11.2578 2.00000 91 -11.2547 2.00000 92 -11.2546 2.00000 93 -11.2426 2.00000 94 -11.2425 2.00000 95 -9.5805 2.00000 96 -9.4574 2.00000 97 -9.3735 2.00000 98 -9.2573 2.00000 99 -9.1772 2.00000 100 -9.0618 2.00000 101 -8.9624 2.00000 102 -8.8543 2.00000 103 -8.0964 2.00000 104 -7.9796 2.00000 105 -7.9323 2.00000 106 -7.8355 2.00000 107 -7.8198 2.00000 108 -7.8094 2.00000 109 -7.7647 2.00000 110 -7.7639 2.00000 111 -7.7013 2.00000 112 -7.6990 2.00000 113 -7.5958 2.00000 114 -7.5920 2.00000 115 -7.5838 2.00000 116 -7.5769 2.00000 117 -7.5375 2.00000 118 -7.5322 2.00000 119 -7.4717 2.00000 120 -7.4635 2.00000 121 -7.3910 2.00000 122 -7.3403 2.00000 123 -7.2754 2.00000 124 -7.2137 2.00000 125 -7.1610 2.00000 126 -7.1216 2.00000 127 -7.0924 2.00000 128 -7.0792 2.00000 129 -6.8612 2.00000 130 -6.8475 2.00000 131 -6.8116 2.00000 132 -6.7686 2.00000 133 -6.7233 2.00000 134 -6.6793 2.00000 135 -6.6779 2.00000 136 -6.6277 2.00000 137 -6.5672 2.00000 138 -6.5324 2.00000 139 -6.4802 2.00000 140 -6.3922 2.00000 141 -6.3747 2.00000 142 -6.3665 2.00000 143 -6.2353 2.00000 144 -6.2332 2.00000 145 -6.0960 2.00000 146 -6.0786 2.00000 147 -5.8900 2.00000 148 -5.8675 2.00000 149 -5.4829 2.00000 150 -5.4675 2.00000 151 -5.3242 2.00000 152 -5.2779 2.00000 153 -5.0726 2.00000 154 -5.0560 2.00000 155 -5.0300 2.00000 156 -4.9772 2.00000 157 -4.9020 2.00000 158 -4.8693 2.00000 159 -4.7185 2.00000 160 -4.7145 2.00000 161 -4.6212 2.00000 162 -4.5982 2.00000 163 -4.5620 2.00000 164 -4.5432 2.00000 165 -4.4718 2.00000 166 -4.4627 2.00000 167 -4.2951 2.00000 168 -4.2690 2.00000 169 -3.9382 2.00000 170 -3.8648 2.00000 171 -3.8025 2.00000 172 -3.7796 2.00000 173 -3.7507 2.00000 174 -3.7193 2.00000 175 -3.6685 2.00000 176 -3.6450 2.00000 177 -3.5795 2.00000 178 -3.5709 2.00000 179 -3.5357 2.00000 180 -3.5108 2.00000 181 -3.4037 2.00000 182 -3.3952 2.00000 183 -3.3750 2.00000 184 -3.3574 2.00000 185 -3.3124 2.00000 186 -3.3090 2.00000 187 -3.2944 2.00000 188 -3.2851 2.00000 189 -3.2458 2.00000 190 -3.2302 2.00000 191 -3.1822 2.00000 192 -3.1041 2.00000 193 -3.0981 2.00000 194 -3.0689 2.00000 195 -3.0484 2.00000 196 -3.0209 2.00000 197 -3.0097 2.00000 198 -2.9697 2.00000 199 -2.9220 2.00000 200 -2.8684 2.00000 201 -2.8340 2.00000 202 -2.8209 2.00000 203 -2.7278 2.00000 204 -2.7273 2.00000 205 -2.7094 2.00000 206 -2.6980 2.00000 207 -2.6729 2.00000 208 -2.6585 2.00000 209 -2.5548 2.00000 210 -2.5227 2.00000 211 -2.4260 2.00000 212 -2.4232 2.00000 213 -2.3695 2.00000 214 -2.3643 2.00000 215 -2.3239 2.00000 216 -2.3077 2.00000 217 -2.2993 2.00000 218 -2.2669 2.00000 219 -2.2240 2.00000 220 -2.1205 2.00000 221 -2.0952 2.00000 222 -2.0651 2.00000 223 -2.0449 2.00000 224 -1.9407 2.00000 225 -1.9371 2.00000 226 -1.9178 2.00000 227 -1.9084 2.00000 228 -1.8944 2.00000 229 -1.6909 2.00000 230 -1.6883 2.00000 231 -1.6592 2.00000 232 -1.6501 2.00000 233 -1.6398 2.00000 234 -1.5915 2.00000 235 -1.5325 2.00000 236 -1.5323 2.00000 237 -1.4353 2.00000 238 -1.4149 2.00000 239 -1.3953 2.00000 240 -1.3376 2.00000 241 -1.3345 2.00000 242 -1.3089 2.00000 243 -1.2860 2.00000 244 -1.2815 2.00000 245 -1.2725 2.00000 246 -1.2430 2.00000 247 -1.2290 2.00000 248 -1.2162 2.00000 249 -1.1861 2.00000 250 -1.1573 2.00000 251 -1.1455 2.00000 252 -1.1196 2.00000 253 -1.1094 2.00000 254 -1.1077 2.00000 255 -1.0680 2.00000 256 -1.0654 2.00000 257 -1.0511 2.00000 258 -1.0264 2.00000 259 -1.0233 2.00000 260 -1.0005 2.00000 261 -1.0003 2.00000 262 -0.9770 2.00000 263 -0.9631 2.00000 264 -0.9614 2.00000 265 -0.9419 2.00000 266 -0.9260 2.00000 267 -0.9187 2.00000 268 -0.9083 2.00000 269 -0.8762 2.00000 270 -0.8659 2.00000 271 -0.8411 2.00000 272 -0.8077 2.00000 273 -0.8051 2.00000 274 -0.7803 2.00000 275 -0.7255 2.00000 276 -0.7054 2.00000 277 -0.6949 2.00000 278 -0.6550 2.00000 279 -0.4970 2.00000 280 -0.4866 2.00000 281 4.8297 0.00000 282 4.9889 0.00000 283 5.9063 0.00000 284 5.9827 0.00000 285 6.2683 0.00000 286 6.4405 0.00000 287 6.4612 0.00000 288 6.5388 0.00000 289 6.6978 0.00000 290 6.7986 0.00000 291 6.9414 0.00000 292 7.0171 0.00000 293 7.0762 0.00000 294 7.0844 0.00000 295 7.0908 0.00000 296 7.2009 0.00000 297 7.2289 0.00000 298 7.3378 0.00000 299 7.3566 0.00000 300 7.3673 0.00000 301 7.4349 0.00000 302 7.4441 0.00000 303 7.5388 0.00000 304 7.5874 0.00000 305 7.6136 0.00000 306 7.6587 0.00000 307 7.6921 0.00000 308 7.7051 0.00000 309 7.7140 0.00000 310 7.7649 0.00000 311 7.7755 0.00000 312 7.8182 0.00000 313 7.8504 0.00000 314 7.8701 0.00000 315 7.9059 0.00000 316 7.9434 0.00000 317 7.9657 0.00000 318 8.0171 0.00000 319 8.0377 0.00000 320 8.0699 0.00000 321 8.1045 0.00000 322 8.1618 0.00000 323 8.1627 0.00000 324 8.2133 0.00000 325 8.2663 0.00000 326 8.2751 0.00000 327 8.3047 0.00000 328 8.3097 0.00000 329 8.3761 0.00000 330 8.3794 0.00000 331 8.3916 0.00000 332 8.4402 0.00000 333 8.4743 0.00000 334 8.5121 0.00000 335 8.5648 0.00000 336 8.5965 0.00000 337 8.6011 0.00000 338 8.6461 0.00000 339 8.6948 0.00000 340 8.7425 0.00000 341 8.7606 0.00000 342 8.7639 0.00000 343 8.7860 0.00000 344 8.8046 0.00000 345 8.8147 0.00000 346 8.8626 0.00000 347 8.9254 0.00000 348 8.9700 0.00000 349 8.9721 0.00000 350 9.0050 0.00000 351 9.0261 0.00000 352 9.0538 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2171 2.00000 2 -28.2171 2.00000 3 -27.8760 2.00000 4 -27.8760 2.00000 5 -27.7700 2.00000 6 -27.7699 2.00000 7 -27.7638 2.00000 8 -27.7638 2.00000 9 -23.5478 2.00000 10 -23.5417 2.00000 11 -23.4860 2.00000 12 -23.4796 2.00000 13 -23.2582 2.00000 14 -23.2508 2.00000 15 -23.1956 2.00000 16 -23.1928 2.00000 17 -20.0682 2.00000 18 -20.0441 2.00000 19 -20.0035 2.00000 20 -19.9838 2.00000 21 -19.9045 2.00000 22 -19.8986 2.00000 23 -19.8975 2.00000 24 -19.8871 2.00000 25 -19.8210 2.00000 26 -19.8042 2.00000 27 -19.8009 2.00000 28 -19.7985 2.00000 29 -19.7058 2.00000 30 -19.7030 2.00000 31 -19.6833 2.00000 32 -19.6631 2.00000 33 -19.6628 2.00000 34 -19.6553 2.00000 35 -19.6483 2.00000 36 -19.6363 2.00000 37 -19.3976 2.00000 38 -19.3640 2.00000 39 -19.3482 2.00000 40 -19.3461 2.00000 41 -19.3209 2.00000 42 -19.3021 2.00000 43 -19.2985 2.00000 44 -19.2924 2.00000 45 -19.2756 2.00000 46 -19.2670 2.00000 47 -19.2257 2.00000 48 -19.1964 2.00000 49 -19.1762 2.00000 50 -19.1576 2.00000 51 -19.1038 2.00000 52 -19.0831 2.00000 53 -19.0776 2.00000 54 -19.0682 2.00000 55 -19.0204 2.00000 56 -19.0203 2.00000 57 -19.0184 2.00000 58 -19.0017 2.00000 59 -18.9630 2.00000 60 -18.9406 2.00000 61 -18.9045 2.00000 62 -18.8795 2.00000 63 -13.5209 2.00000 64 -13.5196 2.00000 65 -12.9777 2.00000 66 -12.9719 2.00000 67 -12.9294 2.00000 68 -12.9268 2.00000 69 -12.8380 2.00000 70 -12.8340 2.00000 71 -11.7213 2.00000 72 -11.7205 2.00000 73 -11.7170 2.00000 74 -11.7166 2.00000 75 -11.6906 2.00000 76 -11.6903 2.00000 77 -11.4095 2.00000 78 -11.4065 2.00000 79 -11.3792 2.00000 80 -11.3767 2.00000 81 -11.3704 2.00000 82 -11.3690 2.00000 83 -11.3459 2.00000 84 -11.3384 2.00000 85 -11.3151 2.00000 86 -11.3119 2.00000 87 -11.2861 2.00000 88 -11.2819 2.00000 89 -11.2598 2.00000 90 -11.2553 2.00000 91 -11.2552 2.00000 92 -11.2546 2.00000 93 -11.2433 2.00000 94 -11.2420 2.00000 95 -9.5931 2.00000 96 -9.4169 2.00000 97 -9.3804 2.00000 98 -9.2342 2.00000 99 -9.2216 2.00000 100 -9.0415 2.00000 101 -9.0292 2.00000 102 -8.8018 2.00000 103 -8.0984 2.00000 104 -7.9858 2.00000 105 -7.9102 2.00000 106 -7.8623 2.00000 107 -7.8268 2.00000 108 -7.8075 2.00000 109 -7.7775 2.00000 110 -7.7624 2.00000 111 -7.7232 2.00000 112 -7.6264 2.00000 113 -7.6104 2.00000 114 -7.6099 2.00000 115 -7.5866 2.00000 116 -7.5643 2.00000 117 -7.5374 2.00000 118 -7.5204 2.00000 119 -7.4682 2.00000 120 -7.4469 2.00000 121 -7.3878 2.00000 122 -7.3680 2.00000 123 -7.3231 2.00000 124 -7.2186 2.00000 125 -7.1183 2.00000 126 -7.1177 2.00000 127 -7.0941 2.00000 128 -7.0290 2.00000 129 -6.9486 2.00000 130 -6.8864 2.00000 131 -6.7446 2.00000 132 -6.7428 2.00000 133 -6.7339 2.00000 134 -6.6896 2.00000 135 -6.6507 2.00000 136 -6.6451 2.00000 137 -6.5744 2.00000 138 -6.5416 2.00000 139 -6.4859 2.00000 140 -6.3832 2.00000 141 -6.3751 2.00000 142 -6.3596 2.00000 143 -6.2435 2.00000 144 -6.2279 2.00000 145 -6.1055 2.00000 146 -6.0668 2.00000 147 -5.8819 2.00000 148 -5.8765 2.00000 149 -5.5159 2.00000 150 -5.4171 2.00000 151 -5.3440 2.00000 152 -5.2747 2.00000 153 -5.0904 2.00000 154 -5.0661 2.00000 155 -4.9876 2.00000 156 -4.9836 2.00000 157 -4.9267 2.00000 158 -4.8227 2.00000 159 -4.7614 2.00000 160 -4.7084 2.00000 161 -4.6328 2.00000 162 -4.5865 2.00000 163 -4.5709 2.00000 164 -4.5126 2.00000 165 -4.4835 2.00000 166 -4.4707 2.00000 167 -4.3000 2.00000 168 -4.2662 2.00000 169 -3.9543 2.00000 170 -3.8425 2.00000 171 -3.8240 2.00000 172 -3.7801 2.00000 173 -3.7442 2.00000 174 -3.7344 2.00000 175 -3.6344 2.00000 176 -3.6199 2.00000 177 -3.6135 2.00000 178 -3.5520 2.00000 179 -3.5378 2.00000 180 -3.5230 2.00000 181 -3.4332 2.00000 182 -3.3907 2.00000 183 -3.3743 2.00000 184 -3.3571 2.00000 185 -3.3270 2.00000 186 -3.3023 2.00000 187 -3.2872 2.00000 188 -3.2720 2.00000 189 -3.2388 2.00000 190 -3.2255 2.00000 191 -3.1814 2.00000 192 -3.1382 2.00000 193 -3.1065 2.00000 194 -3.0674 2.00000 195 -3.0302 2.00000 196 -3.0083 2.00000 197 -2.9966 2.00000 198 -2.9495 2.00000 199 -2.9271 2.00000 200 -2.8645 2.00000 201 -2.8459 2.00000 202 -2.7970 2.00000 203 -2.7331 2.00000 204 -2.7278 2.00000 205 -2.7242 2.00000 206 -2.6952 2.00000 207 -2.6902 2.00000 208 -2.6440 2.00000 209 -2.5669 2.00000 210 -2.5149 2.00000 211 -2.4510 2.00000 212 -2.4059 2.00000 213 -2.3566 2.00000 214 -2.3558 2.00000 215 -2.3489 2.00000 216 -2.3073 2.00000 217 -2.3037 2.00000 218 -2.2234 2.00000 219 -2.2025 2.00000 220 -2.1587 2.00000 221 -2.0753 2.00000 222 -2.0694 2.00000 223 -2.0599 2.00000 224 -1.9467 2.00000 225 -1.9441 2.00000 226 -1.9329 2.00000 227 -1.9125 2.00000 228 -1.8869 2.00000 229 -1.6886 2.00000 230 -1.6802 2.00000 231 -1.6551 2.00000 232 -1.6524 2.00000 233 -1.6449 2.00000 234 -1.5897 2.00000 235 -1.5355 2.00000 236 -1.5262 2.00000 237 -1.4300 2.00000 238 -1.4113 2.00000 239 -1.4072 2.00000 240 -1.3621 2.00000 241 -1.3420 2.00000 242 -1.2995 2.00000 243 -1.2951 2.00000 244 -1.2895 2.00000 245 -1.2632 2.00000 246 -1.2589 2.00000 247 -1.2064 2.00000 248 -1.1912 2.00000 249 -1.1826 2.00000 250 -1.1595 2.00000 251 -1.1531 2.00000 252 -1.1182 2.00000 253 -1.1174 2.00000 254 -1.0982 2.00000 255 -1.0633 2.00000 256 -1.0473 2.00000 257 -1.0446 2.00000 258 -1.0365 2.00000 259 -1.0362 2.00000 260 -1.0204 2.00000 261 -1.0055 2.00000 262 -1.0003 2.00000 263 -0.9634 2.00000 264 -0.9459 2.00000 265 -0.9313 2.00000 266 -0.9299 2.00000 267 -0.9224 2.00000 268 -0.8886 2.00000 269 -0.8627 2.00000 270 -0.8569 2.00000 271 -0.8407 2.00000 272 -0.8356 2.00000 273 -0.8050 2.00000 274 -0.7822 2.00000 275 -0.7226 2.00000 276 -0.7124 2.00000 277 -0.6931 2.00000 278 -0.6603 2.00000 279 -0.4939 2.00000 280 -0.4805 2.00000 281 5.0226 0.00000 282 5.1828 0.00000 283 5.2651 0.00000 284 5.7962 0.00000 285 6.3808 0.00000 286 6.4329 0.00000 287 6.6516 0.00000 288 6.7150 0.00000 289 6.8129 0.00000 290 6.8817 0.00000 291 6.9112 0.00000 292 6.9556 0.00000 293 7.0769 0.00000 294 7.1608 0.00000 295 7.1728 0.00000 296 7.1888 0.00000 297 7.2138 0.00000 298 7.2448 0.00000 299 7.2891 0.00000 300 7.3347 0.00000 301 7.4006 0.00000 302 7.5458 0.00000 303 7.5503 0.00000 304 7.6020 0.00000 305 7.6379 0.00000 306 7.6653 0.00000 307 7.7048 0.00000 308 7.7210 0.00000 309 7.7298 0.00000 310 7.7385 0.00000 311 7.8102 0.00000 312 7.8205 0.00000 313 7.8284 0.00000 314 7.8754 0.00000 315 7.8805 0.00000 316 7.9302 0.00000 317 7.9399 0.00000 318 7.9524 0.00000 319 7.9534 0.00000 320 8.0564 0.00000 321 8.0779 0.00000 322 8.1207 0.00000 323 8.2209 0.00000 324 8.2398 0.00000 325 8.2522 0.00000 326 8.2874 0.00000 327 8.3006 0.00000 328 8.3053 0.00000 329 8.3959 0.00000 330 8.4404 0.00000 331 8.4412 0.00000 332 8.4839 0.00000 333 8.4993 0.00000 334 8.5442 0.00000 335 8.5556 0.00000 336 8.5569 0.00000 337 8.5875 0.00000 338 8.5993 0.00000 339 8.6538 0.00000 340 8.6582 0.00000 341 8.6983 0.00000 342 8.7093 0.00000 343 8.7393 0.00000 344 8.8353 0.00000 345 8.8457 0.00000 346 8.8551 0.00000 347 8.8583 0.00000 348 8.9137 0.00000 349 8.9337 0.00000 350 9.0041 0.00000 351 9.0070 0.00000 352 9.0413 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2171 2.00000 2 -28.2171 2.00000 3 -27.8760 2.00000 4 -27.8760 2.00000 5 -27.7700 2.00000 6 -27.7699 2.00000 7 -27.7639 2.00000 8 -27.7638 2.00000 9 -23.5490 2.00000 10 -23.5399 2.00000 11 -23.4843 2.00000 12 -23.4811 2.00000 13 -23.2577 2.00000 14 -23.2521 2.00000 15 -23.1966 2.00000 16 -23.1921 2.00000 17 -20.0741 2.00000 18 -20.0397 2.00000 19 -20.0197 2.00000 20 -19.9679 2.00000 21 -19.9104 2.00000 22 -19.8940 2.00000 23 -19.8928 2.00000 24 -19.8865 2.00000 25 -19.8181 2.00000 26 -19.8053 2.00000 27 -19.8000 2.00000 28 -19.7969 2.00000 29 -19.7059 2.00000 30 -19.7029 2.00000 31 -19.6828 2.00000 32 -19.6824 2.00000 33 -19.6631 2.00000 34 -19.6517 2.00000 35 -19.6476 2.00000 36 -19.6267 2.00000 37 -19.3972 2.00000 38 -19.3592 2.00000 39 -19.3494 2.00000 40 -19.3424 2.00000 41 -19.3119 2.00000 42 -19.3111 2.00000 43 -19.2978 2.00000 44 -19.2940 2.00000 45 -19.2740 2.00000 46 -19.2646 2.00000 47 -19.2146 2.00000 48 -19.2052 2.00000 49 -19.1923 2.00000 50 -19.1490 2.00000 51 -19.1015 2.00000 52 -19.0861 2.00000 53 -19.0799 2.00000 54 -19.0683 2.00000 55 -19.0221 2.00000 56 -19.0214 2.00000 57 -19.0193 2.00000 58 -19.0032 2.00000 59 -18.9623 2.00000 60 -18.9401 2.00000 61 -18.9046 2.00000 62 -18.8795 2.00000 63 -13.5229 2.00000 64 -13.5224 2.00000 65 -12.9791 2.00000 66 -12.9734 2.00000 67 -12.9218 2.00000 68 -12.9207 2.00000 69 -12.8383 2.00000 70 -12.8333 2.00000 71 -11.7217 2.00000 72 -11.7211 2.00000 73 -11.7179 2.00000 74 -11.7163 2.00000 75 -11.6929 2.00000 76 -11.6923 2.00000 77 -11.4098 2.00000 78 -11.4066 2.00000 79 -11.3803 2.00000 80 -11.3765 2.00000 81 -11.3695 2.00000 82 -11.3693 2.00000 83 -11.3467 2.00000 84 -11.3395 2.00000 85 -11.3154 2.00000 86 -11.3109 2.00000 87 -11.2862 2.00000 88 -11.2821 2.00000 89 -11.2586 2.00000 90 -11.2560 2.00000 91 -11.2557 2.00000 92 -11.2548 2.00000 93 -11.2435 2.00000 94 -11.2415 2.00000 95 -9.5467 2.00000 96 -9.3578 2.00000 97 -9.3423 2.00000 98 -9.2855 2.00000 99 -9.1665 2.00000 100 -9.0853 2.00000 101 -9.0658 2.00000 102 -8.9073 2.00000 103 -8.0605 2.00000 104 -8.0406 2.00000 105 -7.9752 2.00000 106 -7.8468 2.00000 107 -7.8372 2.00000 108 -7.8213 2.00000 109 -7.7552 2.00000 110 -7.7236 2.00000 111 -7.7128 2.00000 112 -7.6610 2.00000 113 -7.6305 2.00000 114 -7.6174 2.00000 115 -7.6075 2.00000 116 -7.5665 2.00000 117 -7.5241 2.00000 118 -7.5009 2.00000 119 -7.4536 2.00000 120 -7.4413 2.00000 121 -7.4267 2.00000 122 -7.3082 2.00000 123 -7.3056 2.00000 124 -7.2316 2.00000 125 -7.1887 2.00000 126 -7.0933 2.00000 127 -7.0215 2.00000 128 -7.0104 2.00000 129 -6.8663 2.00000 130 -6.8626 2.00000 131 -6.8212 2.00000 132 -6.7766 2.00000 133 -6.6979 2.00000 134 -6.6961 2.00000 135 -6.6740 2.00000 136 -6.6365 2.00000 137 -6.5174 2.00000 138 -6.4913 2.00000 139 -6.4707 2.00000 140 -6.4281 2.00000 141 -6.4152 2.00000 142 -6.3015 2.00000 143 -6.2984 2.00000 144 -6.2671 2.00000 145 -6.0919 2.00000 146 -6.0799 2.00000 147 -5.8923 2.00000 148 -5.8560 2.00000 149 -5.4990 2.00000 150 -5.4349 2.00000 151 -5.2837 2.00000 152 -5.2687 2.00000 153 -5.1221 2.00000 154 -5.0519 2.00000 155 -5.0050 2.00000 156 -4.9764 2.00000 157 -4.9581 2.00000 158 -4.8078 2.00000 159 -4.7174 2.00000 160 -4.6864 2.00000 161 -4.6705 2.00000 162 -4.6315 2.00000 163 -4.5974 2.00000 164 -4.5045 2.00000 165 -4.4512 2.00000 166 -4.4134 2.00000 167 -4.3767 2.00000 168 -4.3502 2.00000 169 -3.9135 2.00000 170 -3.9070 2.00000 171 -3.8608 2.00000 172 -3.7501 2.00000 173 -3.7272 2.00000 174 -3.7043 2.00000 175 -3.6095 2.00000 176 -3.5834 2.00000 177 -3.5284 2.00000 178 -3.4677 2.00000 179 -3.4621 2.00000 180 -3.4491 2.00000 181 -3.4483 2.00000 182 -3.3727 2.00000 183 -3.3494 2.00000 184 -3.3380 2.00000 185 -3.3080 2.00000 186 -3.3079 2.00000 187 -3.2726 2.00000 188 -3.2638 2.00000 189 -3.2555 2.00000 190 -3.2118 2.00000 191 -3.1997 2.00000 192 -3.1830 2.00000 193 -3.1404 2.00000 194 -3.0913 2.00000 195 -3.0767 2.00000 196 -3.0317 2.00000 197 -3.0175 2.00000 198 -2.9992 2.00000 199 -2.9477 2.00000 200 -2.9173 2.00000 201 -2.8705 2.00000 202 -2.7941 2.00000 203 -2.7814 2.00000 204 -2.7720 2.00000 205 -2.7554 2.00000 206 -2.7502 2.00000 207 -2.6861 2.00000 208 -2.6705 2.00000 209 -2.5427 2.00000 210 -2.5273 2.00000 211 -2.4320 2.00000 212 -2.3903 2.00000 213 -2.3868 2.00000 214 -2.3576 2.00000 215 -2.3309 2.00000 216 -2.3167 2.00000 217 -2.2807 2.00000 218 -2.1535 2.00000 219 -2.1465 2.00000 220 -2.1212 2.00000 221 -2.0924 2.00000 222 -2.0703 2.00000 223 -2.0177 2.00000 224 -1.9431 2.00000 225 -1.9215 2.00000 226 -1.9196 2.00000 227 -1.9195 2.00000 228 -1.9133 2.00000 229 -1.6688 2.00000 230 -1.6613 2.00000 231 -1.6519 2.00000 232 -1.6451 2.00000 233 -1.6437 2.00000 234 -1.6093 2.00000 235 -1.5568 2.00000 236 -1.5438 2.00000 237 -1.4474 2.00000 238 -1.4245 2.00000 239 -1.4001 2.00000 240 -1.3381 2.00000 241 -1.3221 2.00000 242 -1.2993 2.00000 243 -1.2940 2.00000 244 -1.2811 2.00000 245 -1.2786 2.00000 246 -1.2419 2.00000 247 -1.2106 2.00000 248 -1.1969 2.00000 249 -1.1951 2.00000 250 -1.1570 2.00000 251 -1.1224 2.00000 252 -1.1126 2.00000 253 -1.1059 2.00000 254 -1.0809 2.00000 255 -1.0787 2.00000 256 -1.0607 2.00000 257 -1.0562 2.00000 258 -1.0546 2.00000 259 -1.0437 2.00000 260 -1.0179 2.00000 261 -1.0016 2.00000 262 -0.9943 2.00000 263 -0.9827 2.00000 264 -0.9675 2.00000 265 -0.9580 2.00000 266 -0.9567 2.00000 267 -0.9109 2.00000 268 -0.8957 2.00000 269 -0.8886 2.00000 270 -0.8647 2.00000 271 -0.8565 2.00000 272 -0.8083 2.00000 273 -0.8073 2.00000 274 -0.7968 2.00000 275 -0.7353 2.00000 276 -0.7042 2.00000 277 -0.7006 2.00000 278 -0.6896 2.00000 279 -0.4923 2.00000 280 -0.4706 2.00000 281 5.0465 0.00000 282 5.2599 0.00000 283 6.0159 0.00000 284 6.0448 0.00000 285 6.1271 0.00000 286 6.2547 0.00000 287 6.4111 0.00000 288 6.5911 0.00000 289 6.5937 0.00000 290 6.6545 0.00000 291 6.8518 0.00000 292 6.8539 0.00000 293 6.8924 0.00000 294 6.9865 0.00000 295 7.1061 0.00000 296 7.1333 0.00000 297 7.1848 0.00000 298 7.1912 0.00000 299 7.2126 0.00000 300 7.3840 0.00000 301 7.4228 0.00000 302 7.4594 0.00000 303 7.5303 0.00000 304 7.5731 0.00000 305 7.6139 0.00000 306 7.6275 0.00000 307 7.6786 0.00000 308 7.7202 0.00000 309 7.7625 0.00000 310 7.8400 0.00000 311 7.8531 0.00000 312 7.8727 0.00000 313 7.8796 0.00000 314 7.9009 0.00000 315 7.9210 0.00000 316 7.9823 0.00000 317 8.0309 0.00000 318 8.0768 0.00000 319 8.0786 0.00000 320 8.1136 0.00000 321 8.1743 0.00000 322 8.1826 0.00000 323 8.2281 0.00000 324 8.2302 0.00000 325 8.3108 0.00000 326 8.3113 0.00000 327 8.3560 0.00000 328 8.3897 0.00000 329 8.3950 0.00000 330 8.4140 0.00000 331 8.4141 0.00000 332 8.5334 0.00000 333 8.5702 0.00000 334 8.5809 0.00000 335 8.5998 0.00000 336 8.6254 0.00000 337 8.6290 0.00000 338 8.6907 0.00000 339 8.6997 0.00000 340 8.7036 0.00000 341 8.7162 0.00000 342 8.7660 0.00000 343 8.7721 0.00000 344 8.7810 0.00000 345 8.8878 0.00000 346 8.8878 0.00000 347 8.9134 0.00000 348 8.9144 0.00000 349 8.9478 0.00000 350 8.9588 0.00000 351 9.0377 0.00000 352 9.0611 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2171 2.00000 2 -28.2171 2.00000 3 -27.8760 2.00000 4 -27.8760 2.00000 5 -27.7699 2.00000 6 -27.7699 2.00000 7 -27.7638 2.00000 8 -27.7638 2.00000 9 -23.5483 2.00000 10 -23.5406 2.00000 11 -23.4851 2.00000 12 -23.4803 2.00000 13 -23.2581 2.00000 14 -23.2516 2.00000 15 -23.1962 2.00000 16 -23.1926 2.00000 17 -20.0738 2.00000 18 -20.0397 2.00000 19 -20.0202 2.00000 20 -19.9680 2.00000 21 -19.9063 2.00000 22 -19.8954 2.00000 23 -19.8920 2.00000 24 -19.8901 2.00000 25 -19.8127 2.00000 26 -19.8063 2.00000 27 -19.8017 2.00000 28 -19.7999 2.00000 29 -19.7047 2.00000 30 -19.7046 2.00000 31 -19.6858 2.00000 32 -19.6793 2.00000 33 -19.6606 2.00000 34 -19.6522 2.00000 35 -19.6498 2.00000 36 -19.6256 2.00000 37 -19.3946 2.00000 38 -19.3617 2.00000 39 -19.3494 2.00000 40 -19.3438 2.00000 41 -19.3162 2.00000 42 -19.3067 2.00000 43 -19.2962 2.00000 44 -19.2959 2.00000 45 -19.2738 2.00000 46 -19.2641 2.00000 47 -19.2201 2.00000 48 -19.2011 2.00000 49 -19.1841 2.00000 50 -19.1552 2.00000 51 -19.1020 2.00000 52 -19.0857 2.00000 53 -19.0805 2.00000 54 -19.0676 2.00000 55 -19.0231 2.00000 56 -19.0206 2.00000 57 -19.0197 2.00000 58 -19.0024 2.00000 59 -18.9623 2.00000 60 -18.9401 2.00000 61 -18.9046 2.00000 62 -18.8797 2.00000 63 -13.5227 2.00000 64 -13.5225 2.00000 65 -12.9765 2.00000 66 -12.9763 2.00000 67 -12.9214 2.00000 68 -12.9210 2.00000 69 -12.8357 2.00000 70 -12.8356 2.00000 71 -11.7217 2.00000 72 -11.7214 2.00000 73 -11.7173 2.00000 74 -11.7167 2.00000 75 -11.6927 2.00000 76 -11.6925 2.00000 77 -11.4084 2.00000 78 -11.4083 2.00000 79 -11.3796 2.00000 80 -11.3792 2.00000 81 -11.3686 2.00000 82 -11.3682 2.00000 83 -11.3435 2.00000 84 -11.3435 2.00000 85 -11.3130 2.00000 86 -11.3129 2.00000 87 -11.2841 2.00000 88 -11.2840 2.00000 89 -11.2575 2.00000 90 -11.2573 2.00000 91 -11.2554 2.00000 92 -11.2552 2.00000 93 -11.2425 2.00000 94 -11.2424 2.00000 95 -9.5466 2.00000 96 -9.3573 2.00000 97 -9.3414 2.00000 98 -9.2784 2.00000 99 -9.1683 2.00000 100 -9.0939 2.00000 101 -9.0684 2.00000 102 -8.9024 2.00000 103 -8.0606 2.00000 104 -8.0387 2.00000 105 -7.9778 2.00000 106 -7.8532 2.00000 107 -7.8427 2.00000 108 -7.7890 2.00000 109 -7.7587 2.00000 110 -7.7312 2.00000 111 -7.7208 2.00000 112 -7.7021 2.00000 113 -7.6403 2.00000 114 -7.5930 2.00000 115 -7.5770 2.00000 116 -7.5455 2.00000 117 -7.5287 2.00000 118 -7.5141 2.00000 119 -7.4588 2.00000 120 -7.4381 2.00000 121 -7.4132 2.00000 122 -7.3198 2.00000 123 -7.3073 2.00000 124 -7.2338 2.00000 125 -7.1977 2.00000 126 -7.0860 2.00000 127 -7.0225 2.00000 128 -7.0065 2.00000 129 -6.8815 2.00000 130 -6.8528 2.00000 131 -6.8193 2.00000 132 -6.7841 2.00000 133 -6.7045 2.00000 134 -6.6801 2.00000 135 -6.6721 2.00000 136 -6.6642 2.00000 137 -6.5047 2.00000 138 -6.4763 2.00000 139 -6.4524 2.00000 140 -6.4487 2.00000 141 -6.4119 2.00000 142 -6.3019 2.00000 143 -6.2886 2.00000 144 -6.2840 2.00000 145 -6.0912 2.00000 146 -6.0792 2.00000 147 -5.8829 2.00000 148 -5.8661 2.00000 149 -5.4768 2.00000 150 -5.4452 2.00000 151 -5.2923 2.00000 152 -5.2809 2.00000 153 -5.0879 2.00000 154 -5.0827 2.00000 155 -5.0204 2.00000 156 -4.9780 2.00000 157 -4.8864 2.00000 158 -4.8705 2.00000 159 -4.6916 2.00000 160 -4.6768 2.00000 161 -4.6694 2.00000 162 -4.6456 2.00000 163 -4.5627 2.00000 164 -4.5541 2.00000 165 -4.4499 2.00000 166 -4.4192 2.00000 167 -4.3820 2.00000 168 -4.3458 2.00000 169 -3.9174 2.00000 170 -3.9161 2.00000 171 -3.8479 2.00000 172 -3.7297 2.00000 173 -3.7292 2.00000 174 -3.7143 2.00000 175 -3.6167 2.00000 176 -3.5727 2.00000 177 -3.5140 2.00000 178 -3.4781 2.00000 179 -3.4660 2.00000 180 -3.4611 2.00000 181 -3.4559 2.00000 182 -3.3596 2.00000 183 -3.3486 2.00000 184 -3.3468 2.00000 185 -3.3184 2.00000 186 -3.2919 2.00000 187 -3.2891 2.00000 188 -3.2569 2.00000 189 -3.2347 2.00000 190 -3.2132 2.00000 191 -3.1979 2.00000 192 -3.1732 2.00000 193 -3.1509 2.00000 194 -3.0699 2.00000 195 -3.0656 2.00000 196 -3.0540 2.00000 197 -3.0044 2.00000 198 -2.9843 2.00000 199 -2.9278 2.00000 200 -2.9213 2.00000 201 -2.8668 2.00000 202 -2.8618 2.00000 203 -2.7896 2.00000 204 -2.7727 2.00000 205 -2.7524 2.00000 206 -2.7277 2.00000 207 -2.6917 2.00000 208 -2.6815 2.00000 209 -2.5364 2.00000 210 -2.5076 2.00000 211 -2.4259 2.00000 212 -2.4029 2.00000 213 -2.3701 2.00000 214 -2.3625 2.00000 215 -2.3400 2.00000 216 -2.3080 2.00000 217 -2.2840 2.00000 218 -2.1716 2.00000 219 -2.1646 2.00000 220 -2.0962 2.00000 221 -2.0861 2.00000 222 -2.0719 2.00000 223 -2.0241 2.00000 224 -1.9414 2.00000 225 -1.9361 2.00000 226 -1.9291 2.00000 227 -1.9253 2.00000 228 -1.9050 2.00000 229 -1.6737 2.00000 230 -1.6588 2.00000 231 -1.6518 2.00000 232 -1.6437 2.00000 233 -1.6259 2.00000 234 -1.6086 2.00000 235 -1.5618 2.00000 236 -1.5321 2.00000 237 -1.4571 2.00000 238 -1.4210 2.00000 239 -1.3989 2.00000 240 -1.3420 2.00000 241 -1.3238 2.00000 242 -1.2992 2.00000 243 -1.2927 2.00000 244 -1.2832 2.00000 245 -1.2728 2.00000 246 -1.2433 2.00000 247 -1.2377 2.00000 248 -1.1959 2.00000 249 -1.1656 2.00000 250 -1.1443 2.00000 251 -1.1403 2.00000 252 -1.1307 2.00000 253 -1.1123 2.00000 254 -1.1077 2.00000 255 -1.0948 2.00000 256 -1.0598 2.00000 257 -1.0523 2.00000 258 -1.0243 2.00000 259 -1.0145 2.00000 260 -1.0119 2.00000 261 -0.9834 2.00000 262 -0.9740 2.00000 263 -0.9648 2.00000 264 -0.9615 2.00000 265 -0.9573 2.00000 266 -0.9483 2.00000 267 -0.9449 2.00000 268 -0.9227 2.00000 269 -0.8754 2.00000 270 -0.8710 2.00000 271 -0.8478 2.00000 272 -0.8388 2.00000 273 -0.8015 2.00000 274 -0.7992 2.00000 275 -0.7640 2.00000 276 -0.7108 2.00000 277 -0.6970 2.00000 278 -0.6499 2.00000 279 -0.4936 2.00000 280 -0.4848 2.00000 281 5.2199 0.00000 282 5.5183 0.00000 283 5.5855 0.00000 284 5.6630 0.00000 285 6.1903 0.00000 286 6.2483 0.00000 287 6.4240 0.00000 288 6.5806 0.00000 289 6.5870 0.00000 290 6.7082 0.00000 291 6.8880 0.00000 292 6.8979 0.00000 293 7.0167 0.00000 294 7.1212 0.00000 295 7.1508 0.00000 296 7.1613 0.00000 297 7.1899 0.00000 298 7.2857 0.00000 299 7.3238 0.00000 300 7.3425 0.00000 301 7.4232 0.00000 302 7.4589 0.00000 303 7.4593 0.00000 304 7.6042 0.00000 305 7.6313 0.00000 306 7.6355 0.00000 307 7.7087 0.00000 308 7.7140 0.00000 309 7.7196 0.00000 310 7.7529 0.00000 311 7.8209 0.00000 312 7.8685 0.00000 313 7.8721 0.00000 314 7.9034 0.00000 315 7.9537 0.00000 316 7.9858 0.00000 317 8.0044 0.00000 318 8.0110 0.00000 319 8.0676 0.00000 320 8.0967 0.00000 321 8.1511 0.00000 322 8.2026 0.00000 323 8.2412 0.00000 324 8.2457 0.00000 325 8.2641 0.00000 326 8.3093 0.00000 327 8.3218 0.00000 328 8.3424 0.00000 329 8.3889 0.00000 330 8.4083 0.00000 331 8.4461 0.00000 332 8.4472 0.00000 333 8.4663 0.00000 334 8.5459 0.00000 335 8.5760 0.00000 336 8.6123 0.00000 337 8.6260 0.00000 338 8.6521 0.00000 339 8.6668 0.00000 340 8.7245 0.00000 341 8.7412 0.00000 342 8.7929 0.00000 343 8.8422 0.00000 344 8.8688 0.00000 345 8.8864 0.00000 346 8.9071 0.00000 347 8.9492 0.00000 348 8.9611 0.00000 349 8.9787 0.00000 350 9.0170 0.00000 351 9.0245 0.00000 352 9.0561 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2171 2.00000 2 -28.2171 2.00000 3 -27.8760 2.00000 4 -27.8760 2.00000 5 -27.7700 2.00000 6 -27.7699 2.00000 7 -27.7639 2.00000 8 -27.7638 2.00000 9 -23.5475 2.00000 10 -23.5414 2.00000 11 -23.4859 2.00000 12 -23.4795 2.00000 13 -23.2586 2.00000 14 -23.2512 2.00000 15 -23.1957 2.00000 16 -23.1930 2.00000 17 -20.0739 2.00000 18 -20.0400 2.00000 19 -20.0200 2.00000 20 -19.9666 2.00000 21 -19.9000 2.00000 22 -19.8997 2.00000 23 -19.8933 2.00000 24 -19.8930 2.00000 25 -19.8073 2.00000 26 -19.8065 2.00000 27 -19.8033 2.00000 28 -19.8024 2.00000 29 -19.7063 2.00000 30 -19.7034 2.00000 31 -19.6874 2.00000 32 -19.6769 2.00000 33 -19.6593 2.00000 34 -19.6546 2.00000 35 -19.6505 2.00000 36 -19.6243 2.00000 37 -19.3918 2.00000 38 -19.3634 2.00000 39 -19.3496 2.00000 40 -19.3452 2.00000 41 -19.3211 2.00000 42 -19.3022 2.00000 43 -19.2985 2.00000 44 -19.2937 2.00000 45 -19.2737 2.00000 46 -19.2638 2.00000 47 -19.2251 2.00000 48 -19.1928 2.00000 49 -19.1816 2.00000 50 -19.1586 2.00000 51 -19.1029 2.00000 52 -19.0859 2.00000 53 -19.0810 2.00000 54 -19.0673 2.00000 55 -19.0240 2.00000 56 -19.0204 2.00000 57 -19.0195 2.00000 58 -19.0017 2.00000 59 -18.9622 2.00000 60 -18.9400 2.00000 61 -18.9046 2.00000 62 -18.8799 2.00000 63 -13.5231 2.00000 64 -13.5222 2.00000 65 -12.9788 2.00000 66 -12.9738 2.00000 67 -12.9223 2.00000 68 -12.9199 2.00000 69 -12.8383 2.00000 70 -12.8331 2.00000 71 -11.7216 2.00000 72 -11.7215 2.00000 73 -11.7185 2.00000 74 -11.7156 2.00000 75 -11.6928 2.00000 76 -11.6925 2.00000 77 -11.4098 2.00000 78 -11.4067 2.00000 79 -11.3800 2.00000 80 -11.3772 2.00000 81 -11.3700 2.00000 82 -11.3690 2.00000 83 -11.3473 2.00000 84 -11.3389 2.00000 85 -11.3150 2.00000 86 -11.3118 2.00000 87 -11.2865 2.00000 88 -11.2817 2.00000 89 -11.2588 2.00000 90 -11.2563 2.00000 91 -11.2556 2.00000 92 -11.2546 2.00000 93 -11.2435 2.00000 94 -11.2414 2.00000 95 -9.5462 2.00000 96 -9.3566 2.00000 97 -9.3407 2.00000 98 -9.2705 2.00000 99 -9.1725 2.00000 100 -9.0973 2.00000 101 -9.0750 2.00000 102 -8.8976 2.00000 103 -8.0616 2.00000 104 -8.0374 2.00000 105 -7.9801 2.00000 106 -7.8629 2.00000 107 -7.8281 2.00000 108 -7.7830 2.00000 109 -7.7647 2.00000 110 -7.7601 2.00000 111 -7.7162 2.00000 112 -7.6606 2.00000 113 -7.6436 2.00000 114 -7.6155 2.00000 115 -7.5874 2.00000 116 -7.5557 2.00000 117 -7.5084 2.00000 118 -7.4827 2.00000 119 -7.4619 2.00000 120 -7.4391 2.00000 121 -7.4173 2.00000 122 -7.3425 2.00000 123 -7.3032 2.00000 124 -7.2479 2.00000 125 -7.1860 2.00000 126 -7.0783 2.00000 127 -7.0202 2.00000 128 -6.9952 2.00000 129 -6.8840 2.00000 130 -6.8751 2.00000 131 -6.8134 2.00000 132 -6.7469 2.00000 133 -6.7379 2.00000 134 -6.7371 2.00000 135 -6.6648 2.00000 136 -6.6306 2.00000 137 -6.4814 2.00000 138 -6.4737 2.00000 139 -6.4580 2.00000 140 -6.4508 2.00000 141 -6.4109 2.00000 142 -6.3102 2.00000 143 -6.3011 2.00000 144 -6.2674 2.00000 145 -6.1043 2.00000 146 -6.0630 2.00000 147 -5.8777 2.00000 148 -5.8764 2.00000 149 -5.4972 2.00000 150 -5.3889 2.00000 151 -5.3242 2.00000 152 -5.2775 2.00000 153 -5.1047 2.00000 154 -5.0729 2.00000 155 -5.0240 2.00000 156 -4.9705 2.00000 157 -4.9456 2.00000 158 -4.8044 2.00000 159 -4.6900 2.00000 160 -4.6707 2.00000 161 -4.6657 2.00000 162 -4.6556 2.00000 163 -4.6015 2.00000 164 -4.5359 2.00000 165 -4.4430 2.00000 166 -4.4266 2.00000 167 -4.3808 2.00000 168 -4.3500 2.00000 169 -3.9181 2.00000 170 -3.9082 2.00000 171 -3.8643 2.00000 172 -3.7494 2.00000 173 -3.7227 2.00000 174 -3.6858 2.00000 175 -3.6022 2.00000 176 -3.5587 2.00000 177 -3.5035 2.00000 178 -3.4970 2.00000 179 -3.4763 2.00000 180 -3.4715 2.00000 181 -3.4320 2.00000 182 -3.3926 2.00000 183 -3.3648 2.00000 184 -3.3275 2.00000 185 -3.2887 2.00000 186 -3.2879 2.00000 187 -3.2823 2.00000 188 -3.2529 2.00000 189 -3.2339 2.00000 190 -3.2134 2.00000 191 -3.2096 2.00000 192 -3.1699 2.00000 193 -3.1490 2.00000 194 -3.0860 2.00000 195 -3.0839 2.00000 196 -3.0683 2.00000 197 -3.0026 2.00000 198 -2.9609 2.00000 199 -2.9414 2.00000 200 -2.9081 2.00000 201 -2.8587 2.00000 202 -2.8534 2.00000 203 -2.8004 2.00000 204 -2.7780 2.00000 205 -2.7511 2.00000 206 -2.7089 2.00000 207 -2.6879 2.00000 208 -2.6752 2.00000 209 -2.5720 2.00000 210 -2.4901 2.00000 211 -2.4237 2.00000 212 -2.4014 2.00000 213 -2.3811 2.00000 214 -2.3508 2.00000 215 -2.3316 2.00000 216 -2.3186 2.00000 217 -2.2838 2.00000 218 -2.1746 2.00000 219 -2.1414 2.00000 220 -2.1104 2.00000 221 -2.0906 2.00000 222 -2.0858 2.00000 223 -2.0259 2.00000 224 -1.9621 2.00000 225 -1.9280 2.00000 226 -1.9225 2.00000 227 -1.9224 2.00000 228 -1.9175 2.00000 229 -1.6697 2.00000 230 -1.6614 2.00000 231 -1.6511 2.00000 232 -1.6416 2.00000 233 -1.6135 2.00000 234 -1.6096 2.00000 235 -1.5532 2.00000 236 -1.5297 2.00000 237 -1.4441 2.00000 238 -1.4251 2.00000 239 -1.3934 2.00000 240 -1.3752 2.00000 241 -1.3277 2.00000 242 -1.3093 2.00000 243 -1.3046 2.00000 244 -1.3013 2.00000 245 -1.2767 2.00000 246 -1.2706 2.00000 247 -1.2025 2.00000 248 -1.1990 2.00000 249 -1.1538 2.00000 250 -1.1460 2.00000 251 -1.1302 2.00000 252 -1.1249 2.00000 253 -1.0988 2.00000 254 -1.0813 2.00000 255 -1.0667 2.00000 256 -1.0485 2.00000 257 -1.0468 2.00000 258 -1.0417 2.00000 259 -1.0395 2.00000 260 -1.0158 2.00000 261 -1.0074 2.00000 262 -0.9874 2.00000 263 -0.9761 2.00000 264 -0.9596 2.00000 265 -0.9585 2.00000 266 -0.9381 2.00000 267 -0.9154 2.00000 268 -0.9057 2.00000 269 -0.8795 2.00000 270 -0.8748 2.00000 271 -0.8473 2.00000 272 -0.8403 2.00000 273 -0.8017 2.00000 274 -0.8005 2.00000 275 -0.7812 2.00000 276 -0.7213 2.00000 277 -0.6902 2.00000 278 -0.6543 2.00000 279 -0.4853 2.00000 280 -0.4836 2.00000 281 5.3110 0.00000 282 5.5262 0.00000 283 5.7473 0.00000 284 5.7837 0.00000 285 5.8535 0.00000 286 5.9883 0.00000 287 6.1918 0.00000 288 6.4824 0.00000 289 6.7990 0.00000 290 6.8136 0.00000 291 6.9503 0.00000 292 7.0455 0.00000 293 7.0685 0.00000 294 7.1504 0.00000 295 7.1612 0.00000 296 7.1897 0.00000 297 7.2054 0.00000 298 7.2518 0.00000 299 7.2938 0.00000 300 7.3973 0.00000 301 7.4272 0.00000 302 7.5205 0.00000 303 7.5772 0.00000 304 7.5847 0.00000 305 7.5970 0.00000 306 7.6654 0.00000 307 7.6901 0.00000 308 7.7099 0.00000 309 7.7257 0.00000 310 7.8164 0.00000 311 7.8379 0.00000 312 7.8397 0.00000 313 7.8558 0.00000 314 7.9233 0.00000 315 7.9357 0.00000 316 7.9588 0.00000 317 8.0107 0.00000 318 8.0440 0.00000 319 8.0499 0.00000 320 8.0812 0.00000 321 8.0973 0.00000 322 8.1472 0.00000 323 8.1751 0.00000 324 8.2202 0.00000 325 8.2440 0.00000 326 8.2700 0.00000 327 8.2734 0.00000 328 8.3411 0.00000 329 8.3796 0.00000 330 8.4141 0.00000 331 8.4367 0.00000 332 8.4597 0.00000 333 8.5097 0.00000 334 8.5593 0.00000 335 8.5708 0.00000 336 8.5948 0.00000 337 8.6336 0.00000 338 8.6478 0.00000 339 8.6806 0.00000 340 8.7014 0.00000 341 8.7337 0.00000 342 8.7340 0.00000 343 8.7605 0.00000 344 8.8624 0.00000 345 8.8659 0.00000 346 8.9565 0.00000 347 8.9826 0.00000 348 8.9828 0.00000 349 9.0320 0.00000 350 9.0367 0.00000 351 9.0797 0.00000 352 9.0909 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 -14.710 0.098 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.098 -2.125 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.787 0.000 -0.000 -16.539 0.000 -0.000 -0.000 -0.001 0.000 -16.790 0.001 0.000 -16.542 0.001 -0.001 -0.001 -0.000 0.001 -16.788 -0.000 0.001 -16.541 -0.000 -0.000 -16.539 0.000 -0.000 -16.288 0.000 -0.000 -0.000 -0.001 0.000 -16.542 0.001 0.000 -16.290 0.001 -0.001 -0.001 -0.000 0.001 -16.541 -0.000 0.001 -16.289 -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 -0.011 -0.024 -0.000 0.011 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.208 -0.000 0.066 0.013 0.000 -0.059 -0.001 0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.000 3.232 0.000 0.000 -1.227 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.011 0.066 0.000 3.072 -0.033 -0.000 -1.098 0.035 0.000 -0.000 0.029 -0.013 -0.005 -0.024 0.013 0.000 -0.033 3.213 -0.000 0.035 -1.221 0.000 0.000 -0.017 -0.010 -0.008 -0.000 0.000 -1.227 -0.000 -0.000 1.235 0.000 0.000 -0.024 -0.005 -0.000 -0.000 -0.000 0.011 -0.059 -0.000 -1.098 0.035 0.000 1.134 -0.038 -0.000 0.000 -0.024 0.013 0.004 0.024 -0.001 -0.000 0.035 -1.221 0.000 -0.038 1.241 -0.000 -0.000 0.013 0.009 0.009 -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 0.029 -0.017 -0.000 -0.024 0.013 -0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.013 -0.010 -0.000 0.013 0.009 0.000 -0.000 0.002 0.003 -0.000 0.000 0.000 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: 2925789 Edisp (eV): -12.38624 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.61464 1133.61464 1133.61464 Ewald -5214.07515 -8248.99858 -7142.14610 -0.00006 0.00007 382.70440 Hartree 6001.11786 3967.43074 4406.05112 0.00002 -0.00001 267.91534 E(xc) -2508.77348 -2513.54364 -2509.71188 0.00005 0.00000 1.13657 Local -9049.62771 -4201.84833 -5523.60019 0.00054 -0.00003 -633.67858 n-local -684.19677 -693.85325 -683.45370 0.00396 -0.00300 -2.40891 augment 156.95471 170.79195 155.45886 -0.00048 -0.00008 -0.32699 Kinetic 10178.53247 10401.61667 10177.53761 0.06671 -0.00070 -15.82499 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98027 -15.00163 -13.71819 -0.00000 0.00000 0.44240 ------------------------------------------------------------------------------------- Total -0.43370 0.20857 0.03217 0.00000 0.00000 -0.04076 in kB -0.45618 0.21938 0.03384 0.00000 0.00000 -0.04287 external pressure = -0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.21 direct lattice vectors reciprocal lattice vectors 19.904402936 0.000000000 -0.226612767 0.050295661 -0.062489887 0.004876651 9.952201468 8.001294654 -0.113306378 -0.000000000 0.124979774 0.000000000 -0.928369982 -0.000000000 9.574805527 0.001190378 -0.000000000 0.104556182 length of vectors 19.905692894 12.770272845 9.619707464 0.080364304 0.124979774 0.104562958 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.433E-05 0.538E+02 0.125E+03 -.211E-05 -.542E+02 0.549E+00 -.475E-13 0.329E+00 0.318E-02 0.182E-07 0.198E-02 0.126E+03 -.433E-05 -.538E+02 -.125E+03 0.211E-05 0.542E+02 -.549E+00 0.475E-13 -.329E+00 -.318E-02 -.182E-07 -.198E-02 -.140E+03 0.351E-06 0.636E+02 0.140E+03 0.224E-05 -.637E+02 0.522E+00 -.170E-13 0.117E+00 -.562E-02 -.379E-07 -.144E-02 0.140E+03 -.351E-06 -.636E+02 -.140E+03 -.224E-05 0.637E+02 -.522E+00 0.170E-13 -.117E+00 0.562E-02 0.379E-07 0.144E-02 -.349E+02 -.734E+02 -.637E+02 0.344E+02 0.729E+02 0.642E+02 0.500E+00 0.519E+00 -.398E+00 -.196E-02 -.137E-02 -.108E-02 0.349E+02 -.734E+02 0.637E+02 -.344E+02 0.729E+02 -.642E+02 -.500E+00 0.519E+00 0.398E+00 0.196E-02 -.137E-02 0.108E-02 0.349E+02 0.734E+02 0.637E+02 -.344E+02 -.729E+02 -.642E+02 -.500E+00 -.519E+00 0.398E+00 0.196E-02 0.137E-02 0.108E-02 -.349E+02 0.734E+02 -.637E+02 0.344E+02 -.729E+02 0.642E+02 0.500E+00 -.519E+00 -.398E+00 -.196E-02 0.137E-02 -.108E-02 -.886E-11 -.120E-12 -.734E-12 0.263E-11 0.184E-11 -.235E-11 -.310E-24 0.916E-25 0.000E+00 0.152E-12 0.652E-12 -.256E-11 0.211E-13 -.181E-13 0.275E-14 -.631E-13 0.982E-13 0.108E-13 0.931E-24 -.152E-24 -.827E-24 0.358E-13 0.413E-13 0.373E-12 0.120E-13 0.323E-14 -.515E-14 0.221E-13 -.442E-12 0.170E-13 0.310E-24 -.251E-24 0.000E+00 0.123E-11 -.190E-12 -.311E-12 0.262E-11 0.950E-12 -.199E-11 0.101E-11 0.732E-12 0.888E-13 0.414E-24 0.335E-24 -.165E-23 -.125E-11 -.121E-11 -.217E-11 -.686E+00 -.401E-01 0.113E+01 0.671E+00 0.171E+00 -.143E+01 0.262E-01 -.914E-01 0.301E+00 -.552E-03 -.972E-03 -.270E-03 0.686E+00 -.401E-01 -.113E+01 -.671E+00 0.171E+00 0.143E+01 -.262E-01 -.914E-01 -.301E+00 0.552E-03 -.972E-03 0.270E-03 0.686E+00 0.401E-01 -.113E+01 -.671E+00 -.171E+00 0.143E+01 -.262E-01 0.914E-01 -.301E+00 0.552E-03 0.972E-03 0.270E-03 -.686E+00 0.401E-01 0.113E+01 0.671E+00 -.171E+00 -.143E+01 0.262E-01 0.914E-01 0.301E+00 -.552E-03 0.972E-03 -.270E-03 -.531E+02 0.517E+01 -.636E+01 0.521E+02 -.710E+01 0.684E+01 0.101E+01 0.195E+01 -.504E+00 -.166E-02 -.265E-02 0.949E-03 0.531E+02 0.517E+01 0.636E+01 -.521E+02 -.710E+01 -.684E+01 -.101E+01 0.195E+01 0.504E+00 0.166E-02 -.265E-02 -.949E-03 0.531E+02 -.517E+01 0.636E+01 -.521E+02 0.710E+01 -.684E+01 -.101E+01 -.195E+01 0.504E+00 0.166E-02 0.265E-02 -.949E-03 -.531E+02 -.517E+01 -.636E+01 0.521E+02 0.710E+01 0.684E+01 0.101E+01 -.195E+01 -.504E+00 -.166E-02 0.265E-02 0.949E-03 0.534E+02 -.494E+01 0.112E+02 -.560E+02 0.653E+01 -.113E+02 0.250E+01 -.160E+01 0.354E-01 0.279E-02 -.438E-03 0.201E-02 -.534E+02 -.494E+01 -.112E+02 0.560E+02 0.653E+01 0.113E+02 -.250E+01 -.160E+01 -.354E-01 -.279E-02 -.438E-03 -.201E-02 -.534E+02 0.494E+01 -.112E+02 0.560E+02 -.653E+01 0.113E+02 -.250E+01 0.160E+01 -.354E-01 -.279E-02 0.438E-03 -.201E-02 0.534E+02 0.494E+01 0.112E+02 -.560E+02 -.653E+01 -.113E+02 0.250E+01 0.160E+01 0.354E-01 0.279E-02 0.438E-03 0.201E-02 0.870E+01 -.140E-05 -.541E+02 -.906E+01 -.668E-06 0.544E+02 0.350E+00 0.347E-13 -.240E+00 0.632E-03 -.260E-07 -.139E-02 -.870E+01 0.140E-05 0.541E+02 0.906E+01 0.668E-06 -.544E+02 -.350E+00 -.347E-13 0.240E+00 -.632E-03 0.260E-07 0.139E-02 0.362E+02 -.100E-05 0.715E+02 -.368E+02 0.259E-05 -.719E+02 0.593E+00 -.663E-13 0.459E+00 -.239E-02 -.214E-07 -.179E-02 -.362E+02 0.100E-05 -.715E+02 0.368E+02 -.259E-05 0.719E+02 -.593E+00 0.663E-13 -.459E+00 0.239E-02 0.214E-07 0.179E-02 0.205E+02 -.815E+02 0.308E+02 -.208E+02 0.817E+02 -.313E+02 0.262E+00 -.131E+00 0.401E+00 0.257E-02 -.331E-02 -.267E-03 -.205E+02 -.815E+02 -.308E+02 0.208E+02 0.817E+02 0.313E+02 -.262E+00 -.131E+00 -.401E+00 -.257E-02 -.331E-02 0.267E-03 -.205E+02 0.815E+02 -.308E+02 0.208E+02 -.817E+02 0.313E+02 -.262E+00 0.131E+00 -.401E+00 -.257E-02 0.331E-02 0.267E-03 0.205E+02 0.815E+02 0.308E+02 -.208E+02 -.817E+02 -.313E+02 0.262E+00 0.131E+00 0.401E+00 0.257E-02 0.331E-02 -.267E-03 0.225E+02 -.229E+03 0.100E+03 -.324E+02 0.264E+03 -.121E+03 0.995E+01 -.354E+02 0.202E+02 -.174E-03 -.519E-02 -.134E-02 -.225E+02 -.229E+03 -.100E+03 0.324E+02 0.264E+03 0.121E+03 -.995E+01 -.354E+02 -.202E+02 0.174E-03 -.519E-02 0.134E-02 -.225E+02 0.229E+03 -.100E+03 0.324E+02 -.264E+03 0.121E+03 -.995E+01 0.354E+02 -.202E+02 0.174E-03 0.519E-02 0.134E-02 0.225E+02 0.229E+03 0.100E+03 -.324E+02 -.264E+03 -.121E+03 0.995E+01 0.354E+02 0.202E+02 -.174E-03 0.519E-02 -.134E-02 0.114E+02 0.235E+03 0.111E+03 -.199E+02 -.271E+03 -.133E+03 0.854E+01 0.361E+02 0.222E+02 -.211E-02 -.217E-02 -.401E-03 -.114E+02 0.235E+03 -.111E+03 0.199E+02 -.271E+03 0.133E+03 -.854E+01 0.361E+02 -.222E+02 0.211E-02 -.217E-02 0.401E-03 -.114E+02 -.235E+03 -.111E+03 0.199E+02 0.271E+03 0.133E+03 -.854E+01 -.361E+02 -.222E+02 0.211E-02 0.217E-02 0.401E-03 0.114E+02 -.235E+03 0.111E+03 -.199E+02 0.271E+03 -.133E+03 0.854E+01 -.361E+02 0.222E+02 -.211E-02 0.217E-02 -.401E-03 0.371E+02 0.152E+02 -.233E+03 -.515E+02 -.170E+02 0.274E+03 0.144E+02 0.185E+01 -.410E+02 -.110E-02 -.399E-02 0.120E-02 -.371E+02 0.152E+02 0.233E+03 0.515E+02 -.170E+02 -.274E+03 -.144E+02 0.185E+01 0.410E+02 0.110E-02 -.399E-02 -.120E-02 -.371E+02 -.152E+02 0.233E+03 0.515E+02 0.170E+02 -.274E+03 -.144E+02 -.185E+01 0.410E+02 0.110E-02 0.399E-02 -.120E-02 0.371E+02 -.152E+02 -.233E+03 -.515E+02 0.170E+02 0.274E+03 0.144E+02 -.185E+01 -.410E+02 -.110E-02 0.399E-02 0.120E-02 -.116E+02 -.202E+03 0.998E+02 0.324E+01 0.236E+03 -.116E+03 0.840E+01 -.340E+02 0.165E+02 -.224E-02 -.382E-02 0.968E-03 0.116E+02 -.202E+03 -.998E+02 -.324E+01 0.236E+03 0.116E+03 -.840E+01 -.340E+02 -.165E+02 0.224E-02 -.382E-02 -.968E-03 0.116E+02 0.202E+03 -.998E+02 -.324E+01 -.236E+03 0.116E+03 -.840E+01 0.340E+02 -.165E+02 0.224E-02 0.382E-02 -.968E-03 -.116E+02 0.202E+03 0.998E+02 0.324E+01 -.236E+03 -.116E+03 0.840E+01 0.340E+02 0.165E+02 -.224E-02 0.382E-02 0.968E-03 0.650E+01 0.194E+03 0.103E+03 -.169E+02 -.226E+03 -.119E+03 0.105E+02 0.320E+02 0.160E+02 -.213E-02 0.450E-02 -.200E-02 -.650E+01 0.194E+03 -.103E+03 0.169E+02 -.226E+03 0.119E+03 -.105E+02 0.320E+02 -.160E+02 0.213E-02 0.450E-02 0.200E-02 -.650E+01 -.194E+03 -.103E+03 0.169E+02 0.226E+03 0.119E+03 -.105E+02 -.320E+02 -.160E+02 0.213E-02 -.450E-02 0.200E-02 0.650E+01 -.194E+03 0.103E+03 -.169E+02 0.226E+03 -.119E+03 0.105E+02 -.320E+02 0.160E+02 -.213E-02 -.450E-02 -.200E-02 0.244E+02 -.145E+02 -.224E+03 -.370E+02 0.162E+02 0.262E+03 0.127E+02 -.166E+01 -.390E+02 -.889E-03 -.104E-02 -.864E-02 -.244E+02 -.145E+02 0.224E+03 0.370E+02 0.162E+02 -.262E+03 -.127E+02 -.166E+01 0.390E+02 0.889E-03 -.104E-02 0.864E-02 -.244E+02 0.145E+02 0.224E+03 0.370E+02 -.162E+02 -.262E+03 -.127E+02 0.166E+01 0.390E+02 0.889E-03 0.104E-02 0.864E-02 0.244E+02 0.145E+02 -.224E+03 -.370E+02 -.162E+02 0.262E+03 0.127E+02 0.166E+01 -.390E+02 -.889E-03 0.104E-02 -.864E-02 -.246E+03 -.467E+02 -.140E+02 0.286E+03 0.530E+02 0.182E+02 -.403E+02 -.632E+01 -.420E+01 -.448E-02 -.111E-02 0.325E-02 0.246E+03 -.467E+02 0.140E+02 -.286E+03 0.530E+02 -.182E+02 0.403E+02 -.632E+01 0.420E+01 0.448E-02 -.111E-02 -.325E-02 0.246E+03 0.467E+02 0.140E+02 -.286E+03 -.530E+02 -.182E+02 0.403E+02 0.632E+01 0.420E+01 0.448E-02 0.111E-02 -.325E-02 -.246E+03 0.467E+02 -.140E+02 0.286E+03 -.530E+02 0.182E+02 -.403E+02 0.632E+01 -.420E+01 -.448E-02 0.111E-02 0.325E-02 -.279E+03 0.180E+02 -.142E+01 0.326E+03 -.200E+02 0.242E+01 -.469E+02 0.192E+01 -.103E+01 -.120E-01 0.175E-02 -.128E-02 0.279E+03 0.180E+02 0.142E+01 -.326E+03 -.200E+02 -.242E+01 0.469E+02 0.192E+01 0.103E+01 0.120E-01 0.175E-02 0.128E-02 0.279E+03 -.180E+02 0.142E+01 -.326E+03 0.200E+02 -.242E+01 0.469E+02 -.192E+01 0.103E+01 0.120E-01 -.175E-02 0.128E-02 -.279E+03 -.180E+02 -.142E+01 0.326E+03 0.200E+02 0.242E+01 -.469E+02 -.192E+01 -.103E+01 -.120E-01 -.175E-02 -.128E-02 -.120E+02 -.763E-05 -.123E+03 -.299E+01 0.249E-05 0.909E+02 0.150E+02 -.460E-11 0.318E+02 -.183E-02 -.257E-08 -.432E-02 0.120E+02 0.763E-05 0.123E+03 0.299E+01 -.249E-05 -.909E+02 -.150E+02 0.460E-11 -.318E+02 0.183E-02 0.257E-08 0.432E-02 -.779E+00 0.132E-05 -.109E+03 -.328E+01 -.211E-05 0.758E+02 0.406E+01 -.476E-11 0.329E+02 -.138E-02 0.248E-07 -.310E-02 0.779E+00 -.132E-05 0.109E+03 0.328E+01 0.211E-05 -.758E+02 -.406E+01 0.476E-11 -.329E+02 0.138E-02 -.248E-07 0.310E-02 0.273E+02 0.529E+02 -.182E+01 -.318E+02 -.209E+02 -.823E+01 0.458E+01 -.320E+02 0.101E+02 -.816E-02 -.249E-02 -.249E-03 -.273E+02 0.529E+02 0.182E+01 0.318E+02 -.209E+02 0.823E+01 -.458E+01 -.320E+02 -.101E+02 0.816E-02 -.249E-02 0.249E-03 -.273E+02 -.529E+02 0.182E+01 0.318E+02 0.209E+02 0.823E+01 -.458E+01 0.320E+02 -.101E+02 0.816E-02 0.249E-02 0.249E-03 0.273E+02 -.529E+02 -.182E+01 -.318E+02 0.209E+02 -.823E+01 0.458E+01 0.320E+02 0.101E+02 -.816E-02 0.249E-02 -.249E-03 0.198E+02 -.108E+03 0.153E+03 -.552E+02 0.101E+03 -.171E+03 0.354E+02 0.632E+01 0.179E+02 -.547E-03 -.667E-02 -.812E-03 -.198E+02 -.108E+03 -.153E+03 0.552E+02 0.101E+03 0.171E+03 -.354E+02 0.632E+01 -.179E+02 0.547E-03 -.667E-02 0.812E-03 -.198E+02 0.108E+03 -.153E+03 0.552E+02 -.101E+03 0.171E+03 -.354E+02 -.632E+01 -.179E+02 0.547E-03 0.667E-02 0.812E-03 0.198E+02 0.108E+03 0.153E+03 -.552E+02 -.101E+03 -.171E+03 0.354E+02 -.632E+01 0.179E+02 -.547E-03 0.667E-02 -.812E-03 0.221E+02 0.992E+02 0.120E+03 -.587E+02 -.862E+02 -.124E+03 0.365E+02 -.130E+02 0.373E+01 0.373E-02 0.385E-02 0.979E-02 -.221E+02 0.992E+02 -.120E+03 0.587E+02 -.862E+02 0.124E+03 -.365E+02 -.130E+02 -.373E+01 -.373E-02 0.385E-02 -.979E-02 -.221E+02 -.992E+02 -.120E+03 0.587E+02 0.862E+02 0.124E+03 -.365E+02 0.130E+02 -.373E+01 -.373E-02 -.385E-02 -.979E-02 0.221E+02 -.992E+02 0.120E+03 -.587E+02 0.862E+02 -.124E+03 0.365E+02 0.130E+02 0.373E+01 0.373E-02 -.385E-02 0.979E-02 -.178E+02 0.335E+02 -.279E+02 0.396E+02 -.117E+02 0.409E+02 -.218E+02 -.218E+02 -.130E+02 0.507E-04 0.884E-03 -.208E-02 0.178E+02 0.335E+02 0.279E+02 -.396E+02 -.117E+02 -.409E+02 0.218E+02 -.218E+02 0.130E+02 -.507E-04 0.884E-03 0.208E-02 0.178E+02 -.335E+02 0.279E+02 -.396E+02 0.117E+02 -.409E+02 0.218E+02 0.218E+02 0.130E+02 -.507E-04 -.884E-03 0.208E-02 -.178E+02 -.335E+02 -.279E+02 0.396E+02 0.117E+02 0.409E+02 -.218E+02 0.218E+02 -.130E+02 0.507E-04 -.884E-03 -.208E-02 0.346E+02 -.469E-05 -.528E+02 -.630E+02 0.568E-08 0.298E+02 0.284E+02 -.331E-11 0.229E+02 -.109E-02 0.152E-07 0.194E-02 -.346E+02 0.469E-05 0.528E+02 0.630E+02 -.568E-08 -.298E+02 -.284E+02 0.331E-11 -.229E+02 0.109E-02 -.151E-07 -.194E-02 -.738E+02 -.262E-06 -.344E+02 0.817E+02 0.540E-06 0.357E+02 -.789E+01 0.173E-12 -.120E+01 -.503E-03 -.565E-08 -.499E-03 0.738E+02 0.262E-06 0.344E+02 -.817E+02 -.540E-06 -.357E+02 0.789E+01 -.173E-12 0.120E+01 0.503E-03 0.565E-08 0.499E-03 0.288E+02 -.260E-06 -.950E+02 -.326E+02 0.432E-06 0.103E+03 0.377E+01 0.110E-11 -.758E+01 -.278E-05 -.132E-07 -.438E-03 -.288E+02 0.260E-06 0.950E+02 0.326E+02 -.432E-06 -.103E+03 -.377E+01 -.110E-11 0.758E+01 0.278E-05 0.132E-07 0.438E-03 -.535E+02 -.106E-05 -.390E+02 0.602E+02 -.181E-06 0.419E+02 -.678E+01 0.412E-12 -.285E+01 0.717E-04 0.497E-08 -.973E-04 0.535E+02 0.106E-05 0.390E+02 -.602E+02 0.181E-06 -.419E+02 0.678E+01 -.412E-12 0.285E+01 -.717E-04 -.497E-08 0.973E-04 0.483E+02 -.256E-06 -.892E+02 -.535E+02 0.578E-07 0.959E+02 0.523E+01 0.958E-12 -.662E+01 0.212E-03 0.346E-09 -.388E-03 -.483E+02 0.256E-06 0.892E+02 0.535E+02 -.578E-07 -.959E+02 -.523E+01 -.958E-12 0.662E+01 -.212E-03 -.346E-09 0.388E-03 -.350E+02 0.279E+02 -.494E+02 0.393E+02 -.298E+02 0.547E+02 -.432E+01 0.195E+01 -.524E+01 -.449E-03 -.987E-04 0.251E-03 0.350E+02 0.279E+02 0.494E+02 -.393E+02 -.298E+02 -.547E+02 0.432E+01 0.195E+01 0.524E+01 0.449E-03 -.987E-04 -.251E-03 0.350E+02 -.279E+02 0.494E+02 -.393E+02 0.298E+02 -.547E+02 0.432E+01 -.195E+01 0.524E+01 0.449E-03 0.987E-04 -.251E-03 -.350E+02 -.279E+02 -.494E+02 0.393E+02 0.298E+02 0.547E+02 -.432E+01 -.195E+01 -.524E+01 -.449E-03 0.987E-04 0.251E-03 0.419E+02 0.648E+02 0.198E+02 -.461E+02 -.709E+02 -.217E+02 0.421E+01 0.608E+01 0.193E+01 -.702E-03 0.243E-03 0.436E-04 -.419E+02 0.648E+02 -.198E+02 0.461E+02 -.709E+02 0.217E+02 -.421E+01 0.608E+01 -.193E+01 0.702E-03 0.243E-03 -.435E-04 -.419E+02 -.648E+02 -.198E+02 0.461E+02 0.709E+02 0.217E+02 -.421E+01 -.608E+01 -.193E+01 0.702E-03 -.243E-03 -.436E-04 0.419E+02 -.648E+02 0.198E+02 -.461E+02 0.709E+02 -.217E+02 0.421E+01 -.608E+01 0.193E+01 -.702E-03 -.243E-03 0.435E-04 -.625E+02 -.183E+02 0.471E+02 0.695E+02 0.179E+02 -.508E+02 -.695E+01 0.422E+00 0.366E+01 -.252E-03 -.831E-03 -.144E-03 0.625E+02 -.183E+02 -.471E+02 -.695E+02 0.179E+02 0.508E+02 0.695E+01 0.422E+00 -.366E+01 0.252E-03 -.831E-03 0.144E-03 0.625E+02 0.183E+02 -.471E+02 -.695E+02 -.179E+02 0.508E+02 0.695E+01 -.422E+00 -.366E+01 0.252E-03 0.831E-03 0.144E-03 -.625E+02 0.183E+02 0.471E+02 0.695E+02 -.179E+02 -.508E+02 -.695E+01 -.422E+00 0.366E+01 -.252E-03 0.831E-03 -.144E-03 -.201E+02 -.455E+02 -.242E+02 0.215E+02 0.490E+02 0.310E+02 -.138E+01 -.352E+01 -.688E+01 -.137E-03 -.613E-03 0.288E-03 0.201E+02 -.455E+02 0.242E+02 -.215E+02 0.490E+02 -.310E+02 0.138E+01 -.352E+01 0.688E+01 0.137E-03 -.613E-03 -.288E-03 0.201E+02 0.455E+02 0.242E+02 -.215E+02 -.490E+02 -.310E+02 0.138E+01 0.352E+01 0.688E+01 0.137E-03 0.613E-03 -.288E-03 -.201E+02 0.455E+02 -.242E+02 0.215E+02 -.490E+02 0.310E+02 -.138E+01 0.352E+01 -.688E+01 -.137E-03 0.613E-03 0.288E-03 -.527E+02 0.279E+02 0.657E+02 0.584E+02 -.286E+02 -.719E+02 -.564E+01 0.652E+00 0.619E+01 0.261E-03 0.288E-03 0.501E-03 0.527E+02 0.279E+02 -.657E+02 -.584E+02 -.286E+02 0.719E+02 0.564E+01 0.652E+00 -.619E+01 -.261E-03 0.288E-03 -.501E-03 0.527E+02 -.279E+02 -.657E+02 -.584E+02 0.286E+02 0.719E+02 0.564E+01 -.652E+00 -.619E+01 -.261E-03 -.288E-03 -.501E-03 -.527E+02 -.279E+02 0.657E+02 0.584E+02 0.286E+02 -.719E+02 -.564E+01 -.652E+00 0.619E+01 0.261E-03 -.288E-03 0.501E-03 -.301E+02 0.493E+02 -.230E+02 0.328E+02 -.532E+02 0.294E+02 -.262E+01 0.392E+01 -.638E+01 0.283E-04 0.614E-03 0.642E-03 0.301E+02 0.493E+02 0.230E+02 -.328E+02 -.532E+02 -.294E+02 0.262E+01 0.392E+01 0.638E+01 -.283E-04 0.614E-03 -.642E-03 0.301E+02 -.493E+02 0.230E+02 -.328E+02 0.532E+02 -.294E+02 0.262E+01 -.392E+01 0.638E+01 -.283E-04 -.614E-03 -.642E-03 -.301E+02 -.493E+02 -.230E+02 0.328E+02 0.532E+02 0.294E+02 -.262E+01 -.392E+01 -.638E+01 0.283E-04 -.614E-03 0.642E-03 -.223E+01 0.803E+02 -.250E+01 0.288E+01 -.880E+02 0.185E+01 -.674E+00 0.769E+01 0.644E+00 -.162E-03 0.127E-03 -.175E-03 0.223E+01 0.803E+02 0.250E+01 -.288E+01 -.880E+02 -.185E+01 0.674E+00 0.769E+01 -.644E+00 0.162E-03 0.127E-03 0.175E-03 0.223E+01 -.803E+02 0.250E+01 -.288E+01 0.880E+02 -.185E+01 0.674E+00 -.769E+01 -.644E+00 0.162E-03 -.127E-03 0.175E-03 -.223E+01 -.803E+02 -.250E+01 0.288E+01 0.880E+02 0.185E+01 -.674E+00 -.769E+01 0.644E+00 -.162E-03 -.127E-03 -.175E-03 0.464E+02 -.116E+02 0.215E+02 -.532E+02 0.135E+02 -.253E+02 0.678E+01 -.187E+01 0.380E+01 -.273E-03 -.762E-04 -.312E-03 -.464E+02 -.116E+02 -.215E+02 0.532E+02 0.135E+02 0.253E+02 -.678E+01 -.187E+01 -.380E+01 0.273E-03 -.762E-04 0.312E-03 -.464E+02 0.116E+02 -.215E+02 0.532E+02 -.135E+02 0.253E+02 -.678E+01 0.187E+01 -.380E+01 0.273E-03 0.762E-04 0.312E-03 0.464E+02 0.116E+02 0.215E+02 -.532E+02 -.135E+02 -.253E+02 0.678E+01 0.187E+01 0.380E+01 -.273E-03 0.762E-04 -.312E-03 -.595E+02 -.147E-07 0.154E+02 0.666E+02 0.166E-06 -.178E+02 -.709E+01 -.355E-12 0.245E+01 0.319E-03 0.340E-08 0.531E-04 0.595E+02 0.147E-07 -.154E+02 -.666E+02 -.166E-06 0.178E+02 0.709E+01 0.355E-12 -.245E+01 -.319E-03 -.340E-08 -.531E-04 0.132E+02 -.101E-06 -.801E+02 -.137E+02 -.121E-07 0.882E+02 0.412E+00 0.118E-11 -.814E+01 0.123E-03 0.308E-08 -.175E-03 -.132E+02 0.101E-06 0.801E+02 0.137E+02 0.121E-07 -.882E+02 -.412E+00 -.118E-11 0.814E+01 -.123E-03 -.308E-08 0.175E-03 ----------------------------------------------------------------------------------------------- -.133E-09 -.166E-09 0.311E-09 0.176E-12 0.195E-12 0.000E+00 0.178E-13 0.167E-13 -.213E-13 0.301E-11 0.113E-10 -.508E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44871 -0.00000 3.87267 -0.004159 0.000000 -0.002471 5.52732 -0.00000 5.47553 0.004159 -0.000000 0.002471 2.91950 -0.00000 8.84929 0.003588 -0.000000 0.006379 16.05653 -0.00000 0.49890 -0.003588 0.000000 -0.006379 23.01306 4.92322 7.78342 -0.000876 0.000080 0.001110 15.86738 4.92322 1.33816 0.000876 0.000080 -0.001110 5.91518 3.07807 1.45146 0.000876 -0.000080 -0.001110 13.06086 3.07807 7.89673 -0.000876 -0.000080 0.001110 9.48802 -0.00000 4.67410 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.51192 4.00065 4.73075 0.000000 -0.000000 0.000000 14.46412 4.00065 4.61744 0.000000 -0.000000 0.000000 19.70827 4.01083 2.14056 0.011151 0.020353 -0.003744 19.17217 4.01083 6.98102 -0.011151 0.020353 0.003744 9.21996 3.99047 7.09433 -0.011151 -0.020353 0.003744 9.75607 3.99047 2.25387 0.011151 -0.020353 -0.003744 21.33964 5.26315 4.70502 0.000762 0.004952 -0.003921 17.54080 5.26315 4.41656 -0.000762 0.004952 0.003921 7.58859 2.73814 4.52986 -0.000762 -0.004952 0.003921 11.38744 2.73814 4.81833 0.000762 -0.004952 -0.003921 17.04685 2.75108 9.26146 -0.014556 -0.015138 0.001908 21.83358 2.75108 -0.13988 0.014556 -0.015138 -0.001908 11.88138 5.25022 -0.02657 0.014556 0.015138 -0.001908 7.09465 5.25022 9.37476 -0.014556 0.015138 0.001908 3.91592 -0.00000 2.53696 -0.004742 -0.000000 0.004525 15.06011 -0.00000 6.81124 0.004742 0.000000 -0.004525 2.22976 -0.00000 5.74328 0.003155 -0.000000 0.013351 16.74627 -0.00000 3.60491 -0.003155 0.000000 -0.013351 23.44430 6.20826 1.02122 -0.000083 0.000676 -0.000523 15.43614 6.20826 8.10036 0.000083 0.000676 0.000523 5.48393 1.79304 8.21367 0.000083 -0.000676 0.000523 13.49210 1.79304 1.13453 -0.000083 -0.000676 -0.000523 20.44443 3.86500 8.56500 0.011165 -0.001684 0.003782 18.43601 3.86500 0.55658 -0.011165 -0.001684 -0.003782 8.48381 4.13629 0.66988 -0.011165 0.001684 -0.003782 10.49222 4.13629 8.67831 0.011165 0.001684 0.003782 20.93637 4.15501 3.81200 0.001629 -0.008086 -0.006399 17.94407 4.15501 5.30958 -0.001629 -0.008086 0.006399 7.99186 3.84628 5.42289 -0.001629 0.008086 0.006399 10.98417 3.84628 3.92530 0.001629 0.008086 -0.006399 20.75304 5.07916 6.04667 0.004787 -0.000925 0.012333 18.12740 5.07916 3.07491 -0.004787 -0.000925 -0.012333 8.17519 2.92214 3.18822 -0.004787 0.000925 -0.012333 10.80084 2.92214 6.15998 0.004787 0.000925 0.012333 20.89654 6.57520 4.11255 0.011434 -0.005086 0.005004 17.98390 6.57520 5.00903 -0.011434 -0.005086 -0.005004 8.03169 1.42609 5.12233 -0.011434 0.005086 -0.005004 10.94434 1.42609 4.22586 0.011434 0.005086 0.005004 20.38219 1.45193 8.85772 0.012078 0.003960 0.002221 18.49825 1.45193 0.26386 -0.012078 0.003960 -0.002221 8.54605 6.54936 0.37717 -0.012078 -0.003960 -0.002221 10.42998 6.54936 8.97102 0.012078 -0.003960 0.002221 21.29754 2.95270 1.23697 0.010251 -0.001658 0.002830 17.58290 2.95270 7.88461 -0.010251 -0.001658 -0.002830 7.63069 5.04859 7.99792 -0.010251 0.001658 -0.002830 11.34534 5.04859 1.35028 0.010251 0.001658 0.002830 22.82681 5.33477 4.81428 -0.023051 0.005453 -0.003324 16.05362 5.33477 4.30730 0.023051 0.005453 0.003324 6.10142 2.66652 4.42060 0.023051 -0.005453 0.003324 12.87461 2.66652 4.92759 -0.023051 -0.005453 -0.003324 3.39958 2.68770 0.10418 -0.038995 0.005171 0.001234 15.57645 2.68770 9.24401 0.038995 0.005171 -0.001234 25.52865 5.31359 9.13071 0.038995 -0.005171 -0.001234 13.35178 5.31359 -0.00913 -0.038995 -0.005171 0.001234 0.76622 -0.00000 1.92734 -0.010119 -0.000000 0.025430 18.20981 -0.00000 7.42085 0.010119 0.000000 -0.025430 10.01506 -0.00000 6.63641 -0.005792 0.000000 -0.013687 8.96097 -0.00000 2.71178 0.005792 -0.000000 0.013687 3.63723 2.72219 6.09916 -0.000620 0.004136 0.011926 15.33880 2.72219 3.24904 0.000620 0.004136 -0.011926 25.29100 5.27910 3.13573 0.000620 -0.004136 -0.011926 13.58943 5.27910 5.98585 -0.000620 -0.004136 0.011926 20.44078 5.83271 1.46957 -0.007026 -0.012761 0.006928 18.43966 5.83271 7.65201 0.007026 -0.012761 -0.006928 8.48746 2.16859 7.76532 0.007026 0.012761 -0.006928 10.48858 2.16859 1.58288 -0.007026 0.012761 0.006928 19.82029 2.18431 6.22329 0.012797 -0.006246 -0.007461 19.06015 2.18431 2.89829 -0.012797 -0.006246 0.007461 9.10795 5.81698 3.01160 -0.012797 0.006246 0.007461 9.86809 5.81698 6.33659 0.012797 0.006246 -0.007461 3.61297 3.00165 3.18016 -0.005284 -0.005885 -0.000579 15.36306 3.00165 6.16803 0.005284 -0.005885 0.000579 25.31527 4.99964 6.05473 0.005284 0.005885 0.000579 13.56517 4.99964 3.06685 -0.005284 0.005885 -0.000579 12.27894 -0.00000 7.93138 0.005173 0.000000 -0.005250 6.69709 -0.00000 1.41681 -0.005173 -0.000000 0.005250 1.73679 -0.00000 2.09059 -0.023103 -0.000000 0.012543 17.23925 -0.00000 7.25760 0.023103 0.000000 -0.012543 0.34495 -0.00000 2.80345 0.005703 0.000000 -0.021447 18.63108 -0.00000 6.54474 -0.005703 -0.000000 0.021447 10.93032 -0.00000 7.03803 -0.015226 -0.000000 0.009359 8.04571 -0.00000 2.31016 0.015226 0.000000 -0.009359 9.41687 -0.00000 7.40221 0.017926 0.000000 -0.000150 9.55916 -0.00000 1.94598 -0.017926 -0.000000 0.000150 4.24700 2.42203 6.84029 0.010683 0.004552 0.007384 14.72903 2.42203 2.50790 -0.010683 0.004552 -0.007384 24.68123 5.57927 2.39460 -0.010683 -0.004552 -0.007384 14.19920 5.57927 6.72698 0.010683 -0.004552 0.007384 3.10367 1.92108 5.85889 -0.000174 -0.002713 0.004564 15.87237 1.92108 3.48931 0.000174 -0.002713 -0.004564 25.82457 6.08021 3.37600 0.000174 0.002713 -0.004564 13.05587 6.08021 5.74558 -0.000174 0.002713 0.004564 21.32517 5.78244 1.03083 -0.001645 0.003547 0.008162 17.55527 5.78244 8.09075 0.001645 0.003547 -0.008162 7.60307 2.21886 8.20405 0.001645 -0.003547 -0.008162 11.37297 2.21886 1.14414 -0.001645 -0.003547 0.008162 20.63669 6.27286 2.33283 -0.004297 -0.003761 -0.000616 18.24375 6.27286 6.78875 0.004297 -0.003761 0.000616 8.29155 1.72844 6.90205 0.004297 0.003761 0.000616 10.68449 1.72844 2.44614 -0.004297 0.003761 -0.000616 20.49161 2.10533 5.52130 0.006340 0.017541 -0.027283 18.38882 2.10533 3.60028 -0.006340 0.017541 0.027283 8.43662 5.89597 3.71358 -0.006340 -0.017541 0.027283 10.53941 5.89597 5.63461 0.006340 -0.017541 -0.027283 20.16917 1.69413 7.00637 -0.001779 -0.006544 0.006320 18.71126 1.69413 2.11521 0.001779 -0.006544 -0.006320 8.75906 6.30717 2.22851 0.001779 0.006544 -0.006320 10.21697 6.30717 7.11968 -0.001779 0.006544 0.006320 3.69041 2.01929 3.09218 0.003589 -0.002229 0.004545 15.28562 2.01929 6.25601 -0.003589 -0.002229 -0.004545 25.23782 5.98200 6.14270 -0.003589 0.002229 -0.004545 13.64262 5.98200 2.97888 0.003589 0.002229 0.004545 22.67808 3.21985 2.48267 -0.002621 -0.004398 0.003115 16.20236 3.21985 6.63891 0.002621 -0.004398 -0.003115 6.25016 4.78144 6.75222 0.002621 0.004398 -0.003115 12.72588 4.78144 2.59597 -0.002621 0.004398 0.003115 13.22601 -0.00000 7.63534 0.009136 0.000000 -0.009878 5.75002 -0.00000 1.71285 -0.009136 -0.000000 0.009878 12.25613 -0.00000 8.91203 -0.001185 0.000000 -0.001888 6.71990 -0.00000 0.43617 0.001185 -0.000000 0.001888 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7272197361 eV energy without entropy= -689.7272197361 energy(sigma->0) = -689.72721974 d Force = 0.2651614E-04[ 0.105E-04, 0.425E-04] d Energy = 0.2031574E-04 0.620E-05 d Force = 0.7168389E+00[ 0.717E+00, 0.717E+00] d Ewald = 0.9041139E+00-0.187E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.2572248E-03 (-0.2875057E-02) number of electron 560.0000027 magnetization augmentation part 35.0903267 magnetization free energy = -0.677340726505E+03 energy without entropy= -0.677340726505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4382113E-04 (-0.6640339E-04) number of electron 560.0000027 magnetization augmentation part 35.0919132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0933 1.0933 free energy = -0.677340770326E+03 energy without entropy= -0.677340770326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.7439136E-05 (-0.2299454E-05) number of electron 560.0000027 magnetization augmentation part 35.0919132 magnetization free energy = -0.677340762887E+03 energy without entropy= -0.677340762887E+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 -35.4988 2 -35.4988 3 -35.1413 4 -35.1413 5 -35.0398 6 -35.0398 7 -35.0398 8 -35.0398 9 -39.0891 10 -39.1704 11 -39.0315 12 -39.0315 13 -39.0339 14 -39.0339 15 -39.0339 16 -39.0339 17 -95.1218 18 -95.1218 19 -95.1218 20 -95.1218 21 -94.8547 22 -94.8547 23 -94.8547 24 -94.8547 25 -93.8647 26 -93.8647 27 -93.3510 28 -93.3510 29 -93.2203 30 -93.2203 31 -93.2203 32 -93.2203 33 -74.4179 34 -74.4179 35 -74.4179 36 -74.4179 37 -74.6165 38 -74.6165 39 -74.6165 40 -74.6165 41 -74.6099 42 -74.6099 43 -74.6099 44 -74.6099 45 -74.7989 46 -74.7989 47 -74.7989 48 -74.7989 49 -74.6009 50 -74.6009 51 -74.6009 52 -74.6009 53 -74.5074 54 -74.5074 55 -74.5074 56 -74.5074 57 -74.6964 58 -74.6964 59 -74.6964 60 -74.6964 61 -74.1811 62 -74.1811 63 -74.1811 64 -74.1811 65 -75.1795 66 -75.1795 67 -74.8413 68 -74.8413 69 -75.0919 70 -75.0919 71 -75.0919 72 -75.0919 73 -74.8543 74 -74.8543 75 -74.8543 76 -74.8543 77 -75.2896 78 -75.2896 79 -75.2896 80 -75.2896 81 -75.1259 82 -75.1259 83 -75.1259 84 -75.1259 85 -75.0468 86 -75.0468 87 -38.6966 88 -38.6966 89 -39.0803 90 -39.0803 91 -37.9994 92 -37.9994 93 -38.9224 94 -38.9224 95 -38.2519 96 -38.2519 97 -38.2519 98 -38.2519 99 -38.5607 100 -38.5607 101 -38.5607 102 -38.5607 103 -38.2643 104 -38.2642 105 -38.2643 106 -38.2642 107 -38.4885 108 -38.4885 109 -38.4885 110 -38.4885 111 -39.0526 112 -39.0526 113 -39.0526 114 -39.0526 115 -38.7342 116 -38.7342 117 -38.7342 118 -38.7342 119 -38.6226 120 -38.6226 121 -38.6226 122 -38.6226 123 -38.4766 124 -38.4766 125 -38.4766 126 -38.4766 127 -38.5628 128 -38.5628 129 -38.7171 130 -38.7171 E-fermi : -0.2258 XC(G=0): -8.5470 alpha+bet : -7.7349 Fermi energy: -0.2257918206 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2160 2.00000 2 -28.2160 2.00000 3 -27.8755 2.00000 4 -27.8755 2.00000 5 -27.7696 2.00000 6 -27.7695 2.00000 7 -27.7634 2.00000 8 -27.7634 2.00000 9 -23.5500 2.00000 10 -23.5409 2.00000 11 -23.4852 2.00000 12 -23.4820 2.00000 13 -23.2578 2.00000 14 -23.2522 2.00000 15 -23.1970 2.00000 16 -23.1925 2.00000 17 -20.0687 2.00000 18 -20.0448 2.00000 19 -20.0037 2.00000 20 -19.9835 2.00000 21 -19.9150 2.00000 22 -19.8938 2.00000 23 -19.8905 2.00000 24 -19.8874 2.00000 25 -19.8200 2.00000 26 -19.8036 2.00000 27 -19.8022 2.00000 28 -19.7999 2.00000 29 -19.7063 2.00000 30 -19.7029 2.00000 31 -19.6771 2.00000 32 -19.6716 2.00000 33 -19.6647 2.00000 34 -19.6519 2.00000 35 -19.6430 2.00000 36 -19.6398 2.00000 37 -19.4026 2.00000 38 -19.3608 2.00000 39 -19.3475 2.00000 40 -19.3426 2.00000 41 -19.3119 2.00000 42 -19.3111 2.00000 43 -19.2970 2.00000 44 -19.2929 2.00000 45 -19.2749 2.00000 46 -19.2711 2.00000 47 -19.2139 2.00000 48 -19.2085 2.00000 49 -19.1890 2.00000 50 -19.1462 2.00000 51 -19.1048 2.00000 52 -19.0815 2.00000 53 -19.0766 2.00000 54 -19.0680 2.00000 55 -19.0190 2.00000 56 -19.0188 2.00000 57 -19.0158 2.00000 58 -19.0034 2.00000 59 -18.9658 2.00000 60 -18.9442 2.00000 61 -18.9076 2.00000 62 -18.8825 2.00000 63 -13.5202 2.00000 64 -13.5188 2.00000 65 -12.9774 2.00000 66 -12.9711 2.00000 67 -12.9290 2.00000 68 -12.9258 2.00000 69 -12.8373 2.00000 70 -12.8340 2.00000 71 -11.7199 2.00000 72 -11.7199 2.00000 73 -11.7167 2.00000 74 -11.7149 2.00000 75 -11.6895 2.00000 76 -11.6894 2.00000 77 -11.4092 2.00000 78 -11.4058 2.00000 79 -11.3792 2.00000 80 -11.3756 2.00000 81 -11.3692 2.00000 82 -11.3692 2.00000 83 -11.3451 2.00000 84 -11.3385 2.00000 85 -11.3151 2.00000 86 -11.3107 2.00000 87 -11.2856 2.00000 88 -11.2818 2.00000 89 -11.2592 2.00000 90 -11.2556 2.00000 91 -11.2547 2.00000 92 -11.2541 2.00000 93 -11.2429 2.00000 94 -11.2415 2.00000 95 -9.5927 2.00000 96 -9.4223 2.00000 97 -9.3890 2.00000 98 -9.2458 2.00000 99 -9.2189 2.00000 100 -9.0074 2.00000 101 -8.9986 2.00000 102 -8.8463 2.00000 103 -8.1066 2.00000 104 -7.9797 2.00000 105 -7.8938 2.00000 106 -7.8480 2.00000 107 -7.8354 2.00000 108 -7.8145 2.00000 109 -7.7657 2.00000 110 -7.7572 2.00000 111 -7.7278 2.00000 112 -7.6452 2.00000 113 -7.6398 2.00000 114 -7.6195 2.00000 115 -7.5856 2.00000 116 -7.5604 2.00000 117 -7.5437 2.00000 118 -7.5120 2.00000 119 -7.4717 2.00000 120 -7.4646 2.00000 121 -7.4027 2.00000 122 -7.3237 2.00000 123 -7.3175 2.00000 124 -7.1988 2.00000 125 -7.1279 2.00000 126 -7.1149 2.00000 127 -7.0890 2.00000 128 -7.0208 2.00000 129 -6.9127 2.00000 130 -6.8774 2.00000 131 -6.7800 2.00000 132 -6.7698 2.00000 133 -6.7338 2.00000 134 -6.7205 2.00000 135 -6.6753 2.00000 136 -6.6277 2.00000 137 -6.5298 2.00000 138 -6.5142 2.00000 139 -6.5026 2.00000 140 -6.3890 2.00000 141 -6.3758 2.00000 142 -6.3654 2.00000 143 -6.2395 2.00000 144 -6.2317 2.00000 145 -6.0892 2.00000 146 -6.0871 2.00000 147 -5.8981 2.00000 148 -5.8586 2.00000 149 -5.4936 2.00000 150 -5.4591 2.00000 151 -5.3050 2.00000 152 -5.2813 2.00000 153 -5.0921 2.00000 154 -5.0397 2.00000 155 -5.0295 2.00000 156 -4.9779 2.00000 157 -4.9648 2.00000 158 -4.8130 2.00000 159 -4.7147 2.00000 160 -4.6962 2.00000 161 -4.6868 2.00000 162 -4.5766 2.00000 163 -4.5714 2.00000 164 -4.5230 2.00000 165 -4.4713 2.00000 166 -4.4459 2.00000 167 -4.2871 2.00000 168 -4.2723 2.00000 169 -3.9276 2.00000 170 -3.8496 2.00000 171 -3.8239 2.00000 172 -3.7814 2.00000 173 -3.7542 2.00000 174 -3.7289 2.00000 175 -3.6469 2.00000 176 -3.6158 2.00000 177 -3.5994 2.00000 178 -3.5801 2.00000 179 -3.5382 2.00000 180 -3.4875 2.00000 181 -3.3999 2.00000 182 -3.3991 2.00000 183 -3.3964 2.00000 184 -3.3712 2.00000 185 -3.3281 2.00000 186 -3.3149 2.00000 187 -3.2890 2.00000 188 -3.2582 2.00000 189 -3.2575 2.00000 190 -3.2337 2.00000 191 -3.1727 2.00000 192 -3.1273 2.00000 193 -3.1037 2.00000 194 -3.0822 2.00000 195 -3.0507 2.00000 196 -2.9764 2.00000 197 -2.9760 2.00000 198 -2.9553 2.00000 199 -2.9434 2.00000 200 -2.8900 2.00000 201 -2.8739 2.00000 202 -2.7994 2.00000 203 -2.7411 2.00000 204 -2.7311 2.00000 205 -2.7198 2.00000 206 -2.6932 2.00000 207 -2.6728 2.00000 208 -2.6540 2.00000 209 -2.5451 2.00000 210 -2.5294 2.00000 211 -2.4335 2.00000 212 -2.4027 2.00000 213 -2.3893 2.00000 214 -2.3860 2.00000 215 -2.3132 2.00000 216 -2.3120 2.00000 217 -2.2960 2.00000 218 -2.2380 2.00000 219 -2.2131 2.00000 220 -2.1414 2.00000 221 -2.0786 2.00000 222 -2.0760 2.00000 223 -2.0552 2.00000 224 -1.9352 2.00000 225 -1.9309 2.00000 226 -1.9175 2.00000 227 -1.9061 2.00000 228 -1.8849 2.00000 229 -1.6909 2.00000 230 -1.6868 2.00000 231 -1.6697 2.00000 232 -1.6589 2.00000 233 -1.6239 2.00000 234 -1.6200 2.00000 235 -1.5416 2.00000 236 -1.5128 2.00000 237 -1.4197 2.00000 238 -1.4191 2.00000 239 -1.3959 2.00000 240 -1.3419 2.00000 241 -1.3102 2.00000 242 -1.3099 2.00000 243 -1.3040 2.00000 244 -1.2986 2.00000 245 -1.2749 2.00000 246 -1.2283 2.00000 247 -1.2220 2.00000 248 -1.2018 2.00000 249 -1.1970 2.00000 250 -1.1657 2.00000 251 -1.1416 2.00000 252 -1.1135 2.00000 253 -1.1050 2.00000 254 -1.0774 2.00000 255 -1.0762 2.00000 256 -1.0629 2.00000 257 -1.0402 2.00000 258 -1.0337 2.00000 259 -1.0275 2.00000 260 -1.0156 2.00000 261 -0.9889 2.00000 262 -0.9809 2.00000 263 -0.9735 2.00000 264 -0.9713 2.00000 265 -0.9696 2.00000 266 -0.9588 2.00000 267 -0.9020 2.00000 268 -0.8879 2.00000 269 -0.8689 2.00000 270 -0.8542 2.00000 271 -0.8097 2.00000 272 -0.8059 2.00000 273 -0.8038 2.00000 274 -0.7851 2.00000 275 -0.7106 2.00000 276 -0.7074 2.00000 277 -0.7004 2.00000 278 -0.6891 2.00000 279 -0.4878 2.00000 280 -0.4782 2.00000 281 4.4768 0.00000 282 5.6181 0.00000 283 5.7924 0.00000 284 6.1154 0.00000 285 6.2207 0.00000 286 6.3818 0.00000 287 6.4516 0.00000 288 6.4999 0.00000 289 6.6376 0.00000 290 6.7411 0.00000 291 6.8343 0.00000 292 6.9331 0.00000 293 6.9824 0.00000 294 7.0224 0.00000 295 7.1625 0.00000 296 7.1657 0.00000 297 7.1685 0.00000 298 7.2665 0.00000 299 7.3759 0.00000 300 7.4746 0.00000 301 7.4982 0.00000 302 7.5178 0.00000 303 7.5807 0.00000 304 7.5915 0.00000 305 7.6003 0.00000 306 7.6068 0.00000 307 7.6356 0.00000 308 7.7393 0.00000 309 7.7527 0.00000 310 7.8005 0.00000 311 7.8270 0.00000 312 7.8408 0.00000 313 7.8735 0.00000 314 7.9524 0.00000 315 7.9582 0.00000 316 7.9684 0.00000 317 7.9953 0.00000 318 8.0001 0.00000 319 8.0317 0.00000 320 8.0657 0.00000 321 8.0879 0.00000 322 8.1045 0.00000 323 8.1497 0.00000 324 8.2255 0.00000 325 8.2641 0.00000 326 8.2709 0.00000 327 8.2809 0.00000 328 8.3215 0.00000 329 8.3833 0.00000 330 8.4261 0.00000 331 8.4595 0.00000 332 8.4952 0.00000 333 8.5196 0.00000 334 8.5286 0.00000 335 8.5300 0.00000 336 8.5684 0.00000 337 8.6084 0.00000 338 8.6178 0.00000 339 8.7062 0.00000 340 8.7208 0.00000 341 8.7469 0.00000 342 8.7589 0.00000 343 8.7851 0.00000 344 8.8008 0.00000 345 8.8070 0.00000 346 8.8621 0.00000 347 8.8960 0.00000 348 8.9383 0.00000 349 8.9520 0.00000 350 9.0377 0.00000 351 9.0443 0.00000 352 9.0678 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2160 2.00000 2 -28.2160 2.00000 3 -27.8755 2.00000 4 -27.8755 2.00000 5 -27.7696 2.00000 6 -27.7696 2.00000 7 -27.7634 2.00000 8 -27.7634 2.00000 9 -23.5493 2.00000 10 -23.5417 2.00000 11 -23.4860 2.00000 12 -23.4812 2.00000 13 -23.2583 2.00000 14 -23.2517 2.00000 15 -23.1965 2.00000 16 -23.1929 2.00000 17 -20.0686 2.00000 18 -20.0443 2.00000 19 -20.0039 2.00000 20 -19.9847 2.00000 21 -19.9102 2.00000 22 -19.8978 2.00000 23 -19.8914 2.00000 24 -19.8857 2.00000 25 -19.8210 2.00000 26 -19.8048 2.00000 27 -19.8013 2.00000 28 -19.8000 2.00000 29 -19.7048 2.00000 30 -19.7042 2.00000 31 -19.6807 2.00000 32 -19.6687 2.00000 33 -19.6620 2.00000 34 -19.6513 2.00000 35 -19.6473 2.00000 36 -19.6377 2.00000 37 -19.4002 2.00000 38 -19.3628 2.00000 39 -19.3476 2.00000 40 -19.3445 2.00000 41 -19.3163 2.00000 42 -19.3068 2.00000 43 -19.2960 2.00000 44 -19.2944 2.00000 45 -19.2750 2.00000 46 -19.2687 2.00000 47 -19.2203 2.00000 48 -19.2051 2.00000 49 -19.1812 2.00000 50 -19.1518 2.00000 51 -19.1035 2.00000 52 -19.0817 2.00000 53 -19.0763 2.00000 54 -19.0691 2.00000 55 -19.0197 2.00000 56 -19.0183 2.00000 57 -19.0160 2.00000 58 -19.0027 2.00000 59 -18.9659 2.00000 60 -18.9441 2.00000 61 -18.9076 2.00000 62 -18.8827 2.00000 63 -13.5195 2.00000 64 -13.5194 2.00000 65 -12.9746 2.00000 66 -12.9741 2.00000 67 -12.9276 2.00000 68 -12.9272 2.00000 69 -12.8357 2.00000 70 -12.8353 2.00000 71 -11.7202 2.00000 72 -11.7198 2.00000 73 -11.7161 2.00000 74 -11.7155 2.00000 75 -11.6895 2.00000 76 -11.6894 2.00000 77 -11.4077 2.00000 78 -11.4075 2.00000 79 -11.3787 2.00000 80 -11.3784 2.00000 81 -11.3682 2.00000 82 -11.3678 2.00000 83 -11.3422 2.00000 84 -11.3422 2.00000 85 -11.3126 2.00000 86 -11.3126 2.00000 87 -11.2836 2.00000 88 -11.2836 2.00000 89 -11.2578 2.00000 90 -11.2575 2.00000 91 -11.2544 2.00000 92 -11.2542 2.00000 93 -11.2422 2.00000 94 -11.2422 2.00000 95 -9.5800 2.00000 96 -9.4571 2.00000 97 -9.3731 2.00000 98 -9.2571 2.00000 99 -9.1771 2.00000 100 -9.0618 2.00000 101 -8.9625 2.00000 102 -8.8544 2.00000 103 -8.0978 2.00000 104 -7.9811 2.00000 105 -7.9321 2.00000 106 -7.8351 2.00000 107 -7.8191 2.00000 108 -7.8086 2.00000 109 -7.7645 2.00000 110 -7.7637 2.00000 111 -7.7012 2.00000 112 -7.6990 2.00000 113 -7.5958 2.00000 114 -7.5925 2.00000 115 -7.5852 2.00000 116 -7.5780 2.00000 117 -7.5375 2.00000 118 -7.5320 2.00000 119 -7.4717 2.00000 120 -7.4636 2.00000 121 -7.3906 2.00000 122 -7.3399 2.00000 123 -7.2753 2.00000 124 -7.2133 2.00000 125 -7.1612 2.00000 126 -7.1215 2.00000 127 -7.0921 2.00000 128 -7.0787 2.00000 129 -6.8611 2.00000 130 -6.8474 2.00000 131 -6.8120 2.00000 132 -6.7686 2.00000 133 -6.7235 2.00000 134 -6.6791 2.00000 135 -6.6780 2.00000 136 -6.6276 2.00000 137 -6.5675 2.00000 138 -6.5326 2.00000 139 -6.4801 2.00000 140 -6.3924 2.00000 141 -6.3749 2.00000 142 -6.3669 2.00000 143 -6.2355 2.00000 144 -6.2334 2.00000 145 -6.0958 2.00000 146 -6.0783 2.00000 147 -5.8898 2.00000 148 -5.8673 2.00000 149 -5.4826 2.00000 150 -5.4672 2.00000 151 -5.3240 2.00000 152 -5.2777 2.00000 153 -5.0720 2.00000 154 -5.0555 2.00000 155 -5.0292 2.00000 156 -4.9765 2.00000 157 -4.9015 2.00000 158 -4.8688 2.00000 159 -4.7178 2.00000 160 -4.7136 2.00000 161 -4.6206 2.00000 162 -4.5975 2.00000 163 -4.5613 2.00000 164 -4.5426 2.00000 165 -4.4715 2.00000 166 -4.4623 2.00000 167 -4.2949 2.00000 168 -4.2688 2.00000 169 -3.9379 2.00000 170 -3.8648 2.00000 171 -3.8027 2.00000 172 -3.7799 2.00000 173 -3.7508 2.00000 174 -3.7193 2.00000 175 -3.6683 2.00000 176 -3.6450 2.00000 177 -3.5792 2.00000 178 -3.5710 2.00000 179 -3.5358 2.00000 180 -3.5110 2.00000 181 -3.4042 2.00000 182 -3.3958 2.00000 183 -3.3756 2.00000 184 -3.3575 2.00000 185 -3.3126 2.00000 186 -3.3091 2.00000 187 -3.2946 2.00000 188 -3.2853 2.00000 189 -3.2462 2.00000 190 -3.2304 2.00000 191 -3.1823 2.00000 192 -3.1041 2.00000 193 -3.0982 2.00000 194 -3.0689 2.00000 195 -3.0488 2.00000 196 -3.0207 2.00000 197 -3.0097 2.00000 198 -2.9711 2.00000 199 -2.9216 2.00000 200 -2.8685 2.00000 201 -2.8340 2.00000 202 -2.8207 2.00000 203 -2.7280 2.00000 204 -2.7275 2.00000 205 -2.7101 2.00000 206 -2.6989 2.00000 207 -2.6730 2.00000 208 -2.6587 2.00000 209 -2.5549 2.00000 210 -2.5230 2.00000 211 -2.4258 2.00000 212 -2.4230 2.00000 213 -2.3695 2.00000 214 -2.3643 2.00000 215 -2.3241 2.00000 216 -2.3086 2.00000 217 -2.3002 2.00000 218 -2.2671 2.00000 219 -2.2239 2.00000 220 -2.1203 2.00000 221 -2.0950 2.00000 222 -2.0647 2.00000 223 -2.0448 2.00000 224 -1.9402 2.00000 225 -1.9366 2.00000 226 -1.9175 2.00000 227 -1.9080 2.00000 228 -1.8940 2.00000 229 -1.6901 2.00000 230 -1.6875 2.00000 231 -1.6587 2.00000 232 -1.6493 2.00000 233 -1.6392 2.00000 234 -1.5910 2.00000 235 -1.5323 2.00000 236 -1.5323 2.00000 237 -1.4348 2.00000 238 -1.4143 2.00000 239 -1.3949 2.00000 240 -1.3372 2.00000 241 -1.3341 2.00000 242 -1.3088 2.00000 243 -1.2859 2.00000 244 -1.2811 2.00000 245 -1.2720 2.00000 246 -1.2425 2.00000 247 -1.2288 2.00000 248 -1.2162 2.00000 249 -1.1857 2.00000 250 -1.1571 2.00000 251 -1.1452 2.00000 252 -1.1197 2.00000 253 -1.1096 2.00000 254 -1.1078 2.00000 255 -1.0676 2.00000 256 -1.0652 2.00000 257 -1.0509 2.00000 258 -1.0261 2.00000 259 -1.0226 2.00000 260 -1.0004 2.00000 261 -1.0002 2.00000 262 -0.9771 2.00000 263 -0.9629 2.00000 264 -0.9613 2.00000 265 -0.9417 2.00000 266 -0.9256 2.00000 267 -0.9185 2.00000 268 -0.9086 2.00000 269 -0.8759 2.00000 270 -0.8659 2.00000 271 -0.8410 2.00000 272 -0.8078 2.00000 273 -0.8049 2.00000 274 -0.7796 2.00000 275 -0.7253 2.00000 276 -0.7055 2.00000 277 -0.6950 2.00000 278 -0.6558 2.00000 279 -0.4966 2.00000 280 -0.4862 2.00000 281 4.8305 0.00000 282 4.9896 0.00000 283 5.9065 0.00000 284 5.9836 0.00000 285 6.2682 0.00000 286 6.4419 0.00000 287 6.4623 0.00000 288 6.5396 0.00000 289 6.6984 0.00000 290 6.7993 0.00000 291 6.9421 0.00000 292 7.0181 0.00000 293 7.0770 0.00000 294 7.0854 0.00000 295 7.0916 0.00000 296 7.2018 0.00000 297 7.2298 0.00000 298 7.3381 0.00000 299 7.3575 0.00000 300 7.3675 0.00000 301 7.4350 0.00000 302 7.4448 0.00000 303 7.5392 0.00000 304 7.5880 0.00000 305 7.6141 0.00000 306 7.6590 0.00000 307 7.6923 0.00000 308 7.7051 0.00000 309 7.7146 0.00000 310 7.7655 0.00000 311 7.7762 0.00000 312 7.8191 0.00000 313 7.8514 0.00000 314 7.8698 0.00000 315 7.9062 0.00000 316 7.9439 0.00000 317 7.9663 0.00000 318 8.0183 0.00000 319 8.0385 0.00000 320 8.0702 0.00000 321 8.1051 0.00000 322 8.1627 0.00000 323 8.1632 0.00000 324 8.2140 0.00000 325 8.2669 0.00000 326 8.2761 0.00000 327 8.3052 0.00000 328 8.3104 0.00000 329 8.3770 0.00000 330 8.3802 0.00000 331 8.3920 0.00000 332 8.4410 0.00000 333 8.4752 0.00000 334 8.5128 0.00000 335 8.5651 0.00000 336 8.5975 0.00000 337 8.6023 0.00000 338 8.6465 0.00000 339 8.6956 0.00000 340 8.7429 0.00000 341 8.7613 0.00000 342 8.7643 0.00000 343 8.7870 0.00000 344 8.8053 0.00000 345 8.8150 0.00000 346 8.8631 0.00000 347 8.9259 0.00000 348 8.9705 0.00000 349 8.9728 0.00000 350 9.0054 0.00000 351 9.0257 0.00000 352 9.0541 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2160 2.00000 2 -28.2160 2.00000 3 -27.8755 2.00000 4 -27.8755 2.00000 5 -27.7696 2.00000 6 -27.7695 2.00000 7 -27.7634 2.00000 8 -27.7634 2.00000 9 -23.5485 2.00000 10 -23.5424 2.00000 11 -23.4868 2.00000 12 -23.4804 2.00000 13 -23.2587 2.00000 14 -23.2513 2.00000 15 -23.1961 2.00000 16 -23.1934 2.00000 17 -20.0689 2.00000 18 -20.0445 2.00000 19 -20.0035 2.00000 20 -19.9837 2.00000 21 -19.9042 2.00000 22 -19.8982 2.00000 23 -19.8971 2.00000 24 -19.8868 2.00000 25 -19.8226 2.00000 26 -19.8040 2.00000 27 -19.8005 2.00000 28 -19.8004 2.00000 29 -19.7057 2.00000 30 -19.7029 2.00000 31 -19.6830 2.00000 32 -19.6628 2.00000 33 -19.6626 2.00000 34 -19.6551 2.00000 35 -19.6480 2.00000 36 -19.6360 2.00000 37 -19.3977 2.00000 38 -19.3645 2.00000 39 -19.3479 2.00000 40 -19.3460 2.00000 41 -19.3212 2.00000 42 -19.3024 2.00000 43 -19.2983 2.00000 44 -19.2922 2.00000 45 -19.2753 2.00000 46 -19.2671 2.00000 47 -19.2259 2.00000 48 -19.1971 2.00000 49 -19.1768 2.00000 50 -19.1582 2.00000 51 -19.1047 2.00000 52 -19.0817 2.00000 53 -19.0758 2.00000 54 -19.0686 2.00000 55 -19.0202 2.00000 56 -19.0182 2.00000 57 -19.0162 2.00000 58 -19.0019 2.00000 59 -18.9659 2.00000 60 -18.9439 2.00000 61 -18.9077 2.00000 62 -18.8829 2.00000 63 -13.5201 2.00000 64 -13.5188 2.00000 65 -12.9772 2.00000 66 -12.9714 2.00000 67 -12.9285 2.00000 68 -12.9260 2.00000 69 -12.8376 2.00000 70 -12.8336 2.00000 71 -11.7204 2.00000 72 -11.7196 2.00000 73 -11.7160 2.00000 74 -11.7156 2.00000 75 -11.6896 2.00000 76 -11.6893 2.00000 77 -11.4090 2.00000 78 -11.4060 2.00000 79 -11.3788 2.00000 80 -11.3764 2.00000 81 -11.3700 2.00000 82 -11.3686 2.00000 83 -11.3456 2.00000 84 -11.3380 2.00000 85 -11.3147 2.00000 86 -11.3115 2.00000 87 -11.2858 2.00000 88 -11.2816 2.00000 89 -11.2595 2.00000 90 -11.2550 2.00000 91 -11.2548 2.00000 92 -11.2543 2.00000 93 -11.2430 2.00000 94 -11.2416 2.00000 95 -9.5927 2.00000 96 -9.4164 2.00000 97 -9.3801 2.00000 98 -9.2339 2.00000 99 -9.2218 2.00000 100 -9.0413 2.00000 101 -9.0295 2.00000 102 -8.8018 2.00000 103 -8.0998 2.00000 104 -7.9872 2.00000 105 -7.9102 2.00000 106 -7.8616 2.00000 107 -7.8266 2.00000 108 -7.8066 2.00000 109 -7.7773 2.00000 110 -7.7623 2.00000 111 -7.7231 2.00000 112 -7.6261 2.00000 113 -7.6107 2.00000 114 -7.6103 2.00000 115 -7.5883 2.00000 116 -7.5650 2.00000 117 -7.5374 2.00000 118 -7.5204 2.00000 119 -7.4684 2.00000 120 -7.4469 2.00000 121 -7.3874 2.00000 122 -7.3674 2.00000 123 -7.3231 2.00000 124 -7.2182 2.00000 125 -7.1182 2.00000 126 -7.1176 2.00000 127 -7.0939 2.00000 128 -7.0287 2.00000 129 -6.9487 2.00000 130 -6.8865 2.00000 131 -6.7443 2.00000 132 -6.7427 2.00000 133 -6.7340 2.00000 134 -6.6897 2.00000 135 -6.6507 2.00000 136 -6.6451 2.00000 137 -6.5748 2.00000 138 -6.5420 2.00000 139 -6.4856 2.00000 140 -6.3833 2.00000 141 -6.3753 2.00000 142 -6.3601 2.00000 143 -6.2437 2.00000 144 -6.2281 2.00000 145 -6.1054 2.00000 146 -6.0665 2.00000 147 -5.8818 2.00000 148 -5.8762 2.00000 149 -5.5156 2.00000 150 -5.4167 2.00000 151 -5.3438 2.00000 152 -5.2745 2.00000 153 -5.0900 2.00000 154 -5.0652 2.00000 155 -4.9871 2.00000 156 -4.9828 2.00000 157 -4.9263 2.00000 158 -4.8222 2.00000 159 -4.7606 2.00000 160 -4.7075 2.00000 161 -4.6323 2.00000 162 -4.5855 2.00000 163 -4.5700 2.00000 164 -4.5121 2.00000 165 -4.4833 2.00000 166 -4.4704 2.00000 167 -4.2997 2.00000 168 -4.2661 2.00000 169 -3.9540 2.00000 170 -3.8423 2.00000 171 -3.8243 2.00000 172 -3.7803 2.00000 173 -3.7444 2.00000 174 -3.7345 2.00000 175 -3.6344 2.00000 176 -3.6198 2.00000 177 -3.6130 2.00000 178 -3.5522 2.00000 179 -3.5379 2.00000 180 -3.5231 2.00000 181 -3.4337 2.00000 182 -3.3908 2.00000 183 -3.3752 2.00000 184 -3.3572 2.00000 185 -3.3273 2.00000 186 -3.3025 2.00000 187 -3.2875 2.00000 188 -3.2723 2.00000 189 -3.2390 2.00000 190 -3.2258 2.00000 191 -3.1814 2.00000 192 -3.1383 2.00000 193 -3.1065 2.00000 194 -3.0677 2.00000 195 -3.0303 2.00000 196 -3.0081 2.00000 197 -2.9975 2.00000 198 -2.9494 2.00000 199 -2.9273 2.00000 200 -2.8645 2.00000 201 -2.8460 2.00000 202 -2.7970 2.00000 203 -2.7332 2.00000 204 -2.7279 2.00000 205 -2.7241 2.00000 206 -2.6960 2.00000 207 -2.6914 2.00000 208 -2.6441 2.00000 209 -2.5671 2.00000 210 -2.5150 2.00000 211 -2.4507 2.00000 212 -2.4058 2.00000 213 -2.3568 2.00000 214 -2.3558 2.00000 215 -2.3488 2.00000 216 -2.3084 2.00000 217 -2.3046 2.00000 218 -2.2232 2.00000 219 -2.2033 2.00000 220 -2.1584 2.00000 221 -2.0749 2.00000 222 -2.0692 2.00000 223 -2.0596 2.00000 224 -1.9463 2.00000 225 -1.9437 2.00000 226 -1.9324 2.00000 227 -1.9122 2.00000 228 -1.8864 2.00000 229 -1.6878 2.00000 230 -1.6793 2.00000 231 -1.6548 2.00000 232 -1.6517 2.00000 233 -1.6442 2.00000 234 -1.5892 2.00000 235 -1.5351 2.00000 236 -1.5261 2.00000 237 -1.4297 2.00000 238 -1.4107 2.00000 239 -1.4066 2.00000 240 -1.3618 2.00000 241 -1.3417 2.00000 242 -1.2993 2.00000 243 -1.2946 2.00000 244 -1.2893 2.00000 245 -1.2626 2.00000 246 -1.2586 2.00000 247 -1.2061 2.00000 248 -1.1911 2.00000 249 -1.1827 2.00000 250 -1.1595 2.00000 251 -1.1531 2.00000 252 -1.1179 2.00000 253 -1.1174 2.00000 254 -1.0979 2.00000 255 -1.0631 2.00000 256 -1.0471 2.00000 257 -1.0447 2.00000 258 -1.0364 2.00000 259 -1.0354 2.00000 260 -1.0199 2.00000 261 -1.0053 2.00000 262 -1.0004 2.00000 263 -0.9629 2.00000 264 -0.9457 2.00000 265 -0.9321 2.00000 266 -0.9296 2.00000 267 -0.9225 2.00000 268 -0.8884 2.00000 269 -0.8625 2.00000 270 -0.8567 2.00000 271 -0.8403 2.00000 272 -0.8360 2.00000 273 -0.8049 2.00000 274 -0.7816 2.00000 275 -0.7224 2.00000 276 -0.7125 2.00000 277 -0.6932 2.00000 278 -0.6608 2.00000 279 -0.4935 2.00000 280 -0.4802 2.00000 281 5.0234 0.00000 282 5.1834 0.00000 283 5.2661 0.00000 284 5.7964 0.00000 285 6.3818 0.00000 286 6.4335 0.00000 287 6.6524 0.00000 288 6.7162 0.00000 289 6.8141 0.00000 290 6.8822 0.00000 291 6.9119 0.00000 292 6.9554 0.00000 293 7.0779 0.00000 294 7.1613 0.00000 295 7.1736 0.00000 296 7.1895 0.00000 297 7.2152 0.00000 298 7.2455 0.00000 299 7.2899 0.00000 300 7.3355 0.00000 301 7.4012 0.00000 302 7.5461 0.00000 303 7.5510 0.00000 304 7.6028 0.00000 305 7.6376 0.00000 306 7.6665 0.00000 307 7.7053 0.00000 308 7.7213 0.00000 309 7.7293 0.00000 310 7.7387 0.00000 311 7.8109 0.00000 312 7.8207 0.00000 313 7.8288 0.00000 314 7.8765 0.00000 315 7.8812 0.00000 316 7.9302 0.00000 317 7.9410 0.00000 318 7.9535 0.00000 319 7.9542 0.00000 320 8.0569 0.00000 321 8.0784 0.00000 322 8.1214 0.00000 323 8.2206 0.00000 324 8.2402 0.00000 325 8.2530 0.00000 326 8.2881 0.00000 327 8.3012 0.00000 328 8.3062 0.00000 329 8.3969 0.00000 330 8.4409 0.00000 331 8.4426 0.00000 332 8.4848 0.00000 333 8.5002 0.00000 334 8.5445 0.00000 335 8.5551 0.00000 336 8.5576 0.00000 337 8.5883 0.00000 338 8.6002 0.00000 339 8.6548 0.00000 340 8.6593 0.00000 341 8.6994 0.00000 342 8.7097 0.00000 343 8.7404 0.00000 344 8.8361 0.00000 345 8.8458 0.00000 346 8.8559 0.00000 347 8.8590 0.00000 348 8.9140 0.00000 349 8.9352 0.00000 350 9.0050 0.00000 351 9.0076 0.00000 352 9.0397 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2160 2.00000 2 -28.2160 2.00000 3 -27.8755 2.00000 4 -27.8755 2.00000 5 -27.7696 2.00000 6 -27.7695 2.00000 7 -27.7635 2.00000 8 -27.7634 2.00000 9 -23.5497 2.00000 10 -23.5406 2.00000 11 -23.4851 2.00000 12 -23.4819 2.00000 13 -23.2582 2.00000 14 -23.2525 2.00000 15 -23.1971 2.00000 16 -23.1926 2.00000 17 -20.0746 2.00000 18 -20.0405 2.00000 19 -20.0197 2.00000 20 -19.9678 2.00000 21 -19.9101 2.00000 22 -19.8936 2.00000 23 -19.8924 2.00000 24 -19.8861 2.00000 25 -19.8190 2.00000 26 -19.8075 2.00000 27 -19.7994 2.00000 28 -19.7972 2.00000 29 -19.7057 2.00000 30 -19.7027 2.00000 31 -19.6825 2.00000 32 -19.6822 2.00000 33 -19.6628 2.00000 34 -19.6514 2.00000 35 -19.6473 2.00000 36 -19.6265 2.00000 37 -19.3973 2.00000 38 -19.3598 2.00000 39 -19.3490 2.00000 40 -19.3422 2.00000 41 -19.3122 2.00000 42 -19.3113 2.00000 43 -19.2975 2.00000 44 -19.2939 2.00000 45 -19.2737 2.00000 46 -19.2646 2.00000 47 -19.2149 2.00000 48 -19.2058 2.00000 49 -19.1930 2.00000 50 -19.1497 2.00000 51 -19.1024 2.00000 52 -19.0848 2.00000 53 -19.0781 2.00000 54 -19.0688 2.00000 55 -19.0199 2.00000 56 -19.0192 2.00000 57 -19.0191 2.00000 58 -19.0033 2.00000 59 -18.9652 2.00000 60 -18.9435 2.00000 61 -18.9078 2.00000 62 -18.8828 2.00000 63 -13.5221 2.00000 64 -13.5216 2.00000 65 -12.9787 2.00000 66 -12.9730 2.00000 67 -12.9210 2.00000 68 -12.9198 2.00000 69 -12.8379 2.00000 70 -12.8329 2.00000 71 -11.7209 2.00000 72 -11.7202 2.00000 73 -11.7169 2.00000 74 -11.7152 2.00000 75 -11.6919 2.00000 76 -11.6914 2.00000 77 -11.4094 2.00000 78 -11.4061 2.00000 79 -11.3800 2.00000 80 -11.3762 2.00000 81 -11.3691 2.00000 82 -11.3689 2.00000 83 -11.3464 2.00000 84 -11.3391 2.00000 85 -11.3150 2.00000 86 -11.3106 2.00000 87 -11.2859 2.00000 88 -11.2817 2.00000 89 -11.2583 2.00000 90 -11.2557 2.00000 91 -11.2554 2.00000 92 -11.2545 2.00000 93 -11.2432 2.00000 94 -11.2411 2.00000 95 -9.5461 2.00000 96 -9.3573 2.00000 97 -9.3418 2.00000 98 -9.2858 2.00000 99 -9.1660 2.00000 100 -9.0853 2.00000 101 -9.0662 2.00000 102 -8.9075 2.00000 103 -8.0614 2.00000 104 -8.0424 2.00000 105 -7.9752 2.00000 106 -7.8459 2.00000 107 -7.8363 2.00000 108 -7.8211 2.00000 109 -7.7559 2.00000 110 -7.7235 2.00000 111 -7.7126 2.00000 112 -7.6609 2.00000 113 -7.6319 2.00000 114 -7.6171 2.00000 115 -7.6075 2.00000 116 -7.5664 2.00000 117 -7.5252 2.00000 118 -7.5008 2.00000 119 -7.4535 2.00000 120 -7.4419 2.00000 121 -7.4262 2.00000 122 -7.3077 2.00000 123 -7.3056 2.00000 124 -7.2318 2.00000 125 -7.1881 2.00000 126 -7.0927 2.00000 127 -7.0214 2.00000 128 -7.0107 2.00000 129 -6.8663 2.00000 130 -6.8623 2.00000 131 -6.8216 2.00000 132 -6.7765 2.00000 133 -6.6980 2.00000 134 -6.6962 2.00000 135 -6.6738 2.00000 136 -6.6365 2.00000 137 -6.5173 2.00000 138 -6.4916 2.00000 139 -6.4710 2.00000 140 -6.4283 2.00000 141 -6.4153 2.00000 142 -6.3018 2.00000 143 -6.2987 2.00000 144 -6.2672 2.00000 145 -6.0916 2.00000 146 -6.0798 2.00000 147 -5.8922 2.00000 148 -5.8558 2.00000 149 -5.4987 2.00000 150 -5.4345 2.00000 151 -5.2834 2.00000 152 -5.2685 2.00000 153 -5.1216 2.00000 154 -5.0512 2.00000 155 -5.0043 2.00000 156 -4.9756 2.00000 157 -4.9577 2.00000 158 -4.8072 2.00000 159 -4.7169 2.00000 160 -4.6853 2.00000 161 -4.6698 2.00000 162 -4.6305 2.00000 163 -4.5969 2.00000 164 -4.5040 2.00000 165 -4.4510 2.00000 166 -4.4133 2.00000 167 -4.3764 2.00000 168 -4.3498 2.00000 169 -3.9131 2.00000 170 -3.9067 2.00000 171 -3.8607 2.00000 172 -3.7504 2.00000 173 -3.7274 2.00000 174 -3.7045 2.00000 175 -3.6099 2.00000 176 -3.5832 2.00000 177 -3.5287 2.00000 178 -3.4683 2.00000 179 -3.4629 2.00000 180 -3.4488 2.00000 181 -3.4485 2.00000 182 -3.3729 2.00000 183 -3.3498 2.00000 184 -3.3378 2.00000 185 -3.3080 2.00000 186 -3.3078 2.00000 187 -3.2728 2.00000 188 -3.2634 2.00000 189 -3.2555 2.00000 190 -3.2120 2.00000 191 -3.2001 2.00000 192 -3.1829 2.00000 193 -3.1409 2.00000 194 -3.0914 2.00000 195 -3.0770 2.00000 196 -3.0319 2.00000 197 -3.0174 2.00000 198 -2.9995 2.00000 199 -2.9480 2.00000 200 -2.9182 2.00000 201 -2.8706 2.00000 202 -2.7942 2.00000 203 -2.7814 2.00000 204 -2.7721 2.00000 205 -2.7553 2.00000 206 -2.7509 2.00000 207 -2.6872 2.00000 208 -2.6709 2.00000 209 -2.5432 2.00000 210 -2.5274 2.00000 211 -2.4321 2.00000 212 -2.3904 2.00000 213 -2.3865 2.00000 214 -2.3576 2.00000 215 -2.3308 2.00000 216 -2.3171 2.00000 217 -2.2804 2.00000 218 -2.1530 2.00000 219 -2.1474 2.00000 220 -2.1217 2.00000 221 -2.0925 2.00000 222 -2.0698 2.00000 223 -2.0174 2.00000 224 -1.9427 2.00000 225 -1.9211 2.00000 226 -1.9194 2.00000 227 -1.9190 2.00000 228 -1.9129 2.00000 229 -1.6680 2.00000 230 -1.6605 2.00000 231 -1.6512 2.00000 232 -1.6446 2.00000 233 -1.6430 2.00000 234 -1.6089 2.00000 235 -1.5566 2.00000 236 -1.5438 2.00000 237 -1.4467 2.00000 238 -1.4242 2.00000 239 -1.3995 2.00000 240 -1.3378 2.00000 241 -1.3218 2.00000 242 -1.2989 2.00000 243 -1.2938 2.00000 244 -1.2810 2.00000 245 -1.2779 2.00000 246 -1.2416 2.00000 247 -1.2103 2.00000 248 -1.1966 2.00000 249 -1.1947 2.00000 250 -1.1568 2.00000 251 -1.1224 2.00000 252 -1.1127 2.00000 253 -1.1061 2.00000 254 -1.0809 2.00000 255 -1.0784 2.00000 256 -1.0605 2.00000 257 -1.0557 2.00000 258 -1.0547 2.00000 259 -1.0432 2.00000 260 -1.0181 2.00000 261 -1.0016 2.00000 262 -0.9941 2.00000 263 -0.9823 2.00000 264 -0.9672 2.00000 265 -0.9579 2.00000 266 -0.9565 2.00000 267 -0.9108 2.00000 268 -0.8955 2.00000 269 -0.8883 2.00000 270 -0.8642 2.00000 271 -0.8558 2.00000 272 -0.8085 2.00000 273 -0.8070 2.00000 274 -0.7966 2.00000 275 -0.7359 2.00000 276 -0.7042 2.00000 277 -0.7012 2.00000 278 -0.6897 2.00000 279 -0.4919 2.00000 280 -0.4704 2.00000 281 5.0473 0.00000 282 5.2605 0.00000 283 6.0171 0.00000 284 6.0455 0.00000 285 6.1277 0.00000 286 6.2557 0.00000 287 6.4110 0.00000 288 6.5918 0.00000 289 6.5945 0.00000 290 6.6554 0.00000 291 6.8511 0.00000 292 6.8552 0.00000 293 6.8927 0.00000 294 6.9871 0.00000 295 7.1069 0.00000 296 7.1340 0.00000 297 7.1855 0.00000 298 7.1924 0.00000 299 7.2132 0.00000 300 7.3846 0.00000 301 7.4232 0.00000 302 7.4603 0.00000 303 7.5308 0.00000 304 7.5744 0.00000 305 7.6144 0.00000 306 7.6278 0.00000 307 7.6792 0.00000 308 7.7205 0.00000 309 7.7629 0.00000 310 7.8409 0.00000 311 7.8533 0.00000 312 7.8737 0.00000 313 7.8803 0.00000 314 7.9022 0.00000 315 7.9213 0.00000 316 7.9830 0.00000 317 8.0319 0.00000 318 8.0769 0.00000 319 8.0786 0.00000 320 8.1146 0.00000 321 8.1745 0.00000 322 8.1837 0.00000 323 8.2295 0.00000 324 8.2302 0.00000 325 8.3112 0.00000 326 8.3124 0.00000 327 8.3560 0.00000 328 8.3901 0.00000 329 8.3957 0.00000 330 8.4142 0.00000 331 8.4144 0.00000 332 8.5338 0.00000 333 8.5705 0.00000 334 8.5817 0.00000 335 8.6009 0.00000 336 8.6266 0.00000 337 8.6300 0.00000 338 8.6915 0.00000 339 8.7003 0.00000 340 8.7044 0.00000 341 8.7163 0.00000 342 8.7671 0.00000 343 8.7726 0.00000 344 8.7814 0.00000 345 8.8881 0.00000 346 8.8890 0.00000 347 8.9137 0.00000 348 8.9150 0.00000 349 8.9480 0.00000 350 8.9585 0.00000 351 9.0385 0.00000 352 9.0589 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2160 2.00000 2 -28.2160 2.00000 3 -27.8755 2.00000 4 -27.8755 2.00000 5 -27.7695 2.00000 6 -27.7695 2.00000 7 -27.7634 2.00000 8 -27.7634 2.00000 9 -23.5490 2.00000 10 -23.5414 2.00000 11 -23.4859 2.00000 12 -23.4811 2.00000 13 -23.2586 2.00000 14 -23.2521 2.00000 15 -23.1967 2.00000 16 -23.1931 2.00000 17 -20.0742 2.00000 18 -20.0405 2.00000 19 -20.0201 2.00000 20 -19.9679 2.00000 21 -19.9060 2.00000 22 -19.8950 2.00000 23 -19.8917 2.00000 24 -19.8897 2.00000 25 -19.8138 2.00000 26 -19.8082 2.00000 27 -19.8014 2.00000 28 -19.8000 2.00000 29 -19.7046 2.00000 30 -19.7044 2.00000 31 -19.6855 2.00000 32 -19.6791 2.00000 33 -19.6603 2.00000 34 -19.6520 2.00000 35 -19.6496 2.00000 36 -19.6253 2.00000 37 -19.3948 2.00000 38 -19.3622 2.00000 39 -19.3490 2.00000 40 -19.3436 2.00000 41 -19.3165 2.00000 42 -19.3069 2.00000 43 -19.2961 2.00000 44 -19.2956 2.00000 45 -19.2735 2.00000 46 -19.2641 2.00000 47 -19.2204 2.00000 48 -19.2017 2.00000 49 -19.1847 2.00000 50 -19.1559 2.00000 51 -19.1028 2.00000 52 -19.0843 2.00000 53 -19.0787 2.00000 54 -19.0680 2.00000 55 -19.0210 2.00000 56 -19.0194 2.00000 57 -19.0184 2.00000 58 -19.0026 2.00000 59 -18.9652 2.00000 60 -18.9434 2.00000 61 -18.9077 2.00000 62 -18.8830 2.00000 63 -13.5219 2.00000 64 -13.5217 2.00000 65 -12.9761 2.00000 66 -12.9758 2.00000 67 -12.9205 2.00000 68 -12.9202 2.00000 69 -12.8353 2.00000 70 -12.8352 2.00000 71 -11.7208 2.00000 72 -11.7205 2.00000 73 -11.7163 2.00000 74 -11.7157 2.00000 75 -11.6917 2.00000 76 -11.6915 2.00000 77 -11.4079 2.00000 78 -11.4078 2.00000 79 -11.3792 2.00000 80 -11.3788 2.00000 81 -11.3682 2.00000 82 -11.3678 2.00000 83 -11.3431 2.00000 84 -11.3431 2.00000 85 -11.3126 2.00000 86 -11.3126 2.00000 87 -11.2838 2.00000 88 -11.2837 2.00000 89 -11.2572 2.00000 90 -11.2570 2.00000 91 -11.2550 2.00000 92 -11.2549 2.00000 93 -11.2421 2.00000 94 -11.2420 2.00000 95 -9.5460 2.00000 96 -9.3567 2.00000 97 -9.3409 2.00000 98 -9.2787 2.00000 99 -9.1678 2.00000 100 -9.0939 2.00000 101 -9.0688 2.00000 102 -8.9026 2.00000 103 -8.0615 2.00000 104 -8.0405 2.00000 105 -7.9778 2.00000 106 -7.8523 2.00000 107 -7.8420 2.00000 108 -7.7888 2.00000 109 -7.7593 2.00000 110 -7.7310 2.00000 111 -7.7206 2.00000 112 -7.7019 2.00000 113 -7.6417 2.00000 114 -7.5930 2.00000 115 -7.5770 2.00000 116 -7.5454 2.00000 117 -7.5285 2.00000 118 -7.5152 2.00000 119 -7.4588 2.00000 120 -7.4383 2.00000 121 -7.4130 2.00000 122 -7.3193 2.00000 123 -7.3073 2.00000 124 -7.2341 2.00000 125 -7.1971 2.00000 126 -7.0854 2.00000 127 -7.0224 2.00000 128 -7.0066 2.00000 129 -6.8812 2.00000 130 -6.8528 2.00000 131 -6.8198 2.00000 132 -6.7840 2.00000 133 -6.7042 2.00000 134 -6.6803 2.00000 135 -6.6723 2.00000 136 -6.6640 2.00000 137 -6.5046 2.00000 138 -6.4767 2.00000 139 -6.4527 2.00000 140 -6.4488 2.00000 141 -6.4120 2.00000 142 -6.3022 2.00000 143 -6.2888 2.00000 144 -6.2843 2.00000 145 -6.0910 2.00000 146 -6.0790 2.00000 147 -5.8828 2.00000 148 -5.8659 2.00000 149 -5.4766 2.00000 150 -5.4448 2.00000 151 -5.2921 2.00000 152 -5.2807 2.00000 153 -5.0873 2.00000 154 -5.0823 2.00000 155 -5.0196 2.00000 156 -4.9773 2.00000 157 -4.8859 2.00000 158 -4.8701 2.00000 159 -4.6907 2.00000 160 -4.6761 2.00000 161 -4.6685 2.00000 162 -4.6447 2.00000 163 -4.5622 2.00000 164 -4.5536 2.00000 165 -4.4498 2.00000 166 -4.4191 2.00000 167 -4.3816 2.00000 168 -4.3454 2.00000 169 -3.9171 2.00000 170 -3.9158 2.00000 171 -3.8479 2.00000 172 -3.7300 2.00000 173 -3.7294 2.00000 174 -3.7144 2.00000 175 -3.6171 2.00000 176 -3.5725 2.00000 177 -3.5142 2.00000 178 -3.4783 2.00000 179 -3.4664 2.00000 180 -3.4615 2.00000 181 -3.4561 2.00000 182 -3.3597 2.00000 183 -3.3489 2.00000 184 -3.3469 2.00000 185 -3.3184 2.00000 186 -3.2918 2.00000 187 -3.2889 2.00000 188 -3.2572 2.00000 189 -3.2350 2.00000 190 -3.2135 2.00000 191 -3.1977 2.00000 192 -3.1733 2.00000 193 -3.1511 2.00000 194 -3.0698 2.00000 195 -3.0659 2.00000 196 -3.0543 2.00000 197 -3.0044 2.00000 198 -2.9846 2.00000 199 -2.9283 2.00000 200 -2.9221 2.00000 201 -2.8669 2.00000 202 -2.8619 2.00000 203 -2.7898 2.00000 204 -2.7728 2.00000 205 -2.7526 2.00000 206 -2.7278 2.00000 207 -2.6928 2.00000 208 -2.6822 2.00000 209 -2.5366 2.00000 210 -2.5080 2.00000 211 -2.4259 2.00000 212 -2.4026 2.00000 213 -2.3701 2.00000 214 -2.3627 2.00000 215 -2.3399 2.00000 216 -2.3083 2.00000 217 -2.2836 2.00000 218 -2.1723 2.00000 219 -2.1644 2.00000 220 -2.0969 2.00000 221 -2.0859 2.00000 222 -2.0718 2.00000 223 -2.0239 2.00000 224 -1.9410 2.00000 225 -1.9357 2.00000 226 -1.9287 2.00000 227 -1.9248 2.00000 228 -1.9046 2.00000 229 -1.6730 2.00000 230 -1.6579 2.00000 231 -1.6510 2.00000 232 -1.6431 2.00000 233 -1.6256 2.00000 234 -1.6082 2.00000 235 -1.5616 2.00000 236 -1.5318 2.00000 237 -1.4566 2.00000 238 -1.4207 2.00000 239 -1.3984 2.00000 240 -1.3417 2.00000 241 -1.3235 2.00000 242 -1.2990 2.00000 243 -1.2925 2.00000 244 -1.2830 2.00000 245 -1.2722 2.00000 246 -1.2429 2.00000 247 -1.2374 2.00000 248 -1.1956 2.00000 249 -1.1655 2.00000 250 -1.1444 2.00000 251 -1.1401 2.00000 252 -1.1306 2.00000 253 -1.1123 2.00000 254 -1.1077 2.00000 255 -1.0947 2.00000 256 -1.0593 2.00000 257 -1.0517 2.00000 258 -1.0241 2.00000 259 -1.0146 2.00000 260 -1.0117 2.00000 261 -0.9832 2.00000 262 -0.9738 2.00000 263 -0.9645 2.00000 264 -0.9614 2.00000 265 -0.9570 2.00000 266 -0.9481 2.00000 267 -0.9445 2.00000 268 -0.9230 2.00000 269 -0.8752 2.00000 270 -0.8707 2.00000 271 -0.8471 2.00000 272 -0.8388 2.00000 273 -0.8012 2.00000 274 -0.7990 2.00000 275 -0.7644 2.00000 276 -0.7109 2.00000 277 -0.6971 2.00000 278 -0.6507 2.00000 279 -0.4931 2.00000 280 -0.4845 2.00000 281 5.2207 0.00000 282 5.5192 0.00000 283 5.5865 0.00000 284 5.6632 0.00000 285 6.1908 0.00000 286 6.2491 0.00000 287 6.4246 0.00000 288 6.5808 0.00000 289 6.5882 0.00000 290 6.7087 0.00000 291 6.8878 0.00000 292 6.8992 0.00000 293 7.0175 0.00000 294 7.1220 0.00000 295 7.1517 0.00000 296 7.1621 0.00000 297 7.1906 0.00000 298 7.2862 0.00000 299 7.3243 0.00000 300 7.3430 0.00000 301 7.4238 0.00000 302 7.4594 0.00000 303 7.4599 0.00000 304 7.6051 0.00000 305 7.6319 0.00000 306 7.6355 0.00000 307 7.7090 0.00000 308 7.7146 0.00000 309 7.7208 0.00000 310 7.7532 0.00000 311 7.8219 0.00000 312 7.8691 0.00000 313 7.8729 0.00000 314 7.9041 0.00000 315 7.9544 0.00000 316 7.9864 0.00000 317 8.0046 0.00000 318 8.0116 0.00000 319 8.0677 0.00000 320 8.0972 0.00000 321 8.1524 0.00000 322 8.2038 0.00000 323 8.2422 0.00000 324 8.2465 0.00000 325 8.2647 0.00000 326 8.3095 0.00000 327 8.3223 0.00000 328 8.3429 0.00000 329 8.3892 0.00000 330 8.4088 0.00000 331 8.4464 0.00000 332 8.4479 0.00000 333 8.4666 0.00000 334 8.5462 0.00000 335 8.5771 0.00000 336 8.6132 0.00000 337 8.6262 0.00000 338 8.6524 0.00000 339 8.6674 0.00000 340 8.7256 0.00000 341 8.7423 0.00000 342 8.7937 0.00000 343 8.8427 0.00000 344 8.8692 0.00000 345 8.8872 0.00000 346 8.9080 0.00000 347 8.9499 0.00000 348 8.9619 0.00000 349 8.9792 0.00000 350 9.0173 0.00000 351 9.0254 0.00000 352 9.0566 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2160 2.00000 2 -28.2160 2.00000 3 -27.8755 2.00000 4 -27.8755 2.00000 5 -27.7696 2.00000 6 -27.7695 2.00000 7 -27.7635 2.00000 8 -27.7634 2.00000 9 -23.5483 2.00000 10 -23.5422 2.00000 11 -23.4867 2.00000 12 -23.4803 2.00000 13 -23.2590 2.00000 14 -23.2516 2.00000 15 -23.1962 2.00000 16 -23.1935 2.00000 17 -20.0744 2.00000 18 -20.0407 2.00000 19 -20.0199 2.00000 20 -19.9666 2.00000 21 -19.8996 2.00000 22 -19.8994 2.00000 23 -19.8930 2.00000 24 -19.8927 2.00000 25 -19.8089 2.00000 26 -19.8081 2.00000 27 -19.8028 2.00000 28 -19.8024 2.00000 29 -19.7061 2.00000 30 -19.7033 2.00000 31 -19.6871 2.00000 32 -19.6768 2.00000 33 -19.6590 2.00000 34 -19.6543 2.00000 35 -19.6502 2.00000 36 -19.6241 2.00000 37 -19.3920 2.00000 38 -19.3639 2.00000 39 -19.3492 2.00000 40 -19.3451 2.00000 41 -19.3214 2.00000 42 -19.3025 2.00000 43 -19.2983 2.00000 44 -19.2934 2.00000 45 -19.2734 2.00000 46 -19.2639 2.00000 47 -19.2253 2.00000 48 -19.1935 2.00000 49 -19.1823 2.00000 50 -19.1594 2.00000 51 -19.1038 2.00000 52 -19.0846 2.00000 53 -19.0792 2.00000 54 -19.0679 2.00000 55 -19.0218 2.00000 56 -19.0203 2.00000 57 -19.0173 2.00000 58 -19.0018 2.00000 59 -18.9652 2.00000 60 -18.9433 2.00000 61 -18.9077 2.00000 62 -18.8832 2.00000 63 -13.5223 2.00000 64 -13.5214 2.00000 65 -12.9784 2.00000 66 -12.9734 2.00000 67 -12.9215 2.00000 68 -12.9191 2.00000 69 -12.8379 2.00000 70 -12.8327 2.00000 71 -11.7208 2.00000 72 -11.7206 2.00000 73 -11.7175 2.00000 74 -11.7146 2.00000 75 -11.6918 2.00000 76 -11.6915 2.00000 77 -11.4093 2.00000 78 -11.4062 2.00000 79 -11.3796 2.00000 80 -11.3769 2.00000 81 -11.3696 2.00000 82 -11.3687 2.00000 83 -11.3470 2.00000 84 -11.3385 2.00000 85 -11.3147 2.00000 86 -11.3114 2.00000 87 -11.2862 2.00000 88 -11.2813 2.00000 89 -11.2585 2.00000 90 -11.2560 2.00000 91 -11.2553 2.00000 92 -11.2542 2.00000 93 -11.2432 2.00000 94 -11.2410 2.00000 95 -9.5457 2.00000 96 -9.3560 2.00000 97 -9.3402 2.00000 98 -9.2707 2.00000 99 -9.1721 2.00000 100 -9.0972 2.00000 101 -9.0754 2.00000 102 -8.8978 2.00000 103 -8.0626 2.00000 104 -8.0392 2.00000 105 -7.9801 2.00000 106 -7.8621 2.00000 107 -7.8272 2.00000 108 -7.7829 2.00000 109 -7.7645 2.00000 110 -7.7606 2.00000 111 -7.7160 2.00000 112 -7.6606 2.00000 113 -7.6453 2.00000 114 -7.6153 2.00000 115 -7.5873 2.00000 116 -7.5556 2.00000 117 -7.5095 2.00000 118 -7.4825 2.00000 119 -7.4620 2.00000 120 -7.4395 2.00000 121 -7.4169 2.00000 122 -7.3419 2.00000 123 -7.3031 2.00000 124 -7.2481 2.00000 125 -7.1854 2.00000 126 -7.0777 2.00000 127 -7.0201 2.00000 128 -6.9955 2.00000 129 -6.8837 2.00000 130 -6.8750 2.00000 131 -6.8139 2.00000 132 -6.7468 2.00000 133 -6.7379 2.00000 134 -6.7370 2.00000 135 -6.6647 2.00000 136 -6.6306 2.00000 137 -6.4813 2.00000 138 -6.4740 2.00000 139 -6.4581 2.00000 140 -6.4511 2.00000 141 -6.4111 2.00000 142 -6.3105 2.00000 143 -6.3014 2.00000 144 -6.2676 2.00000 145 -6.1042 2.00000 146 -6.0627 2.00000 147 -5.8775 2.00000 148 -5.8763 2.00000 149 -5.4969 2.00000 150 -5.3885 2.00000 151 -5.3240 2.00000 152 -5.2773 2.00000 153 -5.1042 2.00000 154 -5.0723 2.00000 155 -5.0231 2.00000 156 -4.9698 2.00000 157 -4.9452 2.00000 158 -4.8039 2.00000 159 -4.6891 2.00000 160 -4.6700 2.00000 161 -4.6651 2.00000 162 -4.6544 2.00000 163 -4.6009 2.00000 164 -4.5354 2.00000 165 -4.4429 2.00000 166 -4.4265 2.00000 167 -4.3804 2.00000 168 -4.3497 2.00000 169 -3.9178 2.00000 170 -3.9079 2.00000 171 -3.8641 2.00000 172 -3.7496 2.00000 173 -3.7229 2.00000 174 -3.6860 2.00000 175 -3.6025 2.00000 176 -3.5587 2.00000 177 -3.5041 2.00000 178 -3.4972 2.00000 179 -3.4765 2.00000 180 -3.4720 2.00000 181 -3.4320 2.00000 182 -3.3926 2.00000 183 -3.3650 2.00000 184 -3.3276 2.00000 185 -3.2887 2.00000 186 -3.2879 2.00000 187 -3.2820 2.00000 188 -3.2527 2.00000 189 -3.2339 2.00000 190 -3.2138 2.00000 191 -3.2101 2.00000 192 -3.1700 2.00000 193 -3.1492 2.00000 194 -3.0861 2.00000 195 -3.0843 2.00000 196 -3.0683 2.00000 197 -3.0025 2.00000 198 -2.9612 2.00000 199 -2.9420 2.00000 200 -2.9089 2.00000 201 -2.8587 2.00000 202 -2.8536 2.00000 203 -2.8006 2.00000 204 -2.7781 2.00000 205 -2.7511 2.00000 206 -2.7088 2.00000 207 -2.6891 2.00000 208 -2.6760 2.00000 209 -2.5722 2.00000 210 -2.4904 2.00000 211 -2.4234 2.00000 212 -2.4017 2.00000 213 -2.3808 2.00000 214 -2.3506 2.00000 215 -2.3323 2.00000 216 -2.3185 2.00000 217 -2.2835 2.00000 218 -2.1741 2.00000 219 -2.1423 2.00000 220 -2.1106 2.00000 221 -2.0910 2.00000 222 -2.0853 2.00000 223 -2.0257 2.00000 224 -1.9617 2.00000 225 -1.9275 2.00000 226 -1.9221 2.00000 227 -1.9220 2.00000 228 -1.9171 2.00000 229 -1.6690 2.00000 230 -1.6606 2.00000 231 -1.6503 2.00000 232 -1.6409 2.00000 233 -1.6132 2.00000 234 -1.6093 2.00000 235 -1.5529 2.00000 236 -1.5292 2.00000 237 -1.4436 2.00000 238 -1.4248 2.00000 239 -1.3928 2.00000 240 -1.3749 2.00000 241 -1.3274 2.00000 242 -1.3092 2.00000 243 -1.3041 2.00000 244 -1.3009 2.00000 245 -1.2766 2.00000 246 -1.2700 2.00000 247 -1.2022 2.00000 248 -1.1987 2.00000 249 -1.1538 2.00000 250 -1.1459 2.00000 251 -1.1302 2.00000 252 -1.1249 2.00000 253 -1.0987 2.00000 254 -1.0808 2.00000 255 -1.0664 2.00000 256 -1.0484 2.00000 257 -1.0467 2.00000 258 -1.0414 2.00000 259 -1.0398 2.00000 260 -1.0156 2.00000 261 -1.0066 2.00000 262 -0.9873 2.00000 263 -0.9757 2.00000 264 -0.9595 2.00000 265 -0.9582 2.00000 266 -0.9384 2.00000 267 -0.9156 2.00000 268 -0.9059 2.00000 269 -0.8793 2.00000 270 -0.8745 2.00000 271 -0.8466 2.00000 272 -0.8400 2.00000 273 -0.8015 2.00000 274 -0.8003 2.00000 275 -0.7818 2.00000 276 -0.7214 2.00000 277 -0.6903 2.00000 278 -0.6547 2.00000 279 -0.4850 2.00000 280 -0.4832 2.00000 281 5.3119 0.00000 282 5.5270 0.00000 283 5.7482 0.00000 284 5.7846 0.00000 285 5.8538 0.00000 286 5.9892 0.00000 287 6.1921 0.00000 288 6.4825 0.00000 289 6.7999 0.00000 290 6.8143 0.00000 291 6.9511 0.00000 292 7.0465 0.00000 293 7.0694 0.00000 294 7.1511 0.00000 295 7.1614 0.00000 296 7.1907 0.00000 297 7.2061 0.00000 298 7.2517 0.00000 299 7.2949 0.00000 300 7.3981 0.00000 301 7.4277 0.00000 302 7.5211 0.00000 303 7.5778 0.00000 304 7.5848 0.00000 305 7.5971 0.00000 306 7.6660 0.00000 307 7.6909 0.00000 308 7.7103 0.00000 309 7.7261 0.00000 310 7.8176 0.00000 311 7.8386 0.00000 312 7.8403 0.00000 313 7.8569 0.00000 314 7.9242 0.00000 315 7.9360 0.00000 316 7.9593 0.00000 317 8.0108 0.00000 318 8.0451 0.00000 319 8.0504 0.00000 320 8.0821 0.00000 321 8.0978 0.00000 322 8.1476 0.00000 323 8.1758 0.00000 324 8.2210 0.00000 325 8.2436 0.00000 326 8.2714 0.00000 327 8.2733 0.00000 328 8.3415 0.00000 329 8.3803 0.00000 330 8.4149 0.00000 331 8.4376 0.00000 332 8.4604 0.00000 333 8.5108 0.00000 334 8.5602 0.00000 335 8.5720 0.00000 336 8.5956 0.00000 337 8.6344 0.00000 338 8.6479 0.00000 339 8.6808 0.00000 340 8.7015 0.00000 341 8.7347 0.00000 342 8.7353 0.00000 343 8.7612 0.00000 344 8.8630 0.00000 345 8.8666 0.00000 346 8.9559 0.00000 347 8.9829 0.00000 348 8.9840 0.00000 349 9.0328 0.00000 350 9.0370 0.00000 351 9.0804 0.00000 352 9.0919 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 -14.710 0.098 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.098 -2.125 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.787 0.000 -0.000 -16.539 0.000 -0.000 -0.000 -0.001 0.000 -16.789 0.001 0.000 -16.541 0.001 -0.001 -0.001 -0.000 0.001 -16.788 -0.000 0.001 -16.540 -0.000 -0.000 -16.539 0.000 -0.000 -16.288 0.000 -0.000 -0.000 -0.001 0.000 -16.541 0.001 0.000 -16.290 0.001 -0.001 -0.001 -0.000 0.001 -16.540 -0.000 0.001 -16.289 -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 -0.011 -0.024 -0.000 0.011 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.208 -0.000 0.067 0.014 0.000 -0.059 -0.001 0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.000 3.232 0.000 0.000 -1.227 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.011 0.067 0.000 3.071 -0.033 -0.000 -1.097 0.036 0.000 -0.000 0.029 -0.013 -0.005 -0.024 0.014 0.000 -0.033 3.213 -0.000 0.036 -1.221 0.000 0.000 -0.017 -0.010 -0.008 -0.000 0.000 -1.227 -0.000 -0.000 1.235 0.000 0.000 -0.024 -0.005 -0.000 -0.000 -0.000 0.011 -0.059 -0.000 -1.097 0.036 0.000 1.134 -0.038 -0.000 0.000 -0.024 0.013 0.004 0.024 -0.001 -0.000 0.036 -1.221 0.000 -0.038 1.241 -0.000 -0.000 0.013 0.009 0.009 -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 0.029 -0.017 -0.000 -0.024 0.013 -0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.013 -0.010 -0.000 0.013 0.009 0.000 -0.000 0.002 0.003 -0.000 0.000 0.000 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: 2925911 Edisp (eV): -12.38678 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.67165 1133.67165 1133.67165 Ewald -5213.48384 -8249.03722 -7143.25648 -0.00006 0.00007 383.02074 Hartree 6001.04780 3967.49594 4405.67352 0.00002 -0.00001 267.97428 E(xc) -2508.78651 -2513.55369 -2509.72319 0.00004 0.00000 1.13814 Local -9050.10851 -4201.98678 -5522.20239 0.00054 -0.00003 -633.99822 n-local -684.17785 -693.85552 -683.49774 0.00397 -0.00301 -2.40012 augment 156.95513 170.80135 155.45756 -0.00048 -0.00008 -0.32905 Kinetic 10178.56432 10401.74278 10177.59934 0.06671 -0.00067 -15.88307 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97898 -14.99843 -13.71869 -0.00000 0.00000 0.44108 ------------------------------------------------------------------------------------- Total -0.29679 0.28007 0.00357 0.00000 0.00000 -0.03621 in kB -0.31219 0.29461 0.00375 0.00000 0.00000 -0.03809 external pressure = -0.00 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.13 direct lattice vectors reciprocal lattice vectors 19.903467294 0.000000000 -0.225969594 0.050297850 -0.062489632 0.004875068 9.951733647 8.001327307 -0.112984792 -0.000000000 0.124979264 0.000000000 -0.928018134 -0.000000000 9.574701616 0.001187064 -0.000000000 0.104556952 length of vectors 19.904750000 12.769925873 9.619570089 0.080365379 0.124979264 0.104563690 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.434E-05 0.539E+02 0.125E+03 -.211E-05 -.542E+02 0.550E+00 -.468E-13 0.330E+00 0.250E-02 0.196E-07 0.182E-02 0.126E+03 -.434E-05 -.539E+02 -.125E+03 0.211E-05 0.542E+02 -.550E+00 0.468E-13 -.330E+00 -.250E-02 -.196E-07 -.182E-02 -.140E+03 0.361E-06 0.636E+02 0.140E+03 0.224E-05 -.637E+02 0.521E+00 -.168E-13 0.118E+00 -.280E-02 -.326E-07 0.300E-03 0.140E+03 -.361E-06 -.636E+02 -.140E+03 -.224E-05 0.637E+02 -.521E+00 0.168E-13 -.118E+00 0.280E-02 0.327E-07 -.300E-03 -.350E+02 -.734E+02 -.637E+02 0.344E+02 0.729E+02 0.642E+02 0.501E+00 0.519E+00 -.398E+00 0.174E-02 -.326E-03 0.474E-03 0.350E+02 -.734E+02 0.637E+02 -.344E+02 0.729E+02 -.642E+02 -.501E+00 0.519E+00 0.398E+00 -.174E-02 -.326E-03 -.474E-03 0.350E+02 0.734E+02 0.637E+02 -.344E+02 -.729E+02 -.642E+02 -.501E+00 -.519E+00 0.398E+00 -.174E-02 0.326E-03 -.474E-03 -.350E+02 0.734E+02 -.637E+02 0.344E+02 -.729E+02 0.642E+02 0.501E+00 -.519E+00 -.398E+00 0.174E-02 0.326E-03 0.474E-03 -.886E-11 -.120E-12 -.735E-12 0.261E-11 0.182E-11 -.235E-11 -.827E-24 0.157E-24 0.000E+00 -.196E-11 0.265E-12 0.127E-11 0.220E-14 -.764E-13 0.150E-13 0.155E-12 0.198E-12 0.344E-12 0.827E-24 0.758E-24 0.000E+00 0.815E-12 0.171E-11 -.233E-11 -.114E-13 0.961E-14 -.227E-13 -.234E-13 -.466E-12 0.119E-13 -.123E-24 -.762E-25 -.258E-25 0.749E-12 -.177E-11 0.385E-11 0.262E-11 0.943E-12 -.199E-11 0.987E-12 0.763E-12 0.102E-12 0.000E+00 0.813E-25 0.000E+00 0.120E-11 0.777E-12 -.227E-12 -.669E+00 -.254E-01 0.115E+01 0.656E+00 0.157E+00 -.145E+01 0.247E-01 -.937E-01 0.301E+00 -.552E-03 -.333E-03 -.281E-03 0.669E+00 -.254E-01 -.115E+01 -.656E+00 0.157E+00 0.145E+01 -.247E-01 -.937E-01 -.301E+00 0.552E-03 -.333E-03 0.281E-03 0.669E+00 0.254E-01 -.115E+01 -.656E+00 -.157E+00 0.145E+01 -.247E-01 0.937E-01 -.301E+00 0.552E-03 0.333E-03 0.281E-03 -.669E+00 0.254E-01 0.115E+01 0.656E+00 -.157E+00 -.145E+01 0.247E-01 0.937E-01 0.301E+00 -.552E-03 0.333E-03 -.281E-03 -.530E+02 0.522E+01 -.636E+01 0.520E+02 -.715E+01 0.684E+01 0.998E+00 0.194E+01 -.505E+00 -.647E-03 -.456E-03 0.103E-02 0.530E+02 0.522E+01 0.636E+01 -.520E+02 -.715E+01 -.684E+01 -.998E+00 0.194E+01 0.505E+00 0.647E-03 -.456E-03 -.103E-02 0.530E+02 -.522E+01 0.636E+01 -.520E+02 0.715E+01 -.684E+01 -.998E+00 -.194E+01 0.505E+00 0.647E-03 0.456E-03 -.103E-02 -.530E+02 -.522E+01 -.636E+01 0.520E+02 0.715E+01 0.684E+01 0.998E+00 -.194E+01 -.505E+00 -.647E-03 0.456E-03 0.103E-02 0.532E+02 -.498E+01 0.113E+02 -.558E+02 0.657E+01 -.113E+02 0.252E+01 -.159E+01 0.277E-01 0.165E-03 -.173E-02 0.200E-02 -.532E+02 -.498E+01 -.113E+02 0.558E+02 0.657E+01 0.113E+02 -.252E+01 -.159E+01 -.277E-01 -.165E-03 -.173E-02 -.200E-02 -.532E+02 0.498E+01 -.113E+02 0.558E+02 -.657E+01 0.113E+02 -.252E+01 0.159E+01 -.277E-01 -.165E-03 0.173E-02 -.200E-02 0.532E+02 0.498E+01 0.113E+02 -.558E+02 -.657E+01 -.113E+02 0.252E+01 0.159E+01 0.277E-01 0.165E-03 0.173E-02 0.200E-02 0.868E+01 -.139E-05 -.541E+02 -.904E+01 -.667E-06 0.544E+02 0.352E+00 0.342E-13 -.240E+00 0.379E-02 -.394E-07 -.314E-02 -.868E+01 0.139E-05 0.541E+02 0.904E+01 0.667E-06 -.544E+02 -.352E+00 -.342E-13 0.240E+00 -.379E-02 0.394E-07 0.314E-02 0.361E+02 -.977E-06 0.715E+02 -.367E+02 0.259E-05 -.720E+02 0.594E+00 -.650E-13 0.458E+00 0.816E-03 -.277E-07 -.245E-02 -.361E+02 0.977E-06 -.715E+02 0.367E+02 -.259E-05 0.720E+02 -.594E+00 0.650E-13 -.458E+00 -.816E-03 0.277E-07 0.245E-02 0.205E+02 -.815E+02 0.308E+02 -.208E+02 0.817E+02 -.313E+02 0.262E+00 -.132E+00 0.400E+00 0.385E-02 -.244E-02 -.610E-03 -.205E+02 -.815E+02 -.308E+02 0.208E+02 0.817E+02 0.313E+02 -.262E+00 -.132E+00 -.400E+00 -.385E-02 -.244E-02 0.610E-03 -.205E+02 0.815E+02 -.308E+02 0.208E+02 -.817E+02 0.313E+02 -.262E+00 0.132E+00 -.400E+00 -.385E-02 0.244E-02 0.610E-03 0.205E+02 0.815E+02 0.308E+02 -.208E+02 -.817E+02 -.313E+02 0.262E+00 0.132E+00 0.400E+00 0.385E-02 0.244E-02 -.610E-03 0.225E+02 -.229E+03 0.100E+03 -.324E+02 0.264E+03 -.120E+03 0.995E+01 -.354E+02 0.202E+02 0.129E-02 -.451E-02 -.175E-02 -.225E+02 -.229E+03 -.100E+03 0.324E+02 0.264E+03 0.120E+03 -.995E+01 -.354E+02 -.202E+02 -.129E-02 -.451E-02 0.175E-02 -.225E+02 0.229E+03 -.100E+03 0.324E+02 -.264E+03 0.120E+03 -.995E+01 0.354E+02 -.202E+02 -.129E-02 0.451E-02 0.175E-02 0.225E+02 0.229E+03 0.100E+03 -.324E+02 -.264E+03 -.120E+03 0.995E+01 0.354E+02 0.202E+02 0.129E-02 0.451E-02 -.175E-02 0.114E+02 0.234E+03 0.111E+03 -.199E+02 -.271E+03 -.133E+03 0.854E+01 0.361E+02 0.222E+02 0.983E-03 0.279E-02 0.218E-02 -.114E+02 0.234E+03 -.111E+03 0.199E+02 -.271E+03 0.133E+03 -.854E+01 0.361E+02 -.222E+02 -.983E-03 0.279E-02 -.218E-02 -.114E+02 -.234E+03 -.111E+03 0.199E+02 0.271E+03 0.133E+03 -.854E+01 -.361E+02 -.222E+02 -.983E-03 -.279E-02 -.218E-02 0.114E+02 -.234E+03 0.111E+03 -.199E+02 0.271E+03 -.133E+03 0.854E+01 -.361E+02 0.222E+02 0.983E-03 -.279E-02 0.218E-02 0.371E+02 0.152E+02 -.233E+03 -.515E+02 -.170E+02 0.274E+03 0.144E+02 0.184E+01 -.410E+02 0.641E-03 -.509E-03 -.289E-02 -.371E+02 0.152E+02 0.233E+03 0.515E+02 -.170E+02 -.274E+03 -.144E+02 0.184E+01 0.410E+02 -.641E-03 -.509E-03 0.289E-02 -.371E+02 -.152E+02 0.233E+03 0.515E+02 0.170E+02 -.274E+03 -.144E+02 -.184E+01 0.410E+02 -.641E-03 0.509E-03 0.289E-02 0.371E+02 -.152E+02 -.233E+03 -.515E+02 0.170E+02 0.274E+03 0.144E+02 -.184E+01 -.410E+02 0.641E-03 0.509E-03 -.289E-02 -.115E+02 -.202E+03 0.998E+02 0.321E+01 0.236E+03 -.116E+03 0.839E+01 -.340E+02 0.165E+02 -.382E-02 0.428E-04 -.489E-03 0.115E+02 -.202E+03 -.998E+02 -.321E+01 0.236E+03 0.116E+03 -.839E+01 -.340E+02 -.165E+02 0.382E-02 0.429E-04 0.489E-03 0.115E+02 0.202E+03 -.998E+02 -.321E+01 -.236E+03 0.116E+03 -.839E+01 0.340E+02 -.165E+02 0.382E-02 -.428E-04 0.489E-03 -.115E+02 0.202E+03 0.998E+02 0.321E+01 -.236E+03 -.116E+03 0.839E+01 0.340E+02 0.165E+02 -.382E-02 -.429E-04 -.489E-03 0.656E+01 0.194E+03 0.103E+03 -.170E+02 -.226E+03 -.119E+03 0.105E+02 0.320E+02 0.160E+02 -.220E-02 0.779E-03 -.228E-02 -.656E+01 0.194E+03 -.103E+03 0.170E+02 -.226E+03 0.119E+03 -.105E+02 0.320E+02 -.160E+02 0.220E-02 0.779E-03 0.228E-02 -.656E+01 -.194E+03 -.103E+03 0.170E+02 0.226E+03 0.119E+03 -.105E+02 -.320E+02 -.160E+02 0.220E-02 -.779E-03 0.228E-02 0.656E+01 -.194E+03 0.103E+03 -.170E+02 0.226E+03 -.119E+03 0.105E+02 -.320E+02 0.160E+02 -.220E-02 -.779E-03 -.228E-02 0.244E+02 -.145E+02 -.223E+03 -.370E+02 0.162E+02 0.262E+03 0.127E+02 -.167E+01 -.390E+02 0.104E-02 -.142E-02 -.113E-01 -.244E+02 -.145E+02 0.223E+03 0.370E+02 0.162E+02 -.262E+03 -.127E+02 -.167E+01 0.390E+02 -.104E-02 -.142E-02 0.113E-01 -.244E+02 0.145E+02 0.223E+03 0.370E+02 -.162E+02 -.262E+03 -.127E+02 0.167E+01 0.390E+02 -.104E-02 0.142E-02 0.113E-01 0.244E+02 0.145E+02 -.223E+03 -.370E+02 -.162E+02 0.262E+03 0.127E+02 0.167E+01 -.390E+02 0.104E-02 0.142E-02 -.113E-01 -.246E+03 -.467E+02 -.140E+02 0.286E+03 0.530E+02 0.182E+02 -.403E+02 -.633E+01 -.420E+01 0.485E-02 -.458E-03 0.464E-02 0.246E+03 -.467E+02 0.140E+02 -.286E+03 0.530E+02 -.182E+02 0.403E+02 -.633E+01 0.420E+01 -.485E-02 -.458E-03 -.464E-02 0.246E+03 0.467E+02 0.140E+02 -.286E+03 -.530E+02 -.182E+02 0.403E+02 0.633E+01 0.420E+01 -.485E-02 0.458E-03 -.464E-02 -.246E+03 0.467E+02 -.140E+02 0.286E+03 -.530E+02 0.182E+02 -.403E+02 0.633E+01 -.420E+01 0.485E-02 0.458E-03 0.464E-02 -.279E+03 0.180E+02 -.142E+01 0.326E+03 -.199E+02 0.243E+01 -.470E+02 0.191E+01 -.104E+01 0.434E-02 -.534E-04 -.187E-02 0.279E+03 0.180E+02 0.142E+01 -.326E+03 -.199E+02 -.243E+01 0.470E+02 0.191E+01 0.104E+01 -.434E-02 -.534E-04 0.187E-02 0.279E+03 -.180E+02 0.142E+01 -.326E+03 0.199E+02 -.243E+01 0.470E+02 -.191E+01 0.104E+01 -.434E-02 0.534E-04 0.187E-02 -.279E+03 -.180E+02 -.142E+01 0.326E+03 0.199E+02 0.243E+01 -.470E+02 -.191E+01 -.104E+01 0.434E-02 0.534E-04 -.187E-02 -.119E+02 -.760E-05 -.123E+03 -.304E+01 0.249E-05 0.908E+02 0.150E+02 -.452E-11 0.318E+02 0.279E-02 -.456E-08 -.173E-01 0.119E+02 0.760E-05 0.123E+03 0.304E+01 -.249E-05 -.908E+02 -.150E+02 0.452E-11 -.318E+02 -.279E-02 0.456E-08 0.173E-01 -.759E+00 0.127E-05 -.109E+03 -.330E+01 -.211E-05 0.758E+02 0.406E+01 -.468E-11 0.329E+02 -.108E-02 0.240E-07 -.144E-02 0.759E+00 -.127E-05 0.109E+03 0.330E+01 0.211E-05 -.758E+02 -.406E+01 0.468E-11 -.329E+02 0.108E-02 -.240E-07 0.144E-02 0.273E+02 0.529E+02 -.181E+01 -.318E+02 -.210E+02 -.825E+01 0.457E+01 -.320E+02 0.101E+02 -.736E-02 -.398E-02 -.272E-02 -.273E+02 0.529E+02 0.181E+01 0.318E+02 -.210E+02 0.825E+01 -.457E+01 -.320E+02 -.101E+02 0.735E-02 -.398E-02 0.272E-02 -.273E+02 -.529E+02 0.181E+01 0.318E+02 0.210E+02 0.825E+01 -.457E+01 0.320E+02 -.101E+02 0.736E-02 0.398E-02 0.272E-02 0.273E+02 -.529E+02 -.181E+01 -.318E+02 0.210E+02 -.825E+01 0.457E+01 0.320E+02 0.101E+02 -.735E-02 0.398E-02 -.272E-02 0.198E+02 -.108E+03 0.153E+03 -.552E+02 0.101E+03 -.171E+03 0.354E+02 0.631E+01 0.179E+02 0.276E-02 -.298E-03 -.303E-02 -.198E+02 -.108E+03 -.153E+03 0.552E+02 0.101E+03 0.171E+03 -.354E+02 0.631E+01 -.179E+02 -.276E-02 -.298E-03 0.303E-02 -.198E+02 0.108E+03 -.153E+03 0.552E+02 -.101E+03 0.171E+03 -.354E+02 -.631E+01 -.179E+02 -.276E-02 0.298E-03 0.303E-02 0.198E+02 0.108E+03 0.153E+03 -.552E+02 -.101E+03 -.171E+03 0.354E+02 -.631E+01 0.179E+02 0.276E-02 0.298E-03 -.303E-02 0.221E+02 0.992E+02 0.120E+03 -.587E+02 -.863E+02 -.124E+03 0.366E+02 -.130E+02 0.375E+01 0.478E-02 0.523E-02 0.147E-01 -.221E+02 0.992E+02 -.120E+03 0.587E+02 -.863E+02 0.124E+03 -.366E+02 -.130E+02 -.375E+01 -.478E-02 0.523E-02 -.147E-01 -.221E+02 -.992E+02 -.120E+03 0.587E+02 0.863E+02 0.124E+03 -.366E+02 0.130E+02 -.375E+01 -.478E-02 -.523E-02 -.147E-01 0.221E+02 -.992E+02 0.120E+03 -.587E+02 0.863E+02 -.124E+03 0.366E+02 0.130E+02 0.375E+01 0.478E-02 -.523E-02 0.147E-01 -.178E+02 0.335E+02 -.279E+02 0.397E+02 -.117E+02 0.409E+02 -.218E+02 -.219E+02 -.130E+02 0.489E-02 0.251E-02 -.212E-02 0.178E+02 0.335E+02 0.279E+02 -.397E+02 -.117E+02 -.409E+02 0.218E+02 -.219E+02 0.130E+02 -.489E-02 0.251E-02 0.212E-02 0.178E+02 -.335E+02 0.279E+02 -.397E+02 0.117E+02 -.409E+02 0.218E+02 0.219E+02 0.130E+02 -.489E-02 -.251E-02 0.212E-02 -.178E+02 -.335E+02 -.279E+02 0.397E+02 0.117E+02 0.409E+02 -.218E+02 0.219E+02 -.130E+02 0.489E-02 -.251E-02 -.212E-02 0.346E+02 -.465E-05 -.528E+02 -.630E+02 0.601E-08 0.298E+02 0.283E+02 -.325E-11 0.229E+02 -.167E-02 0.398E-08 0.529E-02 -.346E+02 0.465E-05 0.528E+02 0.630E+02 -.601E-08 -.298E+02 -.283E+02 0.325E-11 -.229E+02 0.167E-02 -.399E-08 -.529E-02 -.739E+02 -.280E-06 -.345E+02 0.818E+02 0.540E-06 0.357E+02 -.790E+01 0.170E-12 -.120E+01 -.121E-04 -.953E-08 -.122E-02 0.739E+02 0.280E-06 0.345E+02 -.818E+02 -.540E-06 -.357E+02 0.790E+01 -.170E-12 0.120E+01 0.121E-04 0.953E-08 0.122E-02 0.289E+02 -.240E-06 -.950E+02 -.326E+02 0.432E-06 0.103E+03 0.377E+01 0.108E-11 -.759E+01 0.244E-03 -.142E-07 -.561E-03 -.289E+02 0.240E-06 0.950E+02 0.326E+02 -.432E-06 -.103E+03 -.377E+01 -.108E-11 0.759E+01 -.244E-03 0.142E-07 0.561E-03 -.535E+02 -.106E-05 -.390E+02 0.602E+02 -.181E-06 0.419E+02 -.678E+01 0.405E-12 -.285E+01 0.130E-03 0.230E-08 0.128E-03 0.535E+02 0.106E-05 0.390E+02 -.602E+02 0.181E-06 -.419E+02 0.678E+01 -.405E-12 0.285E+01 -.130E-03 -.231E-08 -.128E-03 0.483E+02 -.261E-06 -.892E+02 -.535E+02 0.579E-07 0.959E+02 0.523E+01 0.942E-12 -.663E+01 0.136E-03 0.511E-08 -.118E-03 -.483E+02 0.261E-06 0.892E+02 0.535E+02 -.579E-07 -.959E+02 -.523E+01 -.942E-12 0.663E+01 -.136E-03 -.511E-08 0.118E-03 -.350E+02 0.278E+02 -.494E+02 0.393E+02 -.298E+02 0.547E+02 -.432E+01 0.195E+01 -.524E+01 -.241E-03 -.249E-03 0.450E-03 0.350E+02 0.278E+02 0.494E+02 -.393E+02 -.298E+02 -.547E+02 0.432E+01 0.195E+01 0.524E+01 0.241E-03 -.249E-03 -.450E-03 0.350E+02 -.278E+02 0.494E+02 -.393E+02 0.298E+02 -.547E+02 0.432E+01 -.195E+01 0.524E+01 0.241E-03 0.249E-03 -.450E-03 -.350E+02 -.278E+02 -.494E+02 0.393E+02 0.298E+02 0.547E+02 -.432E+01 -.195E+01 -.524E+01 -.241E-03 0.249E-03 0.450E-03 0.419E+02 0.647E+02 0.197E+02 -.461E+02 -.709E+02 -.217E+02 0.421E+01 0.607E+01 0.193E+01 -.141E-03 0.351E-03 -.247E-04 -.419E+02 0.647E+02 -.197E+02 0.461E+02 -.709E+02 0.217E+02 -.421E+01 0.607E+01 -.193E+01 0.141E-03 0.351E-03 0.247E-04 -.419E+02 -.647E+02 -.197E+02 0.461E+02 0.709E+02 0.217E+02 -.421E+01 -.607E+01 -.193E+01 0.141E-03 -.351E-03 0.247E-04 0.419E+02 -.647E+02 0.197E+02 -.461E+02 0.709E+02 -.217E+02 0.421E+01 -.607E+01 0.193E+01 -.141E-03 -.351E-03 -.247E-04 -.625E+02 -.183E+02 0.471E+02 0.695E+02 0.179E+02 -.508E+02 -.695E+01 0.421E+00 0.366E+01 -.135E-04 -.173E-03 -.199E-03 0.625E+02 -.183E+02 -.471E+02 -.695E+02 0.179E+02 0.508E+02 0.695E+01 0.421E+00 -.366E+01 0.135E-04 -.173E-03 0.199E-03 0.625E+02 0.183E+02 -.471E+02 -.695E+02 -.179E+02 0.508E+02 0.695E+01 -.421E+00 -.366E+01 0.135E-04 0.173E-03 0.199E-03 -.625E+02 0.183E+02 0.471E+02 0.695E+02 -.179E+02 -.508E+02 -.695E+01 -.421E+00 0.366E+01 -.135E-04 0.173E-03 -.199E-03 -.201E+02 -.455E+02 -.242E+02 0.215E+02 0.490E+02 0.311E+02 -.138E+01 -.352E+01 -.688E+01 0.196E-03 0.858E-04 0.313E-03 0.201E+02 -.455E+02 0.242E+02 -.215E+02 0.490E+02 -.311E+02 0.138E+01 -.352E+01 0.688E+01 -.196E-03 0.858E-04 -.313E-03 0.201E+02 0.455E+02 0.242E+02 -.215E+02 -.490E+02 -.311E+02 0.138E+01 0.352E+01 0.688E+01 -.196E-03 -.858E-04 -.313E-03 -.201E+02 0.455E+02 -.242E+02 0.215E+02 -.490E+02 0.311E+02 -.138E+01 0.352E+01 -.688E+01 0.196E-03 -.858E-04 0.313E-03 -.527E+02 0.278E+02 0.656E+02 0.584E+02 -.285E+02 -.719E+02 -.564E+01 0.645E+00 0.618E+01 0.780E-03 0.321E-03 0.564E-03 0.527E+02 0.278E+02 -.656E+02 -.584E+02 -.285E+02 0.719E+02 0.564E+01 0.645E+00 -.618E+01 -.780E-03 0.321E-03 -.564E-03 0.527E+02 -.278E+02 -.656E+02 -.584E+02 0.285E+02 0.719E+02 0.564E+01 -.645E+00 -.618E+01 -.780E-03 -.321E-03 -.564E-03 -.527E+02 -.278E+02 0.656E+02 0.584E+02 0.285E+02 -.719E+02 -.564E+01 -.645E+00 0.618E+01 0.780E-03 -.321E-03 0.564E-03 -.302E+02 0.492E+02 -.231E+02 0.328E+02 -.531E+02 0.294E+02 -.262E+01 0.392E+01 -.638E+01 0.243E-03 0.530E-03 0.120E-02 0.302E+02 0.492E+02 0.231E+02 -.328E+02 -.531E+02 -.294E+02 0.262E+01 0.392E+01 0.638E+01 -.243E-03 0.530E-03 -.120E-02 0.302E+02 -.492E+02 0.231E+02 -.328E+02 0.531E+02 -.294E+02 0.262E+01 -.392E+01 0.638E+01 -.243E-03 -.530E-03 -.120E-02 -.302E+02 -.492E+02 -.231E+02 0.328E+02 0.531E+02 0.294E+02 -.262E+01 -.392E+01 -.638E+01 0.243E-03 -.530E-03 0.120E-02 -.226E+01 0.803E+02 -.251E+01 0.291E+01 -.880E+02 0.185E+01 -.676E+00 0.769E+01 0.644E+00 0.406E-03 0.308E-04 -.290E-03 0.226E+01 0.803E+02 0.251E+01 -.291E+01 -.880E+02 -.185E+01 0.676E+00 0.769E+01 -.644E+00 -.406E-03 0.308E-04 0.290E-03 0.226E+01 -.803E+02 0.251E+01 -.291E+01 0.880E+02 -.185E+01 0.676E+00 -.769E+01 -.644E+00 -.406E-03 -.308E-04 0.290E-03 -.226E+01 -.803E+02 -.251E+01 0.291E+01 0.880E+02 0.185E+01 -.676E+00 -.769E+01 0.644E+00 0.406E-03 -.308E-04 -.290E-03 0.464E+02 -.116E+02 0.215E+02 -.532E+02 0.135E+02 -.253E+02 0.678E+01 -.187E+01 0.380E+01 0.578E-03 0.182E-03 -.372E-03 -.464E+02 -.116E+02 -.215E+02 0.532E+02 0.135E+02 0.253E+02 -.678E+01 -.187E+01 -.380E+01 -.578E-03 0.182E-03 0.372E-03 -.464E+02 0.116E+02 -.215E+02 0.532E+02 -.135E+02 0.253E+02 -.678E+01 0.187E+01 -.380E+01 -.578E-03 -.182E-03 0.372E-03 0.464E+02 0.116E+02 0.215E+02 -.532E+02 -.135E+02 -.253E+02 0.678E+01 0.187E+01 0.380E+01 0.578E-03 -.182E-03 -.372E-03 -.595E+02 0.103E-07 0.154E+02 0.666E+02 0.166E-06 -.178E+02 -.709E+01 -.349E-12 0.245E+01 0.412E-03 0.279E-08 0.286E-03 0.595E+02 -.103E-07 -.154E+02 -.666E+02 -.166E-06 0.178E+02 0.709E+01 0.349E-12 -.245E+01 -.412E-03 -.279E-08 -.286E-03 0.132E+02 -.101E-06 -.801E+02 -.137E+02 -.121E-07 0.882E+02 0.413E+00 0.116E-11 -.814E+01 0.183E-03 0.740E-08 -.758E-04 -.132E+02 0.101E-06 0.801E+02 0.137E+02 0.121E-07 -.882E+02 -.413E+00 -.116E-11 0.814E+01 -.183E-03 -.740E-08 0.758E-04 ----------------------------------------------------------------------------------------------- -.185E-09 -.779E-10 0.774E-10 -.288E-12 0.400E-12 -.540E-12 0.159E-13 0.466E-14 -.124E-13 -.686E-11 -.344E-10 0.414E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44782 -0.00000 3.87300 -0.002513 0.000000 -0.002348 5.52763 -0.00000 5.47574 0.002513 -0.000000 0.002348 2.91978 -0.00000 8.84963 0.003960 -0.000000 0.005570 16.05567 -0.00000 0.49910 -0.003960 0.000000 -0.005570 23.01216 4.92314 7.78418 -0.000707 0.000796 0.000709 15.86676 4.92314 1.33858 0.000707 0.000796 -0.000709 5.91502 3.07819 1.45157 0.000707 -0.000796 -0.000709 13.06043 3.07819 7.89717 -0.000707 -0.000796 0.000709 9.48772 -0.00000 4.67437 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.51186 4.00066 4.73086 0.000000 0.000000 -0.000000 14.46359 4.00066 4.61787 -0.000000 0.000000 -0.000000 19.70736 4.01082 2.14117 0.011108 0.019475 -0.004091 19.17155 4.01082 6.98159 -0.011108 0.019475 0.004091 9.21982 3.99051 7.09458 -0.011108 -0.019475 0.004091 9.75563 3.99051 2.25415 0.011108 -0.019475 -0.004091 21.33877 5.26316 4.70567 -0.001384 0.001976 -0.003501 17.54015 5.26316 4.41709 0.001384 0.001976 0.003501 7.58841 2.73817 4.53007 0.001384 -0.001976 0.003501 11.38703 2.73817 4.81866 -0.001384 -0.001976 -0.003501 17.04626 2.75082 9.26184 -0.003277 -0.001047 -0.004111 21.83266 2.75082 -0.13908 0.003277 -0.001047 0.004111 11.88092 5.25051 -0.02610 0.003277 0.001047 0.004111 7.09453 5.25051 9.37483 -0.003277 0.001047 -0.004111 3.91550 -0.00000 2.53722 -0.003667 -0.000000 0.004620 15.05995 -0.00000 6.81151 0.003667 0.000000 -0.004620 2.22987 -0.00000 5.74377 0.004123 -0.000000 0.013150 16.74558 -0.00000 3.60496 -0.004123 0.000000 -0.013150 23.44308 6.20841 1.02192 0.000263 0.000164 -0.000746 15.43584 6.20841 8.10084 -0.000263 0.000164 0.000746 5.48410 1.79292 8.21383 -0.000263 -0.000164 0.000746 13.49135 1.79292 1.13491 0.000263 -0.000164 -0.000746 20.44379 3.86498 8.56571 0.011646 -0.007806 0.006524 18.43512 3.86498 0.55705 -0.011646 -0.007806 -0.006524 8.48339 4.13635 0.67004 -0.011646 0.007806 -0.006524 10.49206 4.13635 8.67870 0.011646 0.007806 0.006524 20.93547 4.15498 3.81264 0.000669 -0.006337 -0.004446 17.94344 4.15498 5.31012 -0.000669 -0.006337 0.004446 7.99171 3.84635 5.42311 -0.000669 0.006337 0.004446 10.98374 3.84635 3.92563 0.000669 0.006337 -0.004446 20.75238 5.07917 6.04743 0.002675 -0.001689 0.011342 18.12654 5.07917 3.07533 -0.002675 -0.001689 -0.011342 8.17481 2.92216 3.18832 -0.002675 0.001689 -0.011342 10.80064 2.92216 6.16042 0.002675 0.001689 0.011342 20.89586 6.57520 4.11327 0.006851 -0.002418 0.003630 17.98306 6.57520 5.00949 -0.006851 -0.002418 -0.003630 8.03132 1.42613 5.12248 -0.006851 0.002418 -0.003630 10.94413 1.42613 4.22625 0.006851 0.002418 0.003630 20.38166 1.45185 8.85844 0.009070 0.000621 0.000668 18.49726 1.45185 0.26432 -0.009070 0.000621 -0.000668 8.54552 6.54948 0.37731 -0.009070 -0.000621 -0.000668 10.42993 6.54948 8.97142 0.009070 -0.000621 0.000668 21.29667 2.95265 1.23801 0.011650 -0.003987 -0.006564 17.58225 2.95265 7.88475 -0.011650 -0.003987 0.006564 7.63052 5.04868 7.99774 -0.011650 0.003987 0.006564 11.34493 5.04868 1.35099 0.011650 0.003987 -0.006564 22.82575 5.33481 4.81487 -0.014788 0.004193 -0.002411 16.05316 5.33481 4.30789 0.014788 0.004193 0.002411 6.10143 2.66652 4.42087 0.014788 -0.004193 0.002411 12.87402 2.66652 4.92786 -0.014788 -0.004193 -0.002411 3.39934 2.68766 0.10438 -0.029059 0.003758 0.000979 15.57611 2.68766 9.24435 0.029059 0.003758 -0.000979 25.52784 5.31367 9.13136 0.029059 -0.003758 -0.000979 13.35108 5.31367 -0.00860 -0.029059 -0.003758 0.000979 0.76608 -0.00000 1.92779 -0.018403 -0.000000 0.006765 18.20937 -0.00000 7.42094 0.018403 0.000000 -0.006765 10.01488 -0.00000 6.63669 -0.007306 0.000000 -0.013053 8.96056 -0.00000 2.71205 0.007306 -0.000000 0.013053 3.63753 2.72238 6.09942 -0.004343 0.002720 0.010385 15.33792 2.72238 3.24931 0.004343 0.002720 -0.010385 25.28965 5.27895 3.13633 0.004343 -0.002720 -0.010385 13.58926 5.27895 5.98644 -0.004343 -0.002720 0.010385 20.43974 5.83271 1.47036 -0.006072 -0.014096 0.004190 18.43918 5.83271 7.65240 0.006072 -0.014096 -0.004190 8.48745 2.16862 7.76539 0.006072 0.014096 -0.004190 10.48800 2.16862 1.58334 -0.006072 0.014096 0.004190 19.81947 2.18410 6.22335 0.015759 -0.004464 -0.004893 19.05945 2.18410 2.89941 -0.015759 -0.004464 0.004893 9.10771 5.81723 3.01240 -0.015759 0.004464 0.004893 9.86774 5.81723 6.33633 0.015759 0.004464 -0.004893 3.61273 3.00154 3.18035 -0.003007 -0.002954 0.000916 15.36272 3.00154 6.16839 0.003007 -0.002954 -0.000916 25.31446 4.99979 6.05540 0.003007 0.002954 -0.000916 13.56446 4.99979 3.06736 -0.003007 0.002954 0.000916 12.27878 -0.00000 7.93149 0.003627 0.000000 -0.004242 6.69667 -0.00000 1.41725 -0.003627 -0.000000 0.004242 1.73632 -0.00000 2.09107 -0.010164 -0.000000 0.015106 17.23913 -0.00000 7.25766 0.010164 0.000000 -0.015106 0.34457 -0.00000 2.80344 -0.000003 0.000000 -0.008091 18.63088 -0.00000 6.54529 0.000003 -0.000000 0.008091 10.93006 -0.00000 7.03845 -0.013402 -0.000000 0.008362 8.04539 -0.00000 2.31029 0.013402 0.000000 -0.008362 9.41675 -0.00000 7.40254 0.017039 0.000000 -0.000948 9.55870 -0.00000 1.94619 -0.017039 -0.000000 0.000948 4.24724 2.42235 6.84061 0.011671 0.003423 0.008110 14.72821 2.42235 2.50813 -0.011671 0.003423 -0.008110 24.67994 5.57898 2.39514 -0.011671 -0.003423 -0.008110 14.19897 5.57898 6.72762 0.011671 -0.003423 0.008110 3.10380 1.92127 5.85931 0.001358 -0.001541 0.005099 15.87165 1.92127 3.48942 -0.001358 -0.001541 -0.005099 25.82338 6.08006 3.37644 -0.001358 0.001541 -0.005099 13.05553 6.08006 5.74632 0.001358 0.001541 0.005099 21.32424 5.78251 1.03176 -0.002702 0.003569 0.008289 17.55468 5.78251 8.09100 0.002702 0.003569 -0.008289 7.60295 2.21882 8.20399 0.002702 -0.003569 -0.008289 11.37250 2.21882 1.14474 -0.002702 -0.003569 0.008289 20.63555 6.27268 2.33367 -0.003937 -0.001916 0.001261 18.24337 6.27268 6.78910 0.003937 -0.001916 -0.001261 8.29164 1.72865 6.90208 0.003937 0.001916 -0.001261 10.68381 1.72865 2.44665 -0.003937 0.001916 0.001261 20.49114 2.10593 5.52152 0.004445 0.017005 -0.025083 18.38777 2.10593 3.60124 -0.004445 0.017005 0.025083 8.43604 5.89539 3.71423 -0.004445 -0.017005 0.025083 10.53941 5.89539 5.63451 0.004445 -0.017005 -0.025083 20.16873 1.69436 7.00659 -0.002240 -0.006698 0.003697 18.71018 1.69436 2.11617 0.002240 -0.006698 -0.003697 8.75845 6.30697 2.22916 0.002240 0.006698 -0.003697 10.21700 6.30697 7.11957 -0.002240 0.006698 0.003697 3.69048 2.01927 3.09244 0.003263 -0.004986 0.004139 15.28497 2.01927 6.25629 -0.003263 -0.004986 -0.004139 25.23671 5.98206 6.14331 -0.003263 0.004986 -0.004139 13.64221 5.98206 2.97945 0.003263 0.004986 0.004139 22.67691 3.21953 2.48341 -0.003572 -0.004228 0.002455 16.20201 3.21953 6.63935 0.003572 -0.004228 -0.002455 6.25027 4.78180 6.75234 0.003572 0.004228 -0.002455 12.72518 4.78180 2.59639 -0.003572 0.004228 0.002455 13.22581 -0.00000 7.63538 0.010001 0.000000 -0.009624 5.74964 -0.00000 1.71335 -0.010001 -0.000000 0.009624 12.25591 -0.00000 8.91215 -0.000713 0.000000 -0.002525 6.71954 -0.00000 0.43659 0.000713 -0.000000 0.002525 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7275450205 eV energy without entropy= -689.7275450205 energy(sigma->0) = -689.72754502 d Force = 0.3116565E-03[ 0.269E-03, 0.354E-03] d Energy = 0.3252844E-03-0.136E-04 d Force = 0.2682061E+00[ 0.268E+00, 0.268E+00] d Ewald = 0.5575972E+00-0.289E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000325 1 .order -0.000327 -0.000373 -0.000282 (g-gl).g = 0.148E-02 g.g = 0.164E-02 gl.gl = 0.232E-02 g(Force) = 0.155E-02 g(Stress)= 0.876E-04 ortho = 0.101E-03 gamma = 0.63724 trial = 0.21848 opt step = 0.87393 (harmonic = 0.89478) maximal distance =0.00238325 next E = -689.727983 (d E = -0.00076) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.1512007E-02 (-0.2602840E-01) number of electron 560.0000026 magnetization augmentation part 35.0884076 magnetization free energy = -0.677339258319E+03 energy without entropy= -0.677339258319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4007141E-03 (-0.6026504E-03) number of electron 560.0000026 magnetization augmentation part 35.0929815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1049 1.1049 free energy = -0.677339659033E+03 energy without entropy= -0.677339659033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.7190047E-04 (-0.2126643E-04) number of electron 560.0000026 magnetization augmentation part 35.0944229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4087 1.0977 1.7196 free energy = -0.677339587133E+03 energy without entropy= -0.677339587133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1370466E-04 (-0.7782742E-05) number of electron 560.0000026 magnetization augmentation part 35.0937059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4271 2.2495 1.0159 1.0159 free energy = -0.677339573428E+03 energy without entropy= -0.677339573428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) :-0.1860390E-05 (-0.1132762E-05) number of electron 560.0000026 magnetization augmentation part 35.0937059 magnetization free energy = -0.677339575288E+03 energy without entropy= -0.677339575288E+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 -35.4971 2 -35.4971 3 -35.1416 4 -35.1416 5 -35.0401 6 -35.0401 7 -35.0401 8 -35.0401 9 -39.0907 10 -39.1751 11 -39.0302 12 -39.0302 13 -39.0314 14 -39.0314 15 -39.0314 16 -39.0314 17 -95.1208 18 -95.1208 19 -95.1208 20 -95.1208 21 -94.8554 22 -94.8554 23 -94.8554 24 -94.8554 25 -93.8626 26 -93.8626 27 -93.3483 28 -93.3483 29 -93.2201 30 -93.2201 31 -93.2201 32 -93.2201 33 -74.4138 34 -74.4138 35 -74.4138 36 -74.4138 37 -74.6145 38 -74.6145 39 -74.6145 40 -74.6145 41 -74.6089 42 -74.6089 43 -74.6089 44 -74.6089 45 -74.7996 46 -74.7996 47 -74.7996 48 -74.7996 49 -74.6066 50 -74.6066 51 -74.6066 52 -74.6066 53 -74.5032 54 -74.5032 55 -74.5032 56 -74.5032 57 -74.6963 58 -74.6963 59 -74.6963 60 -74.6963 61 -74.1858 62 -74.1858 63 -74.1858 64 -74.1858 65 -75.1792 66 -75.1792 67 -74.8402 68 -74.8402 69 -75.0921 70 -75.0921 71 -75.0921 72 -75.0921 73 -74.8522 74 -74.8522 75 -74.8522 76 -74.8522 77 -75.2880 78 -75.2880 79 -75.2880 80 -75.2880 81 -75.1231 82 -75.1231 83 -75.1231 84 -75.1231 85 -75.0461 86 -75.0461 87 -38.7064 88 -38.7064 89 -39.0882 90 -39.0882 91 -37.9986 92 -37.9986 93 -38.9206 94 -38.9206 95 -38.2530 96 -38.2530 97 -38.2530 98 -38.2530 99 -38.5597 100 -38.5598 101 -38.5597 102 -38.5598 103 -38.2607 104 -38.2607 105 -38.2607 106 -38.2607 107 -38.4893 108 -38.4893 109 -38.4893 110 -38.4893 111 -39.0481 112 -39.0481 113 -39.0481 114 -39.0481 115 -38.7350 116 -38.7350 117 -38.7350 118 -38.7350 119 -38.6223 120 -38.6223 121 -38.6223 122 -38.6223 123 -38.4732 124 -38.4732 125 -38.4732 126 -38.4732 127 -38.5617 128 -38.5617 129 -38.7167 130 -38.7167 E-fermi : -0.2230 XC(G=0): -8.5477 alpha+bet : -7.7361 Fermi energy: -0.2229984704 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2143 2.00000 2 -28.2142 2.00000 3 -27.8758 2.00000 4 -27.8757 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7636 2.00000 8 -27.7635 2.00000 9 -23.5520 2.00000 10 -23.5429 2.00000 11 -23.4872 2.00000 12 -23.4841 2.00000 13 -23.2585 2.00000 14 -23.2528 2.00000 15 -23.1978 2.00000 16 -23.1933 2.00000 17 -20.0687 2.00000 18 -20.0444 2.00000 19 -20.0013 2.00000 20 -19.9808 2.00000 21 -19.9144 2.00000 22 -19.8927 2.00000 23 -19.8897 2.00000 24 -19.8870 2.00000 25 -19.8243 2.00000 26 -19.8066 2.00000 27 -19.8005 2.00000 28 -19.7997 2.00000 29 -19.7063 2.00000 30 -19.7030 2.00000 31 -19.6765 2.00000 32 -19.6710 2.00000 33 -19.6641 2.00000 34 -19.6514 2.00000 35 -19.6425 2.00000 36 -19.6392 2.00000 37 -19.4030 2.00000 38 -19.3620 2.00000 39 -19.3471 2.00000 40 -19.3425 2.00000 41 -19.3124 2.00000 42 -19.3113 2.00000 43 -19.2959 2.00000 44 -19.2924 2.00000 45 -19.2735 2.00000 46 -19.2710 2.00000 47 -19.2148 2.00000 48 -19.2106 2.00000 49 -19.1906 2.00000 50 -19.1482 2.00000 51 -19.1068 2.00000 52 -19.0771 2.00000 53 -19.0703 2.00000 54 -19.0687 2.00000 55 -19.0173 2.00000 56 -19.0113 2.00000 57 -19.0085 2.00000 58 -19.0029 2.00000 59 -18.9737 2.00000 60 -18.9535 2.00000 61 -18.9164 2.00000 62 -18.8919 2.00000 63 -13.5184 2.00000 64 -13.5170 2.00000 65 -12.9769 2.00000 66 -12.9706 2.00000 67 -12.9265 2.00000 68 -12.9234 2.00000 69 -12.8372 2.00000 70 -12.8340 2.00000 71 -11.7181 2.00000 72 -11.7180 2.00000 73 -11.7150 2.00000 74 -11.7132 2.00000 75 -11.6879 2.00000 76 -11.6878 2.00000 77 -11.4093 2.00000 78 -11.4058 2.00000 79 -11.3793 2.00000 80 -11.3757 2.00000 81 -11.3697 2.00000 82 -11.3697 2.00000 83 -11.3455 2.00000 84 -11.3388 2.00000 85 -11.3154 2.00000 86 -11.3109 2.00000 87 -11.2857 2.00000 88 -11.2820 2.00000 89 -11.2591 2.00000 90 -11.2555 2.00000 91 -11.2546 2.00000 92 -11.2541 2.00000 93 -11.2431 2.00000 94 -11.2417 2.00000 95 -9.5913 2.00000 96 -9.4208 2.00000 97 -9.3878 2.00000 98 -9.2459 2.00000 99 -9.2176 2.00000 100 -9.0065 2.00000 101 -8.9990 2.00000 102 -8.8460 2.00000 103 -8.1091 2.00000 104 -7.9827 2.00000 105 -7.8922 2.00000 106 -7.8458 2.00000 107 -7.8330 2.00000 108 -7.8123 2.00000 109 -7.7658 2.00000 110 -7.7565 2.00000 111 -7.7281 2.00000 112 -7.6443 2.00000 113 -7.6413 2.00000 114 -7.6199 2.00000 115 -7.5888 2.00000 116 -7.5634 2.00000 117 -7.5435 2.00000 118 -7.5117 2.00000 119 -7.4722 2.00000 120 -7.4646 2.00000 121 -7.4013 2.00000 122 -7.3221 2.00000 123 -7.3176 2.00000 124 -7.1975 2.00000 125 -7.1269 2.00000 126 -7.1135 2.00000 127 -7.0878 2.00000 128 -7.0203 2.00000 129 -6.9131 2.00000 130 -6.8775 2.00000 131 -6.7796 2.00000 132 -6.7693 2.00000 133 -6.7336 2.00000 134 -6.7206 2.00000 135 -6.6750 2.00000 136 -6.6273 2.00000 137 -6.5302 2.00000 138 -6.5139 2.00000 139 -6.5023 2.00000 140 -6.3888 2.00000 141 -6.3761 2.00000 142 -6.3653 2.00000 143 -6.2394 2.00000 144 -6.2316 2.00000 145 -6.0887 2.00000 146 -6.0862 2.00000 147 -5.8978 2.00000 148 -5.8583 2.00000 149 -5.4930 2.00000 150 -5.4584 2.00000 151 -5.3049 2.00000 152 -5.2814 2.00000 153 -5.0910 2.00000 154 -5.0367 2.00000 155 -5.0283 2.00000 156 -4.9768 2.00000 157 -4.9634 2.00000 158 -4.8114 2.00000 159 -4.7102 2.00000 160 -4.6922 2.00000 161 -4.6843 2.00000 162 -4.5757 2.00000 163 -4.5665 2.00000 164 -4.5196 2.00000 165 -4.4701 2.00000 166 -4.4446 2.00000 167 -4.2859 2.00000 168 -4.2713 2.00000 169 -3.9269 2.00000 170 -3.8491 2.00000 171 -3.8242 2.00000 172 -3.7817 2.00000 173 -3.7536 2.00000 174 -3.7285 2.00000 175 -3.6464 2.00000 176 -3.6138 2.00000 177 -3.5991 2.00000 178 -3.5801 2.00000 179 -3.5379 2.00000 180 -3.4882 2.00000 181 -3.4003 2.00000 182 -3.3996 2.00000 183 -3.3994 2.00000 184 -3.3715 2.00000 185 -3.3277 2.00000 186 -3.3152 2.00000 187 -3.2898 2.00000 188 -3.2583 2.00000 189 -3.2574 2.00000 190 -3.2344 2.00000 191 -3.1728 2.00000 192 -3.1270 2.00000 193 -3.1032 2.00000 194 -3.0825 2.00000 195 -3.0515 2.00000 196 -2.9799 2.00000 197 -2.9754 2.00000 198 -2.9549 2.00000 199 -2.9412 2.00000 200 -2.8902 2.00000 201 -2.8727 2.00000 202 -2.7990 2.00000 203 -2.7417 2.00000 204 -2.7325 2.00000 205 -2.7195 2.00000 206 -2.6956 2.00000 207 -2.6745 2.00000 208 -2.6539 2.00000 209 -2.5444 2.00000 210 -2.5299 2.00000 211 -2.4328 2.00000 212 -2.4016 2.00000 213 -2.3887 2.00000 214 -2.3853 2.00000 215 -2.3138 2.00000 216 -2.3130 2.00000 217 -2.2973 2.00000 218 -2.2378 2.00000 219 -2.2134 2.00000 220 -2.1407 2.00000 221 -2.0778 2.00000 222 -2.0751 2.00000 223 -2.0543 2.00000 224 -1.9334 2.00000 225 -1.9296 2.00000 226 -1.9163 2.00000 227 -1.9049 2.00000 228 -1.8836 2.00000 229 -1.6888 2.00000 230 -1.6845 2.00000 231 -1.6688 2.00000 232 -1.6572 2.00000 233 -1.6221 2.00000 234 -1.6183 2.00000 235 -1.5417 2.00000 236 -1.5118 2.00000 237 -1.4183 2.00000 238 -1.4181 2.00000 239 -1.3946 2.00000 240 -1.3418 2.00000 241 -1.3097 2.00000 242 -1.3087 2.00000 243 -1.3036 2.00000 244 -1.2979 2.00000 245 -1.2736 2.00000 246 -1.2272 2.00000 247 -1.2211 2.00000 248 -1.2006 2.00000 249 -1.1964 2.00000 250 -1.1653 2.00000 251 -1.1412 2.00000 252 -1.1136 2.00000 253 -1.1048 2.00000 254 -1.0768 2.00000 255 -1.0762 2.00000 256 -1.0619 2.00000 257 -1.0408 2.00000 258 -1.0315 2.00000 259 -1.0269 2.00000 260 -1.0155 2.00000 261 -0.9881 2.00000 262 -0.9802 2.00000 263 -0.9732 2.00000 264 -0.9706 2.00000 265 -0.9691 2.00000 266 -0.9572 2.00000 267 -0.9015 2.00000 268 -0.8877 2.00000 269 -0.8683 2.00000 270 -0.8527 2.00000 271 -0.8096 2.00000 272 -0.8064 2.00000 273 -0.8029 2.00000 274 -0.7829 2.00000 275 -0.7108 2.00000 276 -0.7092 2.00000 277 -0.6998 2.00000 278 -0.6890 2.00000 279 -0.4876 2.00000 280 -0.4784 2.00000 281 4.4790 0.00000 282 5.6220 0.00000 283 5.7939 0.00000 284 6.1158 0.00000 285 6.2213 0.00000 286 6.3831 0.00000 287 6.4559 0.00000 288 6.5034 0.00000 289 6.6395 0.00000 290 6.7468 0.00000 291 6.8357 0.00000 292 6.9342 0.00000 293 6.9844 0.00000 294 7.0245 0.00000 295 7.1646 0.00000 296 7.1677 0.00000 297 7.1709 0.00000 298 7.2678 0.00000 299 7.3769 0.00000 300 7.4767 0.00000 301 7.5012 0.00000 302 7.5185 0.00000 303 7.5801 0.00000 304 7.5939 0.00000 305 7.6003 0.00000 306 7.6100 0.00000 307 7.6374 0.00000 308 7.7423 0.00000 309 7.7550 0.00000 310 7.8034 0.00000 311 7.8289 0.00000 312 7.8412 0.00000 313 7.8729 0.00000 314 7.9540 0.00000 315 7.9604 0.00000 316 7.9674 0.00000 317 7.9975 0.00000 318 8.0018 0.00000 319 8.0304 0.00000 320 8.0681 0.00000 321 8.0906 0.00000 322 8.1068 0.00000 323 8.1526 0.00000 324 8.2300 0.00000 325 8.2678 0.00000 326 8.2722 0.00000 327 8.2830 0.00000 328 8.3232 0.00000 329 8.3847 0.00000 330 8.4278 0.00000 331 8.4615 0.00000 332 8.4986 0.00000 333 8.5220 0.00000 334 8.5318 0.00000 335 8.5343 0.00000 336 8.5701 0.00000 337 8.6106 0.00000 338 8.6186 0.00000 339 8.7067 0.00000 340 8.7234 0.00000 341 8.7454 0.00000 342 8.7577 0.00000 343 8.7870 0.00000 344 8.8046 0.00000 345 8.8105 0.00000 346 8.8630 0.00000 347 8.8966 0.00000 348 8.9406 0.00000 349 8.9529 0.00000 350 9.0385 0.00000 351 9.0471 0.00000 352 9.0673 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2143 2.00000 2 -28.2142 2.00000 3 -27.8757 2.00000 4 -27.8757 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7636 2.00000 8 -27.7636 2.00000 9 -23.5512 2.00000 10 -23.5437 2.00000 11 -23.4880 2.00000 12 -23.4832 2.00000 13 -23.2589 2.00000 14 -23.2523 2.00000 15 -23.1973 2.00000 16 -23.1937 2.00000 17 -20.0686 2.00000 18 -20.0439 2.00000 19 -20.0016 2.00000 20 -19.9820 2.00000 21 -19.9096 2.00000 22 -19.8967 2.00000 23 -19.8905 2.00000 24 -19.8851 2.00000 25 -19.8251 2.00000 26 -19.8073 2.00000 27 -19.8005 2.00000 28 -19.7999 2.00000 29 -19.7049 2.00000 30 -19.7043 2.00000 31 -19.6802 2.00000 32 -19.6682 2.00000 33 -19.6614 2.00000 34 -19.6508 2.00000 35 -19.6467 2.00000 36 -19.6371 2.00000 37 -19.4005 2.00000 38 -19.3641 2.00000 39 -19.3473 2.00000 40 -19.3444 2.00000 41 -19.3168 2.00000 42 -19.3072 2.00000 43 -19.2953 2.00000 44 -19.2934 2.00000 45 -19.2737 2.00000 46 -19.2686 2.00000 47 -19.2210 2.00000 48 -19.2071 2.00000 49 -19.1829 2.00000 50 -19.1538 2.00000 51 -19.1055 2.00000 52 -19.0772 2.00000 53 -19.0700 2.00000 54 -19.0698 2.00000 55 -19.0179 2.00000 56 -19.0109 2.00000 57 -19.0086 2.00000 58 -19.0021 2.00000 59 -18.9738 2.00000 60 -18.9533 2.00000 61 -18.9164 2.00000 62 -18.8921 2.00000 63 -13.5177 2.00000 64 -13.5176 2.00000 65 -12.9741 2.00000 66 -12.9736 2.00000 67 -12.9251 2.00000 68 -12.9247 2.00000 69 -12.8356 2.00000 70 -12.8353 2.00000 71 -11.7183 2.00000 72 -11.7179 2.00000 73 -11.7144 2.00000 74 -11.7138 2.00000 75 -11.6879 2.00000 76 -11.6878 2.00000 77 -11.4077 2.00000 78 -11.4076 2.00000 79 -11.3788 2.00000 80 -11.3785 2.00000 81 -11.3687 2.00000 82 -11.3683 2.00000 83 -11.3426 2.00000 84 -11.3425 2.00000 85 -11.3129 2.00000 86 -11.3128 2.00000 87 -11.2838 2.00000 88 -11.2837 2.00000 89 -11.2578 2.00000 90 -11.2574 2.00000 91 -11.2544 2.00000 92 -11.2542 2.00000 93 -11.2424 2.00000 94 -11.2424 2.00000 95 -9.5784 2.00000 96 -9.4561 2.00000 97 -9.3717 2.00000 98 -9.2563 2.00000 99 -9.1766 2.00000 100 -9.0611 2.00000 101 -8.9624 2.00000 102 -8.8543 2.00000 103 -8.1005 2.00000 104 -7.9841 2.00000 105 -7.9303 2.00000 106 -7.8326 2.00000 107 -7.8169 2.00000 108 -7.8064 2.00000 109 -7.7643 2.00000 110 -7.7636 2.00000 111 -7.7012 2.00000 112 -7.6993 2.00000 113 -7.5961 2.00000 114 -7.5940 2.00000 115 -7.5880 2.00000 116 -7.5802 2.00000 117 -7.5375 2.00000 118 -7.5315 2.00000 119 -7.4721 2.00000 120 -7.4640 2.00000 121 -7.3892 2.00000 122 -7.3384 2.00000 123 -7.2752 2.00000 124 -7.2120 2.00000 125 -7.1615 2.00000 126 -7.1204 2.00000 127 -7.0908 2.00000 128 -7.0771 2.00000 129 -6.8608 2.00000 130 -6.8471 2.00000 131 -6.8125 2.00000 132 -6.7682 2.00000 133 -6.7235 2.00000 134 -6.6786 2.00000 135 -6.6776 2.00000 136 -6.6272 2.00000 137 -6.5678 2.00000 138 -6.5326 2.00000 139 -6.4799 2.00000 140 -6.3921 2.00000 141 -6.3747 2.00000 142 -6.3674 2.00000 143 -6.2354 2.00000 144 -6.2333 2.00000 145 -6.0954 2.00000 146 -6.0775 2.00000 147 -5.8897 2.00000 148 -5.8669 2.00000 149 -5.4820 2.00000 150 -5.4664 2.00000 151 -5.3240 2.00000 152 -5.2778 2.00000 153 -5.0703 2.00000 154 -5.0544 2.00000 155 -5.0272 2.00000 156 -4.9749 2.00000 157 -4.8998 2.00000 158 -4.8675 2.00000 159 -4.7141 2.00000 160 -4.7091 2.00000 161 -4.6178 2.00000 162 -4.5943 2.00000 163 -4.5580 2.00000 164 -4.5398 2.00000 165 -4.4703 2.00000 166 -4.4610 2.00000 167 -4.2937 2.00000 168 -4.2678 2.00000 169 -3.9372 2.00000 170 -3.8644 2.00000 171 -3.8027 2.00000 172 -3.7801 2.00000 173 -3.7504 2.00000 174 -3.7189 2.00000 175 -3.6673 2.00000 176 -3.6448 2.00000 177 -3.5775 2.00000 178 -3.5710 2.00000 179 -3.5361 2.00000 180 -3.5114 2.00000 181 -3.4049 2.00000 182 -3.3972 2.00000 183 -3.3769 2.00000 184 -3.3574 2.00000 185 -3.3133 2.00000 186 -3.3092 2.00000 187 -3.2950 2.00000 188 -3.2855 2.00000 189 -3.2470 2.00000 190 -3.2301 2.00000 191 -3.1822 2.00000 192 -3.1038 2.00000 193 -3.0981 2.00000 194 -3.0686 2.00000 195 -3.0500 2.00000 196 -3.0195 2.00000 197 -3.0092 2.00000 198 -2.9752 2.00000 199 -2.9197 2.00000 200 -2.8685 2.00000 201 -2.8337 2.00000 202 -2.8198 2.00000 203 -2.7284 2.00000 204 -2.7280 2.00000 205 -2.7116 2.00000 206 -2.7016 2.00000 207 -2.6729 2.00000 208 -2.6590 2.00000 209 -2.5543 2.00000 210 -2.5232 2.00000 211 -2.4248 2.00000 212 -2.4222 2.00000 213 -2.3692 2.00000 214 -2.3636 2.00000 215 -2.3238 2.00000 216 -2.3100 2.00000 217 -2.3017 2.00000 218 -2.2672 2.00000 219 -2.2238 2.00000 220 -2.1199 2.00000 221 -2.0940 2.00000 222 -2.0639 2.00000 223 -2.0439 2.00000 224 -1.9387 2.00000 225 -1.9351 2.00000 226 -1.9163 2.00000 227 -1.9067 2.00000 228 -1.8927 2.00000 229 -1.6879 2.00000 230 -1.6853 2.00000 231 -1.6575 2.00000 232 -1.6474 2.00000 233 -1.6377 2.00000 234 -1.5896 2.00000 235 -1.5319 2.00000 236 -1.5314 2.00000 237 -1.4336 2.00000 238 -1.4130 2.00000 239 -1.3941 2.00000 240 -1.3367 2.00000 241 -1.3338 2.00000 242 -1.3084 2.00000 243 -1.2855 2.00000 244 -1.2802 2.00000 245 -1.2706 2.00000 246 -1.2410 2.00000 247 -1.2281 2.00000 248 -1.2157 2.00000 249 -1.1849 2.00000 250 -1.1564 2.00000 251 -1.1448 2.00000 252 -1.1196 2.00000 253 -1.1101 2.00000 254 -1.1075 2.00000 255 -1.0667 2.00000 256 -1.0643 2.00000 257 -1.0503 2.00000 258 -1.0251 2.00000 259 -1.0203 2.00000 260 -0.9999 2.00000 261 -0.9996 2.00000 262 -0.9773 2.00000 263 -0.9623 2.00000 264 -0.9613 2.00000 265 -0.9409 2.00000 266 -0.9247 2.00000 267 -0.9176 2.00000 268 -0.9092 2.00000 269 -0.8754 2.00000 270 -0.8657 2.00000 271 -0.8405 2.00000 272 -0.8082 2.00000 273 -0.8041 2.00000 274 -0.7775 2.00000 275 -0.7244 2.00000 276 -0.7054 2.00000 277 -0.6946 2.00000 278 -0.6580 2.00000 279 -0.4964 2.00000 280 -0.4863 2.00000 281 4.8333 0.00000 282 4.9914 0.00000 283 5.9073 0.00000 284 5.9866 0.00000 285 6.2686 0.00000 286 6.4467 0.00000 287 6.4653 0.00000 288 6.5422 0.00000 289 6.7003 0.00000 290 6.8014 0.00000 291 6.9442 0.00000 292 7.0208 0.00000 293 7.0788 0.00000 294 7.0881 0.00000 295 7.0939 0.00000 296 7.2039 0.00000 297 7.2325 0.00000 298 7.3390 0.00000 299 7.3601 0.00000 300 7.3685 0.00000 301 7.4354 0.00000 302 7.4468 0.00000 303 7.5401 0.00000 304 7.5898 0.00000 305 7.6153 0.00000 306 7.6603 0.00000 307 7.6935 0.00000 308 7.7052 0.00000 309 7.7162 0.00000 310 7.7674 0.00000 311 7.7783 0.00000 312 7.8218 0.00000 313 7.8541 0.00000 314 7.8693 0.00000 315 7.9072 0.00000 316 7.9452 0.00000 317 7.9677 0.00000 318 8.0216 0.00000 319 8.0411 0.00000 320 8.0714 0.00000 321 8.1071 0.00000 322 8.1650 0.00000 323 8.1656 0.00000 324 8.2156 0.00000 325 8.2686 0.00000 326 8.2793 0.00000 327 8.3068 0.00000 328 8.3126 0.00000 329 8.3801 0.00000 330 8.3827 0.00000 331 8.3930 0.00000 332 8.4434 0.00000 333 8.4778 0.00000 334 8.5149 0.00000 335 8.5663 0.00000 336 8.6003 0.00000 337 8.6057 0.00000 338 8.6480 0.00000 339 8.6982 0.00000 340 8.7435 0.00000 341 8.7635 0.00000 342 8.7653 0.00000 343 8.7899 0.00000 344 8.8071 0.00000 345 8.8161 0.00000 346 8.8647 0.00000 347 8.9273 0.00000 348 8.9722 0.00000 349 8.9745 0.00000 350 9.0069 0.00000 351 9.0258 0.00000 352 9.0554 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2142 2.00000 2 -28.2142 2.00000 3 -27.8758 2.00000 4 -27.8757 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7636 2.00000 8 -27.7635 2.00000 9 -23.5505 2.00000 10 -23.5444 2.00000 11 -23.4888 2.00000 12 -23.4824 2.00000 13 -23.2593 2.00000 14 -23.2519 2.00000 15 -23.1969 2.00000 16 -23.1941 2.00000 17 -20.0689 2.00000 18 -20.0441 2.00000 19 -20.0011 2.00000 20 -19.9810 2.00000 21 -19.9037 2.00000 22 -19.8971 2.00000 23 -19.8960 2.00000 24 -19.8864 2.00000 25 -19.8264 2.00000 26 -19.8051 2.00000 27 -19.8030 2.00000 28 -19.7987 2.00000 29 -19.7057 2.00000 30 -19.7029 2.00000 31 -19.6824 2.00000 32 -19.6622 2.00000 33 -19.6620 2.00000 34 -19.6546 2.00000 35 -19.6475 2.00000 36 -19.6354 2.00000 37 -19.3979 2.00000 38 -19.3658 2.00000 39 -19.3475 2.00000 40 -19.3459 2.00000 41 -19.3215 2.00000 42 -19.3033 2.00000 43 -19.2970 2.00000 44 -19.2912 2.00000 45 -19.2741 2.00000 46 -19.2672 2.00000 47 -19.2266 2.00000 48 -19.1990 2.00000 49 -19.1786 2.00000 50 -19.1600 2.00000 51 -19.1067 2.00000 52 -19.0772 2.00000 53 -19.0697 2.00000 54 -19.0694 2.00000 55 -19.0184 2.00000 56 -19.0108 2.00000 57 -19.0087 2.00000 58 -19.0013 2.00000 59 -18.9740 2.00000 60 -18.9531 2.00000 61 -18.9164 2.00000 62 -18.8923 2.00000 63 -13.5183 2.00000 64 -13.5170 2.00000 65 -12.9767 2.00000 66 -12.9710 2.00000 67 -12.9260 2.00000 68 -12.9235 2.00000 69 -12.8375 2.00000 70 -12.8335 2.00000 71 -11.7186 2.00000 72 -11.7178 2.00000 73 -11.7143 2.00000 74 -11.7139 2.00000 75 -11.6880 2.00000 76 -11.6877 2.00000 77 -11.4091 2.00000 78 -11.4060 2.00000 79 -11.3790 2.00000 80 -11.3765 2.00000 81 -11.3705 2.00000 82 -11.3692 2.00000 83 -11.3459 2.00000 84 -11.3383 2.00000 85 -11.3150 2.00000 86 -11.3117 2.00000 87 -11.2859 2.00000 88 -11.2817 2.00000 89 -11.2595 2.00000 90 -11.2550 2.00000 91 -11.2548 2.00000 92 -11.2542 2.00000 93 -11.2432 2.00000 94 -11.2418 2.00000 95 -9.5913 2.00000 96 -9.4148 2.00000 97 -9.3788 2.00000 98 -9.2327 2.00000 99 -9.2218 2.00000 100 -9.0405 2.00000 101 -9.0299 2.00000 102 -8.8015 2.00000 103 -8.1023 2.00000 104 -7.9902 2.00000 105 -7.9087 2.00000 106 -7.8598 2.00000 107 -7.8241 2.00000 108 -7.8042 2.00000 109 -7.7768 2.00000 110 -7.7623 2.00000 111 -7.7233 2.00000 112 -7.6252 2.00000 113 -7.6124 2.00000 114 -7.6105 2.00000 115 -7.5920 2.00000 116 -7.5665 2.00000 117 -7.5375 2.00000 118 -7.5206 2.00000 119 -7.4691 2.00000 120 -7.4471 2.00000 121 -7.3860 2.00000 122 -7.3657 2.00000 123 -7.3230 2.00000 124 -7.2168 2.00000 125 -7.1172 2.00000 126 -7.1171 2.00000 127 -7.0925 2.00000 128 -7.0277 2.00000 129 -6.9487 2.00000 130 -6.8867 2.00000 131 -6.7438 2.00000 132 -6.7422 2.00000 133 -6.7338 2.00000 134 -6.6896 2.00000 135 -6.6503 2.00000 136 -6.6448 2.00000 137 -6.5753 2.00000 138 -6.5425 2.00000 139 -6.4850 2.00000 140 -6.3830 2.00000 141 -6.3750 2.00000 142 -6.3605 2.00000 143 -6.2437 2.00000 144 -6.2279 2.00000 145 -6.1049 2.00000 146 -6.0658 2.00000 147 -5.8817 2.00000 148 -5.8758 2.00000 149 -5.5148 2.00000 150 -5.4159 2.00000 151 -5.3439 2.00000 152 -5.2746 2.00000 153 -5.0890 2.00000 154 -5.0627 2.00000 155 -4.9859 2.00000 156 -4.9809 2.00000 157 -4.9253 2.00000 158 -4.8209 2.00000 159 -4.7569 2.00000 160 -4.7030 2.00000 161 -4.6307 2.00000 162 -4.5804 2.00000 163 -4.5653 2.00000 164 -4.5109 2.00000 165 -4.4823 2.00000 166 -4.4692 2.00000 167 -4.2985 2.00000 168 -4.2651 2.00000 169 -3.9533 2.00000 170 -3.8418 2.00000 171 -3.8246 2.00000 172 -3.7802 2.00000 173 -3.7443 2.00000 174 -3.7342 2.00000 175 -3.6343 2.00000 176 -3.6190 2.00000 177 -3.6111 2.00000 178 -3.5529 2.00000 179 -3.5377 2.00000 180 -3.5233 2.00000 181 -3.4346 2.00000 182 -3.3907 2.00000 183 -3.3775 2.00000 184 -3.3570 2.00000 185 -3.3282 2.00000 186 -3.3023 2.00000 187 -3.2883 2.00000 188 -3.2731 2.00000 189 -3.2388 2.00000 190 -3.2265 2.00000 191 -3.1812 2.00000 192 -3.1382 2.00000 193 -3.1062 2.00000 194 -3.0681 2.00000 195 -3.0304 2.00000 196 -3.0072 2.00000 197 -3.0001 2.00000 198 -2.9481 2.00000 199 -2.9274 2.00000 200 -2.8638 2.00000 201 -2.8458 2.00000 202 -2.7966 2.00000 203 -2.7331 2.00000 204 -2.7282 2.00000 205 -2.7236 2.00000 206 -2.6979 2.00000 207 -2.6951 2.00000 208 -2.6441 2.00000 209 -2.5668 2.00000 210 -2.5148 2.00000 211 -2.4497 2.00000 212 -2.4048 2.00000 213 -2.3564 2.00000 214 -2.3556 2.00000 215 -2.3481 2.00000 216 -2.3100 2.00000 217 -2.3062 2.00000 218 -2.2229 2.00000 219 -2.2037 2.00000 220 -2.1578 2.00000 221 -2.0741 2.00000 222 -2.0683 2.00000 223 -2.0587 2.00000 224 -1.9449 2.00000 225 -1.9425 2.00000 226 -1.9308 2.00000 227 -1.9110 2.00000 228 -1.8851 2.00000 229 -1.6858 2.00000 230 -1.6771 2.00000 231 -1.6539 2.00000 232 -1.6500 2.00000 233 -1.6422 2.00000 234 -1.5879 2.00000 235 -1.5341 2.00000 236 -1.5255 2.00000 237 -1.4291 2.00000 238 -1.4095 2.00000 239 -1.4054 2.00000 240 -1.3616 2.00000 241 -1.3412 2.00000 242 -1.2989 2.00000 243 -1.2932 2.00000 244 -1.2888 2.00000 245 -1.2606 2.00000 246 -1.2581 2.00000 247 -1.2051 2.00000 248 -1.1905 2.00000 249 -1.1823 2.00000 250 -1.1599 2.00000 251 -1.1528 2.00000 252 -1.1169 2.00000 253 -1.1167 2.00000 254 -1.0977 2.00000 255 -1.0623 2.00000 256 -1.0464 2.00000 257 -1.0447 2.00000 258 -1.0358 2.00000 259 -1.0326 2.00000 260 -1.0184 2.00000 261 -1.0046 2.00000 262 -1.0008 2.00000 263 -0.9614 2.00000 264 -0.9446 2.00000 265 -0.9343 2.00000 266 -0.9291 2.00000 267 -0.9230 2.00000 268 -0.8875 2.00000 269 -0.8622 2.00000 270 -0.8559 2.00000 271 -0.8401 2.00000 272 -0.8367 2.00000 273 -0.8040 2.00000 274 -0.7793 2.00000 275 -0.7217 2.00000 276 -0.7122 2.00000 277 -0.6928 2.00000 278 -0.6623 2.00000 279 -0.4933 2.00000 280 -0.4804 2.00000 281 5.0269 0.00000 282 5.1848 0.00000 283 5.2682 0.00000 284 5.7973 0.00000 285 6.3848 0.00000 286 6.4353 0.00000 287 6.6545 0.00000 288 6.7203 0.00000 289 6.8181 0.00000 290 6.8833 0.00000 291 6.9148 0.00000 292 6.9551 0.00000 293 7.0806 0.00000 294 7.1628 0.00000 295 7.1759 0.00000 296 7.1913 0.00000 297 7.2193 0.00000 298 7.2469 0.00000 299 7.2921 0.00000 300 7.3377 0.00000 301 7.4028 0.00000 302 7.5470 0.00000 303 7.5531 0.00000 304 7.6049 0.00000 305 7.6367 0.00000 306 7.6705 0.00000 307 7.7066 0.00000 308 7.7221 0.00000 309 7.7287 0.00000 310 7.7391 0.00000 311 7.8132 0.00000 312 7.8210 0.00000 313 7.8302 0.00000 314 7.8798 0.00000 315 7.8833 0.00000 316 7.9302 0.00000 317 7.9441 0.00000 318 7.9565 0.00000 319 7.9569 0.00000 320 8.0586 0.00000 321 8.0798 0.00000 322 8.1234 0.00000 323 8.2194 0.00000 324 8.2414 0.00000 325 8.2553 0.00000 326 8.2903 0.00000 327 8.3029 0.00000 328 8.3088 0.00000 329 8.3998 0.00000 330 8.4419 0.00000 331 8.4470 0.00000 332 8.4870 0.00000 333 8.5031 0.00000 334 8.5453 0.00000 335 8.5535 0.00000 336 8.5597 0.00000 337 8.5909 0.00000 338 8.6030 0.00000 339 8.6576 0.00000 340 8.6626 0.00000 341 8.7025 0.00000 342 8.7106 0.00000 343 8.7433 0.00000 344 8.8380 0.00000 345 8.8460 0.00000 346 8.8581 0.00000 347 8.8610 0.00000 348 8.9151 0.00000 349 8.9397 0.00000 350 9.0078 0.00000 351 9.0100 0.00000 352 9.0377 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2143 2.00000 2 -28.2142 2.00000 3 -27.8758 2.00000 4 -27.8757 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7636 2.00000 8 -27.7635 2.00000 9 -23.5517 2.00000 10 -23.5426 2.00000 11 -23.4871 2.00000 12 -23.4839 2.00000 13 -23.2588 2.00000 14 -23.2531 2.00000 15 -23.1979 2.00000 16 -23.1934 2.00000 17 -20.0739 2.00000 18 -20.0409 2.00000 19 -20.0173 2.00000 20 -19.9653 2.00000 21 -19.9095 2.00000 22 -19.8932 2.00000 23 -19.8913 2.00000 24 -19.8852 2.00000 25 -19.8210 2.00000 26 -19.8126 2.00000 27 -19.7977 2.00000 28 -19.7972 2.00000 29 -19.7058 2.00000 30 -19.7028 2.00000 31 -19.6820 2.00000 32 -19.6817 2.00000 33 -19.6622 2.00000 34 -19.6510 2.00000 35 -19.6468 2.00000 36 -19.6259 2.00000 37 -19.3977 2.00000 38 -19.3610 2.00000 39 -19.3487 2.00000 40 -19.3420 2.00000 41 -19.3128 2.00000 42 -19.3116 2.00000 43 -19.2963 2.00000 44 -19.2932 2.00000 45 -19.2723 2.00000 46 -19.2644 2.00000 47 -19.2158 2.00000 48 -19.2078 2.00000 49 -19.1949 2.00000 50 -19.1518 2.00000 51 -19.1044 2.00000 52 -19.0803 2.00000 53 -19.0719 2.00000 54 -19.0695 2.00000 55 -19.0174 2.00000 56 -19.0123 2.00000 57 -19.0118 2.00000 58 -19.0028 2.00000 59 -18.9730 2.00000 60 -18.9528 2.00000 61 -18.9165 2.00000 62 -18.8922 2.00000 63 -13.5203 2.00000 64 -13.5198 2.00000 65 -12.9783 2.00000 66 -12.9726 2.00000 67 -12.9184 2.00000 68 -12.9173 2.00000 69 -12.8378 2.00000 70 -12.8328 2.00000 71 -11.7190 2.00000 72 -11.7184 2.00000 73 -11.7152 2.00000 74 -11.7135 2.00000 75 -11.6904 2.00000 76 -11.6898 2.00000 77 -11.4094 2.00000 78 -11.4061 2.00000 79 -11.3801 2.00000 80 -11.3763 2.00000 81 -11.3697 2.00000 82 -11.3694 2.00000 83 -11.3468 2.00000 84 -11.3394 2.00000 85 -11.3153 2.00000 86 -11.3108 2.00000 87 -11.2860 2.00000 88 -11.2819 2.00000 89 -11.2582 2.00000 90 -11.2556 2.00000 91 -11.2553 2.00000 92 -11.2544 2.00000 93 -11.2434 2.00000 94 -11.2413 2.00000 95 -9.5444 2.00000 96 -9.3555 2.00000 97 -9.3403 2.00000 98 -9.2861 2.00000 99 -9.1643 2.00000 100 -9.0847 2.00000 101 -9.0668 2.00000 102 -8.9075 2.00000 103 -8.0626 2.00000 104 -8.0461 2.00000 105 -7.9732 2.00000 106 -7.8435 2.00000 107 -7.8341 2.00000 108 -7.8201 2.00000 109 -7.7579 2.00000 110 -7.7237 2.00000 111 -7.7108 2.00000 112 -7.6608 2.00000 113 -7.6355 2.00000 114 -7.6162 2.00000 115 -7.6078 2.00000 116 -7.5663 2.00000 117 -7.5274 2.00000 118 -7.5005 2.00000 119 -7.4537 2.00000 120 -7.4432 2.00000 121 -7.4248 2.00000 122 -7.3061 2.00000 123 -7.3054 2.00000 124 -7.2319 2.00000 125 -7.1865 2.00000 126 -7.0909 2.00000 127 -7.0207 2.00000 128 -7.0108 2.00000 129 -6.8660 2.00000 130 -6.8613 2.00000 131 -6.8224 2.00000 132 -6.7759 2.00000 133 -6.6981 2.00000 134 -6.6960 2.00000 135 -6.6730 2.00000 136 -6.6364 2.00000 137 -6.5171 2.00000 138 -6.4915 2.00000 139 -6.4713 2.00000 140 -6.4279 2.00000 141 -6.4152 2.00000 142 -6.3021 2.00000 143 -6.2985 2.00000 144 -6.2670 2.00000 145 -6.0908 2.00000 146 -6.0793 2.00000 147 -5.8919 2.00000 148 -5.8555 2.00000 149 -5.4983 2.00000 150 -5.4339 2.00000 151 -5.2834 2.00000 152 -5.2683 2.00000 153 -5.1204 2.00000 154 -5.0493 2.00000 155 -5.0027 2.00000 156 -4.9738 2.00000 157 -4.9566 2.00000 158 -4.8058 2.00000 159 -4.7140 2.00000 160 -4.6798 2.00000 161 -4.6660 2.00000 162 -4.6255 2.00000 163 -4.5950 2.00000 164 -4.5027 2.00000 165 -4.4503 2.00000 166 -4.4127 2.00000 167 -4.3748 2.00000 168 -4.3482 2.00000 169 -3.9123 2.00000 170 -3.9056 2.00000 171 -3.8598 2.00000 172 -3.7507 2.00000 173 -3.7271 2.00000 174 -3.7044 2.00000 175 -3.6111 2.00000 176 -3.5832 2.00000 177 -3.5289 2.00000 178 -3.4696 2.00000 179 -3.4644 2.00000 180 -3.4483 2.00000 181 -3.4474 2.00000 182 -3.3734 2.00000 183 -3.3503 2.00000 184 -3.3370 2.00000 185 -3.3081 2.00000 186 -3.3075 2.00000 187 -3.2728 2.00000 188 -3.2617 2.00000 189 -3.2553 2.00000 190 -3.2128 2.00000 191 -3.2011 2.00000 192 -3.1816 2.00000 193 -3.1421 2.00000 194 -3.0909 2.00000 195 -3.0774 2.00000 196 -3.0322 2.00000 197 -3.0164 2.00000 198 -2.9999 2.00000 199 -2.9485 2.00000 200 -2.9208 2.00000 201 -2.8706 2.00000 202 -2.7944 2.00000 203 -2.7814 2.00000 204 -2.7720 2.00000 205 -2.7549 2.00000 206 -2.7528 2.00000 207 -2.6901 2.00000 208 -2.6718 2.00000 209 -2.5438 2.00000 210 -2.5269 2.00000 211 -2.4317 2.00000 212 -2.3900 2.00000 213 -2.3855 2.00000 214 -2.3566 2.00000 215 -2.3304 2.00000 216 -2.3169 2.00000 217 -2.2798 2.00000 218 -2.1524 2.00000 219 -2.1487 2.00000 220 -2.1219 2.00000 221 -2.0919 2.00000 222 -2.0690 2.00000 223 -2.0166 2.00000 224 -1.9416 2.00000 225 -1.9199 2.00000 226 -1.9183 2.00000 227 -1.9175 2.00000 228 -1.9117 2.00000 229 -1.6658 2.00000 230 -1.6584 2.00000 231 -1.6492 2.00000 232 -1.6433 2.00000 233 -1.6413 2.00000 234 -1.6080 2.00000 235 -1.5557 2.00000 236 -1.5433 2.00000 237 -1.4452 2.00000 238 -1.4235 2.00000 239 -1.3982 2.00000 240 -1.3376 2.00000 241 -1.3213 2.00000 242 -1.2979 2.00000 243 -1.2936 2.00000 244 -1.2804 2.00000 245 -1.2761 2.00000 246 -1.2409 2.00000 247 -1.2092 2.00000 248 -1.1963 2.00000 249 -1.1933 2.00000 250 -1.1560 2.00000 251 -1.1222 2.00000 252 -1.1126 2.00000 253 -1.1064 2.00000 254 -1.0812 2.00000 255 -1.0779 2.00000 256 -1.0598 2.00000 257 -1.0548 2.00000 258 -1.0540 2.00000 259 -1.0418 2.00000 260 -1.0184 2.00000 261 -1.0012 2.00000 262 -0.9931 2.00000 263 -0.9809 2.00000 264 -0.9665 2.00000 265 -0.9573 2.00000 266 -0.9555 2.00000 267 -0.9107 2.00000 268 -0.8951 2.00000 269 -0.8879 2.00000 270 -0.8626 2.00000 271 -0.8534 2.00000 272 -0.8093 2.00000 273 -0.8054 2.00000 274 -0.7959 2.00000 275 -0.7378 2.00000 276 -0.7036 2.00000 277 -0.7029 2.00000 278 -0.6896 2.00000 279 -0.4917 2.00000 280 -0.4706 2.00000 281 5.0505 0.00000 282 5.2622 0.00000 283 6.0209 0.00000 284 6.0472 0.00000 285 6.1298 0.00000 286 6.2583 0.00000 287 6.4118 0.00000 288 6.5937 0.00000 289 6.5969 0.00000 290 6.6579 0.00000 291 6.8498 0.00000 292 6.8591 0.00000 293 6.8935 0.00000 294 6.9894 0.00000 295 7.1087 0.00000 296 7.1362 0.00000 297 7.1874 0.00000 298 7.1959 0.00000 299 7.2149 0.00000 300 7.3869 0.00000 301 7.4241 0.00000 302 7.4628 0.00000 303 7.5327 0.00000 304 7.5781 0.00000 305 7.6153 0.00000 306 7.6286 0.00000 307 7.6810 0.00000 308 7.7217 0.00000 309 7.7641 0.00000 310 7.8435 0.00000 311 7.8536 0.00000 312 7.8762 0.00000 313 7.8821 0.00000 314 7.9061 0.00000 315 7.9224 0.00000 316 7.9848 0.00000 317 8.0352 0.00000 318 8.0771 0.00000 319 8.0787 0.00000 320 8.1173 0.00000 321 8.1750 0.00000 322 8.1868 0.00000 323 8.2304 0.00000 324 8.2338 0.00000 325 8.3124 0.00000 326 8.3158 0.00000 327 8.3556 0.00000 328 8.3914 0.00000 329 8.3982 0.00000 330 8.4150 0.00000 331 8.4154 0.00000 332 8.5350 0.00000 333 8.5716 0.00000 334 8.5840 0.00000 335 8.6040 0.00000 336 8.6301 0.00000 337 8.6332 0.00000 338 8.6941 0.00000 339 8.7019 0.00000 340 8.7070 0.00000 341 8.7164 0.00000 342 8.7705 0.00000 343 8.7740 0.00000 344 8.7826 0.00000 345 8.8890 0.00000 346 8.8923 0.00000 347 8.9146 0.00000 348 8.9168 0.00000 349 8.9487 0.00000 350 8.9578 0.00000 351 9.0411 0.00000 352 9.0570 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2143 2.00000 2 -28.2142 2.00000 3 -27.8757 2.00000 4 -27.8757 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7636 2.00000 8 -27.7636 2.00000 9 -23.5510 2.00000 10 -23.5434 2.00000 11 -23.4879 2.00000 12 -23.4831 2.00000 13 -23.2593 2.00000 14 -23.2527 2.00000 15 -23.1975 2.00000 16 -23.1939 2.00000 17 -20.0736 2.00000 18 -20.0409 2.00000 19 -20.0177 2.00000 20 -19.9654 2.00000 21 -19.9054 2.00000 22 -19.8940 2.00000 23 -19.8911 2.00000 24 -19.8889 2.00000 25 -19.8165 2.00000 26 -19.8131 2.00000 27 -19.7999 2.00000 28 -19.7992 2.00000 29 -19.7046 2.00000 30 -19.7045 2.00000 31 -19.6850 2.00000 32 -19.6786 2.00000 33 -19.6597 2.00000 34 -19.6514 2.00000 35 -19.6491 2.00000 36 -19.6247 2.00000 37 -19.3951 2.00000 38 -19.3634 2.00000 39 -19.3486 2.00000 40 -19.3434 2.00000 41 -19.3170 2.00000 42 -19.3073 2.00000 43 -19.2953 2.00000 44 -19.2945 2.00000 45 -19.2721 2.00000 46 -19.2640 2.00000 47 -19.2212 2.00000 48 -19.2037 2.00000 49 -19.1866 2.00000 50 -19.1581 2.00000 51 -19.1049 2.00000 52 -19.0799 2.00000 53 -19.0725 2.00000 54 -19.0688 2.00000 55 -19.0179 2.00000 56 -19.0132 2.00000 57 -19.0110 2.00000 58 -19.0020 2.00000 59 -18.9732 2.00000 60 -18.9526 2.00000 61 -18.9165 2.00000 62 -18.8925 2.00000 63 -13.5201 2.00000 64 -13.5199 2.00000 65 -12.9757 2.00000 66 -12.9754 2.00000 67 -12.9180 2.00000 68 -12.9176 2.00000 69 -12.8352 2.00000 70 -12.8351 2.00000 71 -11.7190 2.00000 72 -11.7186 2.00000 73 -11.7146 2.00000 74 -11.7140 2.00000 75 -11.6901 2.00000 76 -11.6900 2.00000 77 -11.4079 2.00000 78 -11.4079 2.00000 79 -11.3794 2.00000 80 -11.3790 2.00000 81 -11.3687 2.00000 82 -11.3683 2.00000 83 -11.3435 2.00000 84 -11.3435 2.00000 85 -11.3128 2.00000 86 -11.3128 2.00000 87 -11.2839 2.00000 88 -11.2838 2.00000 89 -11.2572 2.00000 90 -11.2569 2.00000 91 -11.2550 2.00000 92 -11.2549 2.00000 93 -11.2423 2.00000 94 -11.2422 2.00000 95 -9.5444 2.00000 96 -9.3549 2.00000 97 -9.3394 2.00000 98 -9.2790 2.00000 99 -9.1661 2.00000 100 -9.0934 2.00000 101 -9.0693 2.00000 102 -8.9026 2.00000 103 -8.0627 2.00000 104 -8.0443 2.00000 105 -7.9759 2.00000 106 -7.8498 2.00000 107 -7.8399 2.00000 108 -7.7873 2.00000 109 -7.7612 2.00000 110 -7.7307 2.00000 111 -7.7206 2.00000 112 -7.7006 2.00000 113 -7.6453 2.00000 114 -7.5932 2.00000 115 -7.5773 2.00000 116 -7.5450 2.00000 117 -7.5280 2.00000 118 -7.5173 2.00000 119 -7.4592 2.00000 120 -7.4389 2.00000 121 -7.4122 2.00000 122 -7.3176 2.00000 123 -7.3071 2.00000 124 -7.2343 2.00000 125 -7.1956 2.00000 126 -7.0836 2.00000 127 -7.0217 2.00000 128 -7.0064 2.00000 129 -6.8803 2.00000 130 -6.8528 2.00000 131 -6.8206 2.00000 132 -6.7835 2.00000 133 -6.7035 2.00000 134 -6.6802 2.00000 135 -6.6724 2.00000 136 -6.6637 2.00000 137 -6.5043 2.00000 138 -6.4772 2.00000 139 -6.4526 2.00000 140 -6.4484 2.00000 141 -6.4119 2.00000 142 -6.3025 2.00000 143 -6.2886 2.00000 144 -6.2841 2.00000 145 -6.0905 2.00000 146 -6.0781 2.00000 147 -5.8826 2.00000 148 -5.8655 2.00000 149 -5.4761 2.00000 150 -5.4442 2.00000 151 -5.2920 2.00000 152 -5.2808 2.00000 153 -5.0860 2.00000 154 -5.0812 2.00000 155 -5.0172 2.00000 156 -4.9755 2.00000 157 -4.8844 2.00000 158 -4.8688 2.00000 159 -4.6867 2.00000 160 -4.6722 2.00000 161 -4.6639 2.00000 162 -4.6402 2.00000 163 -4.5607 2.00000 164 -4.5519 2.00000 165 -4.4491 2.00000 166 -4.4184 2.00000 167 -4.3801 2.00000 168 -4.3438 2.00000 169 -3.9163 2.00000 170 -3.9145 2.00000 171 -3.8472 2.00000 172 -3.7301 2.00000 173 -3.7297 2.00000 174 -3.7141 2.00000 175 -3.6183 2.00000 176 -3.5723 2.00000 177 -3.5143 2.00000 178 -3.4783 2.00000 179 -3.4673 2.00000 180 -3.4623 2.00000 181 -3.4558 2.00000 182 -3.3598 2.00000 183 -3.3493 2.00000 184 -3.3465 2.00000 185 -3.3182 2.00000 186 -3.2907 2.00000 187 -3.2879 2.00000 188 -3.2578 2.00000 189 -3.2356 2.00000 190 -3.2145 2.00000 191 -3.1967 2.00000 192 -3.1730 2.00000 193 -3.1512 2.00000 194 -3.0689 2.00000 195 -3.0662 2.00000 196 -3.0546 2.00000 197 -3.0037 2.00000 198 -2.9854 2.00000 199 -2.9296 2.00000 200 -2.9244 2.00000 201 -2.8666 2.00000 202 -2.8618 2.00000 203 -2.7902 2.00000 204 -2.7728 2.00000 205 -2.7528 2.00000 206 -2.7277 2.00000 207 -2.6959 2.00000 208 -2.6844 2.00000 209 -2.5362 2.00000 210 -2.5084 2.00000 211 -2.4253 2.00000 212 -2.4019 2.00000 213 -2.3690 2.00000 214 -2.3624 2.00000 215 -2.3393 2.00000 216 -2.3080 2.00000 217 -2.2827 2.00000 218 -2.1732 2.00000 219 -2.1640 2.00000 220 -2.0975 2.00000 221 -2.0848 2.00000 222 -2.0713 2.00000 223 -2.0232 2.00000 224 -1.9397 2.00000 225 -1.9346 2.00000 226 -1.9274 2.00000 227 -1.9234 2.00000 228 -1.9036 2.00000 229 -1.6709 2.00000 230 -1.6555 2.00000 231 -1.6491 2.00000 232 -1.6415 2.00000 233 -1.6248 2.00000 234 -1.6071 2.00000 235 -1.5609 2.00000 236 -1.5307 2.00000 237 -1.4552 2.00000 238 -1.4200 2.00000 239 -1.3971 2.00000 240 -1.3412 2.00000 241 -1.3231 2.00000 242 -1.2986 2.00000 243 -1.2918 2.00000 244 -1.2821 2.00000 245 -1.2704 2.00000 246 -1.2421 2.00000 247 -1.2367 2.00000 248 -1.1946 2.00000 249 -1.1653 2.00000 250 -1.1445 2.00000 251 -1.1395 2.00000 252 -1.1302 2.00000 253 -1.1121 2.00000 254 -1.1071 2.00000 255 -1.0942 2.00000 256 -1.0578 2.00000 257 -1.0499 2.00000 258 -1.0232 2.00000 259 -1.0151 2.00000 260 -1.0109 2.00000 261 -0.9823 2.00000 262 -0.9727 2.00000 263 -0.9633 2.00000 264 -0.9613 2.00000 265 -0.9564 2.00000 266 -0.9477 2.00000 267 -0.9438 2.00000 268 -0.9242 2.00000 269 -0.8748 2.00000 270 -0.8700 2.00000 271 -0.8446 2.00000 272 -0.8388 2.00000 273 -0.7998 2.00000 274 -0.7982 2.00000 275 -0.7656 2.00000 276 -0.7108 2.00000 277 -0.6969 2.00000 278 -0.6527 2.00000 279 -0.4929 2.00000 280 -0.4845 2.00000 281 5.2243 0.00000 282 5.5212 0.00000 283 5.5893 0.00000 284 5.6641 0.00000 285 6.1929 0.00000 286 6.2515 0.00000 287 6.4262 0.00000 288 6.5820 0.00000 289 6.5920 0.00000 290 6.7101 0.00000 291 6.8876 0.00000 292 6.9033 0.00000 293 7.0203 0.00000 294 7.1241 0.00000 295 7.1544 0.00000 296 7.1646 0.00000 297 7.1923 0.00000 298 7.2878 0.00000 299 7.3260 0.00000 300 7.3445 0.00000 301 7.4254 0.00000 302 7.4604 0.00000 303 7.4615 0.00000 304 7.6080 0.00000 305 7.6334 0.00000 306 7.6359 0.00000 307 7.7101 0.00000 308 7.7160 0.00000 309 7.7243 0.00000 310 7.7539 0.00000 311 7.8250 0.00000 312 7.8709 0.00000 313 7.8751 0.00000 314 7.9066 0.00000 315 7.9561 0.00000 316 7.9881 0.00000 317 8.0050 0.00000 318 8.0135 0.00000 319 8.0679 0.00000 320 8.0987 0.00000 321 8.1562 0.00000 322 8.2075 0.00000 323 8.2452 0.00000 324 8.2485 0.00000 325 8.2662 0.00000 326 8.3101 0.00000 327 8.3239 0.00000 328 8.3444 0.00000 329 8.3900 0.00000 330 8.4102 0.00000 331 8.4474 0.00000 332 8.4501 0.00000 333 8.4676 0.00000 334 8.5474 0.00000 335 8.5808 0.00000 336 8.6158 0.00000 337 8.6271 0.00000 338 8.6532 0.00000 339 8.6692 0.00000 340 8.7289 0.00000 341 8.7455 0.00000 342 8.7957 0.00000 343 8.8439 0.00000 344 8.8705 0.00000 345 8.8894 0.00000 346 8.9106 0.00000 347 8.9520 0.00000 348 8.9643 0.00000 349 8.9805 0.00000 350 9.0181 0.00000 351 9.0278 0.00000 352 9.0582 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2142 2.00000 2 -28.2142 2.00000 3 -27.8758 2.00000 4 -27.8757 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7636 2.00000 8 -27.7635 2.00000 9 -23.5502 2.00000 10 -23.5441 2.00000 11 -23.4887 2.00000 12 -23.4823 2.00000 13 -23.2597 2.00000 14 -23.2522 2.00000 15 -23.1970 2.00000 16 -23.1943 2.00000 17 -20.0738 2.00000 18 -20.0411 2.00000 19 -20.0175 2.00000 20 -19.9640 2.00000 21 -19.8990 2.00000 22 -19.8987 2.00000 23 -19.8925 2.00000 24 -19.8915 2.00000 25 -19.8137 2.00000 26 -19.8116 2.00000 27 -19.8011 2.00000 28 -19.8011 2.00000 29 -19.7062 2.00000 30 -19.7033 2.00000 31 -19.6866 2.00000 32 -19.6762 2.00000 33 -19.6584 2.00000 34 -19.6538 2.00000 35 -19.6497 2.00000 36 -19.6235 2.00000 37 -19.3922 2.00000 38 -19.3651 2.00000 39 -19.3488 2.00000 40 -19.3449 2.00000 41 -19.3219 2.00000 42 -19.3033 2.00000 43 -19.2972 2.00000 44 -19.2924 2.00000 45 -19.2721 2.00000 46 -19.2639 2.00000 47 -19.2260 2.00000 48 -19.1955 2.00000 49 -19.1842 2.00000 50 -19.1615 2.00000 51 -19.1058 2.00000 52 -19.0801 2.00000 53 -19.0730 2.00000 54 -19.0687 2.00000 55 -19.0185 2.00000 56 -19.0142 2.00000 57 -19.0098 2.00000 58 -19.0012 2.00000 59 -18.9732 2.00000 60 -18.9525 2.00000 61 -18.9165 2.00000 62 -18.8927 2.00000 63 -13.5205 2.00000 64 -13.5195 2.00000 65 -12.9780 2.00000 66 -12.9730 2.00000 67 -12.9189 2.00000 68 -12.9165 2.00000 69 -12.8378 2.00000 70 -12.8326 2.00000 71 -11.7189 2.00000 72 -11.7187 2.00000 73 -11.7158 2.00000 74 -11.7129 2.00000 75 -11.6902 2.00000 76 -11.6899 2.00000 77 -11.4093 2.00000 78 -11.4062 2.00000 79 -11.3798 2.00000 80 -11.3770 2.00000 81 -11.3701 2.00000 82 -11.3692 2.00000 83 -11.3474 2.00000 84 -11.3389 2.00000 85 -11.3149 2.00000 86 -11.3116 2.00000 87 -11.2864 2.00000 88 -11.2815 2.00000 89 -11.2584 2.00000 90 -11.2559 2.00000 91 -11.2552 2.00000 92 -11.2541 2.00000 93 -11.2434 2.00000 94 -11.2412 2.00000 95 -9.5441 2.00000 96 -9.3541 2.00000 97 -9.3386 2.00000 98 -9.2710 2.00000 99 -9.1706 2.00000 100 -9.0966 2.00000 101 -9.0760 2.00000 102 -8.8978 2.00000 103 -8.0638 2.00000 104 -8.0430 2.00000 105 -7.9782 2.00000 106 -7.8600 2.00000 107 -7.8249 2.00000 108 -7.7809 2.00000 109 -7.7639 2.00000 110 -7.7620 2.00000 111 -7.7161 2.00000 112 -7.6606 2.00000 113 -7.6493 2.00000 114 -7.6147 2.00000 115 -7.5868 2.00000 116 -7.5556 2.00000 117 -7.5118 2.00000 118 -7.4819 2.00000 119 -7.4627 2.00000 120 -7.4405 2.00000 121 -7.4155 2.00000 122 -7.3402 2.00000 123 -7.3029 2.00000 124 -7.2482 2.00000 125 -7.1838 2.00000 126 -7.0760 2.00000 127 -7.0194 2.00000 128 -6.9956 2.00000 129 -6.8826 2.00000 130 -6.8747 2.00000 131 -6.8148 2.00000 132 -6.7464 2.00000 133 -6.7378 2.00000 134 -6.7365 2.00000 135 -6.6641 2.00000 136 -6.6306 2.00000 137 -6.4810 2.00000 138 -6.4743 2.00000 139 -6.4579 2.00000 140 -6.4510 2.00000 141 -6.4109 2.00000 142 -6.3105 2.00000 143 -6.3017 2.00000 144 -6.2673 2.00000 145 -6.1036 2.00000 146 -6.0619 2.00000 147 -5.8771 2.00000 148 -5.8762 2.00000 149 -5.4963 2.00000 150 -5.3878 2.00000 151 -5.3241 2.00000 152 -5.2774 2.00000 153 -5.1032 2.00000 154 -5.0710 2.00000 155 -5.0203 2.00000 156 -4.9682 2.00000 157 -4.9442 2.00000 158 -4.8025 2.00000 159 -4.6847 2.00000 160 -4.6662 2.00000 161 -4.6614 2.00000 162 -4.6491 2.00000 163 -4.5989 2.00000 164 -4.5342 2.00000 165 -4.4422 2.00000 166 -4.4259 2.00000 167 -4.3788 2.00000 168 -4.3481 2.00000 169 -3.9172 2.00000 170 -3.9068 2.00000 171 -3.8632 2.00000 172 -3.7495 2.00000 173 -3.7231 2.00000 174 -3.6857 2.00000 175 -3.6037 2.00000 176 -3.5589 2.00000 177 -3.5053 2.00000 178 -3.4972 2.00000 179 -3.4766 2.00000 180 -3.4729 2.00000 181 -3.4312 2.00000 182 -3.3925 2.00000 183 -3.3652 2.00000 184 -3.3281 2.00000 185 -3.2880 2.00000 186 -3.2871 2.00000 187 -3.2810 2.00000 188 -3.2513 2.00000 189 -3.2339 2.00000 190 -3.2151 2.00000 191 -3.2116 2.00000 192 -3.1696 2.00000 193 -3.1496 2.00000 194 -3.0860 2.00000 195 -3.0849 2.00000 196 -3.0681 2.00000 197 -3.0016 2.00000 198 -2.9617 2.00000 199 -2.9433 2.00000 200 -2.9110 2.00000 201 -2.8583 2.00000 202 -2.8538 2.00000 203 -2.8010 2.00000 204 -2.7780 2.00000 205 -2.7509 2.00000 206 -2.7084 2.00000 207 -2.6925 2.00000 208 -2.6786 2.00000 209 -2.5721 2.00000 210 -2.4905 2.00000 211 -2.4226 2.00000 212 -2.4011 2.00000 213 -2.3802 2.00000 214 -2.3500 2.00000 215 -2.3322 2.00000 216 -2.3180 2.00000 217 -2.2827 2.00000 218 -2.1734 2.00000 219 -2.1435 2.00000 220 -2.1104 2.00000 221 -2.0909 2.00000 222 -2.0845 2.00000 223 -2.0251 2.00000 224 -1.9605 2.00000 225 -1.9262 2.00000 226 -1.9211 2.00000 227 -1.9204 2.00000 228 -1.9159 2.00000 229 -1.6672 2.00000 230 -1.6584 2.00000 231 -1.6481 2.00000 232 -1.6393 2.00000 233 -1.6125 2.00000 234 -1.6084 2.00000 235 -1.5521 2.00000 236 -1.5279 2.00000 237 -1.4424 2.00000 238 -1.4242 2.00000 239 -1.3915 2.00000 240 -1.3746 2.00000 241 -1.3264 2.00000 242 -1.3089 2.00000 243 -1.3025 2.00000 244 -1.3006 2.00000 245 -1.2765 2.00000 246 -1.2682 2.00000 247 -1.2013 2.00000 248 -1.1979 2.00000 249 -1.1536 2.00000 250 -1.1451 2.00000 251 -1.1299 2.00000 252 -1.1246 2.00000 253 -1.0984 2.00000 254 -1.0789 2.00000 255 -1.0656 2.00000 256 -1.0477 2.00000 257 -1.0459 2.00000 258 -1.0409 2.00000 259 -1.0404 2.00000 260 -1.0152 2.00000 261 -1.0038 2.00000 262 -0.9867 2.00000 263 -0.9745 2.00000 264 -0.9589 2.00000 265 -0.9571 2.00000 266 -0.9394 2.00000 267 -0.9166 2.00000 268 -0.9063 2.00000 269 -0.8791 2.00000 270 -0.8735 2.00000 271 -0.8442 2.00000 272 -0.8398 2.00000 273 -0.8006 2.00000 274 -0.7992 2.00000 275 -0.7832 2.00000 276 -0.7212 2.00000 277 -0.6899 2.00000 278 -0.6562 2.00000 279 -0.4853 2.00000 280 -0.4830 2.00000 281 5.3158 0.00000 282 5.5288 0.00000 283 5.7505 0.00000 284 5.7870 0.00000 285 5.8553 0.00000 286 5.9916 0.00000 287 6.1937 0.00000 288 6.4829 0.00000 289 6.8023 0.00000 290 6.8168 0.00000 291 6.9542 0.00000 292 7.0490 0.00000 293 7.0720 0.00000 294 7.1533 0.00000 295 7.1624 0.00000 296 7.1931 0.00000 297 7.2087 0.00000 298 7.2513 0.00000 299 7.2986 0.00000 300 7.4006 0.00000 301 7.4289 0.00000 302 7.5232 0.00000 303 7.5796 0.00000 304 7.5853 0.00000 305 7.5970 0.00000 306 7.6679 0.00000 307 7.6936 0.00000 308 7.7114 0.00000 309 7.7274 0.00000 310 7.8211 0.00000 311 7.8408 0.00000 312 7.8416 0.00000 313 7.8601 0.00000 314 7.9269 0.00000 315 7.9369 0.00000 316 7.9605 0.00000 317 8.0111 0.00000 318 8.0481 0.00000 319 8.0519 0.00000 320 8.0846 0.00000 321 8.0992 0.00000 322 8.1484 0.00000 323 8.1778 0.00000 324 8.2231 0.00000 325 8.2423 0.00000 326 8.2734 0.00000 327 8.2753 0.00000 328 8.3429 0.00000 329 8.3823 0.00000 330 8.4171 0.00000 331 8.4403 0.00000 332 8.4625 0.00000 333 8.5143 0.00000 334 8.5627 0.00000 335 8.5759 0.00000 336 8.5982 0.00000 337 8.6369 0.00000 338 8.6482 0.00000 339 8.6815 0.00000 340 8.7012 0.00000 341 8.7381 0.00000 342 8.7392 0.00000 343 8.7632 0.00000 344 8.8646 0.00000 345 8.8685 0.00000 346 8.9540 0.00000 347 8.9837 0.00000 348 8.9879 0.00000 349 9.0354 0.00000 350 9.0380 0.00000 351 9.0829 0.00000 352 9.0950 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 -14.710 0.099 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.099 -2.126 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.786 0.000 -0.000 -16.539 0.000 -0.000 -0.000 -0.001 0.000 -16.789 0.001 0.000 -16.541 0.000 -0.001 -0.001 -0.000 0.001 -16.788 -0.000 0.000 -16.540 -0.000 -0.000 -16.539 0.000 -0.000 -16.287 0.000 -0.000 -0.000 -0.001 0.000 -16.541 0.000 0.000 -16.289 0.000 -0.001 -0.001 -0.000 0.000 -16.540 -0.000 0.000 -16.288 -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 -0.005 0.000 -0.011 -0.024 -0.000 0.011 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.005 0.208 -0.000 0.067 0.015 0.000 -0.059 -0.002 0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.000 3.233 0.000 0.000 -1.229 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.011 0.067 0.000 3.071 -0.034 -0.000 -1.097 0.036 0.000 -0.000 0.029 -0.013 -0.005 -0.024 0.015 0.000 -0.034 3.216 -0.000 0.036 -1.224 0.000 0.000 -0.017 -0.010 -0.008 -0.000 0.000 -1.229 -0.000 -0.000 1.236 0.000 0.000 -0.024 -0.005 -0.000 -0.000 -0.000 0.011 -0.059 -0.000 -1.097 0.036 0.000 1.133 -0.039 -0.000 0.000 -0.024 0.013 0.004 0.024 -0.002 -0.000 0.036 -1.224 0.000 -0.039 1.243 -0.000 -0.000 0.013 0.009 0.009 -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 0.029 -0.017 -0.000 -0.024 0.013 -0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.013 -0.010 -0.000 0.013 0.009 0.000 -0.000 0.002 0.003 -0.000 0.000 0.000 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: 2926341 Edisp (eV): -12.38841 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.84273 1133.84273 1133.84273 Ewald -5211.71119 -8249.14646 -7146.58997 -0.00006 0.00007 383.97064 Hartree 6000.81190 3967.73246 4404.44423 0.00002 -0.00001 268.16829 E(xc) -2508.81281 -2513.59080 -2509.75980 0.00005 0.00000 1.13939 Local -9051.38220 -4202.51248 -5517.94158 0.00054 -0.00003 -634.99440 n-local -684.14514 -693.86437 -683.63147 0.00394 -0.00304 -2.37171 augment 156.96382 170.81722 155.44706 -0.00047 -0.00007 -0.34017 Kinetic 10178.73651 10402.06343 10177.75685 0.06674 -0.00070 -16.07798 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97511 -14.98880 -13.72016 -0.00000 0.00000 0.43713 ------------------------------------------------------------------------------------- Total 0.32851 0.35292 -0.15211 0.00000 0.00000 -0.06880 in kB 0.34561 0.37129 -0.16003 0.00000 0.00000 -0.07238 external pressure = 0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1522.90 direct lattice vectors reciprocal lattice vectors 19.900660367 0.000000000 -0.224040077 0.050304418 -0.062488867 0.004870317 9.950330184 8.001425263 -0.112020034 -0.000000000 0.124977734 0.000000000 -0.926962590 -0.000000000 9.574389883 0.001177120 -0.000000000 0.104559263 length of vectors 19.901921440 12.768885053 9.619158034 0.080368607 0.124977734 0.104565888 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.434E-05 0.539E+02 0.125E+03 -.213E-05 -.542E+02 0.553E+00 -.446E-13 0.332E+00 -.273E-02 0.322E-07 -.131E-03 0.126E+03 -.434E-05 -.539E+02 -.125E+03 0.213E-05 0.542E+02 -.553E+00 0.446E-13 -.332E+00 0.273E-02 -.322E-07 0.131E-03 -.141E+03 0.392E-06 0.636E+02 0.140E+03 0.224E-05 -.637E+02 0.518E+00 -.163E-13 0.121E+00 0.518E-03 -.619E-07 0.283E-02 0.141E+03 -.392E-06 -.636E+02 -.140E+03 -.224E-05 0.637E+02 -.518E+00 0.163E-13 -.121E+00 -.518E-03 0.619E-07 -.283E-02 -.350E+02 -.735E+02 -.637E+02 0.344E+02 0.729E+02 0.642E+02 0.506E+00 0.518E+00 -.397E+00 -.150E-03 -.110E-02 0.112E-02 0.350E+02 -.735E+02 0.637E+02 -.344E+02 0.729E+02 -.642E+02 -.506E+00 0.518E+00 0.397E+00 0.150E-03 -.110E-02 -.112E-02 0.350E+02 0.735E+02 0.637E+02 -.344E+02 -.729E+02 -.642E+02 -.506E+00 -.518E+00 0.397E+00 0.150E-03 0.110E-02 -.112E-02 -.350E+02 0.735E+02 -.637E+02 0.344E+02 -.729E+02 0.642E+02 0.506E+00 -.518E+00 -.397E+00 -.150E-03 0.110E-02 0.112E-02 -.886E-11 -.113E-12 -.735E-12 -.108E-13 -.461E-13 -.268E-13 0.620E-24 0.166E-24 0.000E+00 -.126E-11 0.469E-12 -.446E-12 -.587E-13 -.345E-13 0.237E-13 -.289E-14 0.312E-13 -.337E-14 0.134E-24 -.245E-24 -.129E-25 -.106E-11 -.262E-12 0.155E-11 0.456E-15 0.881E-14 -.104E-13 -.106E-13 -.174E-13 -.104E-13 0.258E-24 -.492E-24 0.000E+00 0.140E-11 0.489E-12 -.868E-12 0.262E-11 0.938E-12 -.198E-11 0.711E-14 0.211E-13 -.371E-14 0.155E-24 0.259E-24 0.000E+00 0.785E-12 0.867E-13 0.119E-12 -.620E+00 0.193E-01 0.120E+01 0.611E+00 0.115E+00 -.151E+01 0.201E-01 -.100E+00 0.302E+00 -.846E-04 0.660E-04 0.314E-04 0.620E+00 0.193E-01 -.120E+01 -.611E+00 0.115E+00 0.151E+01 -.201E-01 -.100E+00 -.302E+00 0.846E-04 0.659E-04 -.314E-04 0.620E+00 -.193E-01 -.120E+01 -.611E+00 -.115E+00 0.151E+01 -.201E-01 0.100E+00 -.302E+00 0.846E-04 -.660E-04 -.314E-04 -.620E+00 -.193E-01 0.120E+01 0.611E+00 -.115E+00 -.151E+01 0.201E-01 0.100E+00 0.302E+00 -.846E-04 -.659E-04 0.314E-04 -.527E+02 0.537E+01 -.637E+01 0.517E+02 -.729E+01 0.685E+01 0.964E+00 0.192E+01 -.504E+00 0.103E-03 0.497E-04 0.235E-03 0.527E+02 0.537E+01 0.637E+01 -.517E+02 -.729E+01 -.685E+01 -.964E+00 0.192E+01 0.504E+00 -.103E-03 0.496E-04 -.235E-03 0.527E+02 -.537E+01 0.637E+01 -.517E+02 0.729E+01 -.685E+01 -.964E+00 -.192E+01 0.504E+00 -.103E-03 -.497E-04 -.235E-03 -.527E+02 -.537E+01 -.637E+01 0.517E+02 0.729E+01 0.685E+01 0.964E+00 -.192E+01 -.504E+00 0.103E-03 -.496E-04 0.235E-03 0.527E+02 -.510E+01 0.113E+02 -.553E+02 0.669E+01 -.113E+02 0.258E+01 -.154E+01 0.544E-02 -.150E-02 -.897E-03 0.286E-03 -.527E+02 -.510E+01 -.113E+02 0.553E+02 0.669E+01 0.113E+02 -.258E+01 -.154E+01 -.544E-02 0.150E-02 -.897E-03 -.286E-03 -.527E+02 0.510E+01 -.113E+02 0.553E+02 -.669E+01 0.113E+02 -.258E+01 0.154E+01 -.544E-02 0.150E-02 0.897E-03 -.286E-03 0.527E+02 0.510E+01 0.113E+02 -.553E+02 -.669E+01 -.113E+02 0.258E+01 0.154E+01 0.544E-02 -.150E-02 0.897E-03 0.286E-03 0.863E+01 -.135E-05 -.543E+02 -.899E+01 -.665E-06 0.545E+02 0.353E+00 0.321E-13 -.238E+00 -.467E-03 -.445E-07 -.666E-03 -.863E+01 0.135E-05 0.543E+02 0.899E+01 0.665E-06 -.545E+02 -.353E+00 -.321E-13 0.238E+00 0.467E-03 0.445E-07 0.666E-03 0.359E+02 -.901E-06 0.715E+02 -.365E+02 0.258E-05 -.720E+02 0.601E+00 -.627E-13 0.467E+00 0.471E-03 -.413E-07 0.274E-02 -.359E+02 0.901E-06 -.715E+02 0.365E+02 -.258E-05 0.720E+02 -.601E+00 0.627E-13 -.467E+00 -.471E-03 0.413E-07 -.274E-02 0.205E+02 -.815E+02 0.309E+02 -.208E+02 0.816E+02 -.314E+02 0.259E+00 -.132E+00 0.397E+00 -.131E-03 -.722E-04 -.888E-03 -.205E+02 -.815E+02 -.309E+02 0.208E+02 0.816E+02 0.314E+02 -.259E+00 -.132E+00 -.397E+00 0.131E-03 -.723E-04 0.888E-03 -.205E+02 0.815E+02 -.309E+02 0.208E+02 -.816E+02 0.314E+02 -.259E+00 0.132E+00 -.397E+00 0.131E-03 0.722E-04 0.888E-03 0.205E+02 0.815E+02 0.309E+02 -.208E+02 -.816E+02 -.314E+02 0.259E+00 0.132E+00 0.397E+00 -.131E-03 0.723E-04 -.888E-03 0.226E+02 -.228E+03 0.100E+03 -.325E+02 0.264E+03 -.120E+03 0.994E+01 -.354E+02 0.201E+02 0.102E-02 0.166E-02 -.110E-02 -.226E+02 -.228E+03 -.100E+03 0.325E+02 0.264E+03 0.120E+03 -.994E+01 -.354E+02 -.201E+02 -.102E-02 0.166E-02 0.110E-02 -.226E+02 0.228E+03 -.100E+03 0.325E+02 -.264E+03 0.120E+03 -.994E+01 0.354E+02 -.201E+02 -.102E-02 -.166E-02 0.110E-02 0.226E+02 0.228E+03 0.100E+03 -.325E+02 -.264E+03 -.120E+03 0.994E+01 0.354E+02 0.201E+02 0.102E-02 -.166E-02 -.110E-02 0.114E+02 0.234E+03 0.111E+03 -.200E+02 -.271E+03 -.133E+03 0.853E+01 0.361E+02 0.222E+02 -.170E-03 -.963E-03 -.419E-03 -.114E+02 0.234E+03 -.111E+03 0.200E+02 -.271E+03 0.133E+03 -.853E+01 0.361E+02 -.222E+02 0.170E-03 -.963E-03 0.419E-03 -.114E+02 -.234E+03 -.111E+03 0.200E+02 0.271E+03 0.133E+03 -.853E+01 -.361E+02 -.222E+02 0.170E-03 0.963E-03 0.419E-03 0.114E+02 -.234E+03 0.111E+03 -.200E+02 0.271E+03 -.133E+03 0.853E+01 -.361E+02 0.222E+02 -.170E-03 0.963E-03 -.419E-03 0.371E+02 0.151E+02 -.233E+03 -.514E+02 -.170E+02 0.274E+03 0.144E+02 0.183E+01 -.410E+02 0.106E-02 -.171E-03 0.163E-02 -.371E+02 0.151E+02 0.233E+03 0.514E+02 -.170E+02 -.274E+03 -.144E+02 0.183E+01 0.410E+02 -.106E-02 -.172E-03 -.163E-02 -.371E+02 -.151E+02 0.233E+03 0.514E+02 0.170E+02 -.274E+03 -.144E+02 -.183E+01 0.410E+02 -.106E-02 0.171E-03 -.163E-02 0.371E+02 -.151E+02 -.233E+03 -.514E+02 0.170E+02 0.274E+03 0.144E+02 -.183E+01 -.410E+02 0.106E-02 0.172E-03 0.163E-02 -.114E+02 -.202E+03 0.998E+02 0.311E+01 0.236E+03 -.116E+03 0.836E+01 -.341E+02 0.165E+02 0.675E-03 0.408E-03 0.673E-03 0.114E+02 -.202E+03 -.998E+02 -.311E+01 0.236E+03 0.116E+03 -.836E+01 -.341E+02 -.165E+02 -.675E-03 0.408E-03 -.673E-03 0.114E+02 0.202E+03 -.998E+02 -.311E+01 -.236E+03 0.116E+03 -.836E+01 0.341E+02 -.165E+02 -.675E-03 -.408E-03 -.673E-03 -.114E+02 0.202E+03 0.998E+02 0.311E+01 -.236E+03 -.116E+03 0.836E+01 0.341E+02 0.165E+02 0.675E-03 -.408E-03 0.673E-03 0.673E+01 0.194E+03 0.103E+03 -.172E+02 -.226E+03 -.120E+03 0.105E+02 0.320E+02 0.161E+02 0.137E-02 -.150E-02 0.120E-02 -.673E+01 0.194E+03 -.103E+03 0.172E+02 -.226E+03 0.120E+03 -.105E+02 0.320E+02 -.161E+02 -.137E-02 -.150E-02 -.120E-02 -.673E+01 -.194E+03 -.103E+03 0.172E+02 0.226E+03 0.120E+03 -.105E+02 -.320E+02 -.161E+02 -.137E-02 0.150E-02 -.120E-02 0.673E+01 -.194E+03 0.103E+03 -.172E+02 0.226E+03 -.120E+03 0.105E+02 -.320E+02 0.161E+02 0.137E-02 0.150E-02 0.120E-02 0.244E+02 -.145E+02 -.223E+03 -.370E+02 0.162E+02 0.262E+03 0.126E+02 -.169E+01 -.389E+02 0.698E-03 0.436E-04 0.276E-02 -.244E+02 -.145E+02 0.223E+03 0.370E+02 0.162E+02 -.262E+03 -.126E+02 -.169E+01 0.389E+02 -.698E-03 0.436E-04 -.276E-02 -.244E+02 0.145E+02 0.223E+03 0.370E+02 -.162E+02 -.262E+03 -.126E+02 0.169E+01 0.389E+02 -.698E-03 -.436E-04 -.276E-02 0.244E+02 0.145E+02 -.223E+03 -.370E+02 -.162E+02 0.262E+03 0.126E+02 0.169E+01 -.389E+02 0.698E-03 -.436E-04 0.276E-02 -.246E+03 -.466E+02 -.141E+02 0.286E+03 0.530E+02 0.183E+02 -.403E+02 -.634E+01 -.419E+01 -.183E-02 -.185E-04 0.221E-03 0.246E+03 -.466E+02 0.141E+02 -.286E+03 0.530E+02 -.183E+02 0.403E+02 -.634E+01 0.419E+01 0.183E-02 -.186E-04 -.221E-03 0.246E+03 0.466E+02 0.141E+02 -.286E+03 -.530E+02 -.183E+02 0.403E+02 0.634E+01 0.419E+01 0.183E-02 0.185E-04 -.221E-03 -.246E+03 0.466E+02 -.141E+02 0.286E+03 -.530E+02 0.183E+02 -.403E+02 0.634E+01 -.419E+01 -.183E-02 0.186E-04 0.221E-03 -.279E+03 0.179E+02 -.143E+01 0.326E+03 -.198E+02 0.244E+01 -.470E+02 0.188E+01 -.105E+01 -.230E-03 -.504E-04 0.203E-03 0.279E+03 0.179E+02 0.143E+01 -.326E+03 -.198E+02 -.244E+01 0.470E+02 0.188E+01 0.105E+01 0.230E-03 -.504E-04 -.203E-03 0.279E+03 -.179E+02 0.143E+01 -.326E+03 0.198E+02 -.244E+01 0.470E+02 -.188E+01 0.105E+01 0.230E-03 0.504E-04 -.203E-03 -.279E+03 -.179E+02 -.143E+01 0.326E+03 0.198E+02 0.244E+01 -.470E+02 -.188E+01 -.105E+01 -.230E-03 0.504E-04 0.203E-03 -.118E+02 -.748E-05 -.122E+03 -.316E+01 0.249E-05 0.904E+02 0.149E+02 -.428E-11 0.319E+02 -.995E-03 -.180E-07 0.239E-02 0.118E+02 0.748E-05 0.122E+03 0.316E+01 -.249E-05 -.904E+02 -.149E+02 0.428E-11 -.319E+02 0.995E-03 0.180E-07 -.239E-02 -.700E+00 0.110E-05 -.109E+03 -.337E+01 -.211E-05 0.758E+02 0.406E+01 -.443E-11 0.329E+02 0.112E-02 0.230E-07 -.274E-03 0.700E+00 -.110E-05 0.109E+03 0.337E+01 0.211E-05 -.758E+02 -.406E+01 0.443E-11 -.329E+02 -.112E-02 -.230E-07 0.274E-03 0.272E+02 0.530E+02 -.179E+01 -.318E+02 -.210E+02 -.830E+01 0.455E+01 -.319E+02 0.101E+02 0.183E-02 0.268E-02 0.244E-02 -.272E+02 0.530E+02 0.179E+01 0.318E+02 -.210E+02 0.830E+01 -.455E+01 -.319E+02 -.101E+02 -.183E-02 0.268E-02 -.244E-02 -.272E+02 -.530E+02 0.179E+01 0.318E+02 0.210E+02 0.830E+01 -.455E+01 0.319E+02 -.101E+02 -.183E-02 -.268E-02 -.244E-02 0.272E+02 -.530E+02 -.179E+01 -.318E+02 0.210E+02 -.830E+01 0.455E+01 0.319E+02 0.101E+02 0.183E-02 -.268E-02 0.244E-02 0.198E+02 -.108E+03 0.153E+03 -.552E+02 0.101E+03 -.171E+03 0.354E+02 0.630E+01 0.179E+02 -.814E-03 -.310E-03 0.125E-02 -.198E+02 -.108E+03 -.153E+03 0.552E+02 0.101E+03 0.171E+03 -.354E+02 0.630E+01 -.179E+02 0.814E-03 -.310E-03 -.125E-02 -.198E+02 0.108E+03 -.153E+03 0.552E+02 -.101E+03 0.171E+03 -.354E+02 -.630E+01 -.179E+02 0.814E-03 0.310E-03 -.125E-02 0.198E+02 0.108E+03 0.153E+03 -.552E+02 -.101E+03 -.171E+03 0.354E+02 -.630E+01 0.179E+02 -.814E-03 0.310E-03 0.125E-02 0.221E+02 0.994E+02 0.120E+03 -.588E+02 -.866E+02 -.124E+03 0.367E+02 -.128E+02 0.381E+01 0.853E-04 0.128E-02 -.341E-02 -.221E+02 0.994E+02 -.120E+03 0.588E+02 -.866E+02 0.124E+03 -.367E+02 -.128E+02 -.381E+01 -.854E-04 0.128E-02 0.341E-02 -.221E+02 -.994E+02 -.120E+03 0.588E+02 0.866E+02 0.124E+03 -.367E+02 0.128E+02 -.381E+01 -.853E-04 -.128E-02 0.341E-02 0.221E+02 -.994E+02 0.120E+03 -.588E+02 0.866E+02 -.124E+03 0.367E+02 0.128E+02 0.381E+01 0.854E-04 -.128E-02 -.341E-02 -.179E+02 0.336E+02 -.280E+02 0.397E+02 -.117E+02 0.410E+02 -.217E+02 -.219E+02 -.130E+02 -.350E-03 -.325E-03 -.714E-03 0.179E+02 0.336E+02 0.280E+02 -.397E+02 -.117E+02 -.410E+02 0.217E+02 -.219E+02 0.130E+02 0.350E-03 -.325E-03 0.714E-03 0.179E+02 -.336E+02 0.280E+02 -.397E+02 0.117E+02 -.410E+02 0.217E+02 0.219E+02 0.130E+02 0.350E-03 0.325E-03 0.714E-03 -.179E+02 -.336E+02 -.280E+02 0.397E+02 0.117E+02 0.410E+02 -.217E+02 0.219E+02 -.130E+02 -.350E-03 0.325E-03 -.714E-03 0.346E+02 -.450E-05 -.528E+02 -.629E+02 0.702E-08 0.299E+02 0.283E+02 -.308E-11 0.229E+02 0.150E-02 0.252E-07 -.201E-02 -.346E+02 0.450E-05 0.528E+02 0.629E+02 -.702E-08 -.299E+02 -.283E+02 0.308E-11 -.229E+02 -.150E-02 -.252E-07 0.201E-02 -.740E+02 -.335E-06 -.345E+02 0.820E+02 0.540E-06 0.358E+02 -.793E+01 0.162E-12 -.121E+01 0.312E-03 -.706E-08 -.100E-03 0.740E+02 0.335E-06 0.345E+02 -.820E+02 -.540E-06 -.358E+02 0.793E+01 -.162E-12 0.121E+01 -.312E-03 0.706E-08 0.100E-03 0.290E+02 -.176E-06 -.950E+02 -.328E+02 0.431E-06 0.103E+03 0.380E+01 0.102E-11 -.761E+01 0.212E-03 -.522E-08 -.264E-03 -.290E+02 0.176E-06 0.950E+02 0.328E+02 -.431E-06 -.103E+03 -.380E+01 -.102E-11 0.761E+01 -.212E-03 0.522E-08 0.264E-03 -.534E+02 -.108E-05 -.390E+02 0.602E+02 -.181E-06 0.419E+02 -.677E+01 0.384E-12 -.286E+01 0.140E-03 0.405E-08 -.801E-05 0.534E+02 0.108E-05 0.390E+02 -.602E+02 0.181E-06 -.419E+02 0.677E+01 -.384E-12 0.286E+01 -.140E-03 -.405E-08 0.801E-05 0.482E+02 -.276E-06 -.893E+02 -.535E+02 0.583E-07 0.959E+02 0.523E+01 0.891E-12 -.663E+01 0.136E-03 0.352E-08 -.636E-04 -.482E+02 0.276E-06 0.893E+02 0.535E+02 -.583E-07 -.959E+02 -.523E+01 -.891E-12 0.663E+01 -.136E-03 -.352E-08 0.636E-04 -.350E+02 0.278E+02 -.494E+02 0.393E+02 -.298E+02 0.547E+02 -.432E+01 0.195E+01 -.524E+01 -.984E-04 0.268E-03 0.100E-03 0.350E+02 0.278E+02 0.494E+02 -.393E+02 -.298E+02 -.547E+02 0.432E+01 0.195E+01 0.524E+01 0.984E-04 0.268E-03 -.100E-03 0.350E+02 -.278E+02 0.494E+02 -.393E+02 0.298E+02 -.547E+02 0.432E+01 -.195E+01 0.524E+01 0.984E-04 -.268E-03 -.100E-03 -.350E+02 -.278E+02 -.494E+02 0.393E+02 0.298E+02 0.547E+02 -.432E+01 -.195E+01 -.524E+01 -.984E-04 -.268E-03 0.100E-03 0.419E+02 0.647E+02 0.197E+02 -.461E+02 -.708E+02 -.216E+02 0.421E+01 0.607E+01 0.192E+01 0.511E-05 0.249E-03 0.138E-03 -.419E+02 0.647E+02 -.197E+02 0.461E+02 -.708E+02 0.216E+02 -.421E+01 0.607E+01 -.192E+01 -.510E-05 0.249E-03 -.138E-03 -.419E+02 -.647E+02 -.197E+02 0.461E+02 0.708E+02 0.216E+02 -.421E+01 -.607E+01 -.192E+01 -.511E-05 -.249E-03 -.138E-03 0.419E+02 -.647E+02 0.197E+02 -.461E+02 0.708E+02 -.216E+02 0.421E+01 -.607E+01 0.192E+01 0.510E-05 -.249E-03 0.138E-03 -.625E+02 -.183E+02 0.471E+02 0.694E+02 0.179E+02 -.507E+02 -.695E+01 0.419E+00 0.366E+01 0.107E-03 -.605E-04 -.511E-04 0.625E+02 -.183E+02 -.471E+02 -.694E+02 0.179E+02 0.507E+02 0.695E+01 0.419E+00 -.366E+01 -.107E-03 -.605E-04 0.511E-04 0.625E+02 0.183E+02 -.471E+02 -.694E+02 -.179E+02 0.507E+02 0.695E+01 -.419E+00 -.366E+01 -.107E-03 0.605E-04 0.511E-04 -.625E+02 0.183E+02 0.471E+02 0.694E+02 -.179E+02 -.507E+02 -.695E+01 -.419E+00 0.366E+01 0.107E-03 0.605E-04 -.511E-04 -.201E+02 -.454E+02 -.242E+02 0.215E+02 0.489E+02 0.311E+02 -.138E+01 -.352E+01 -.689E+01 -.505E-04 -.645E-04 0.374E-04 0.201E+02 -.454E+02 0.242E+02 -.215E+02 0.489E+02 -.311E+02 0.138E+01 -.352E+01 0.689E+01 0.505E-04 -.645E-04 -.374E-04 0.201E+02 0.454E+02 0.242E+02 -.215E+02 -.489E+02 -.311E+02 0.138E+01 0.352E+01 0.689E+01 0.505E-04 0.645E-04 -.374E-04 -.201E+02 0.454E+02 -.242E+02 0.215E+02 -.489E+02 0.311E+02 -.138E+01 0.352E+01 -.689E+01 -.505E-04 0.645E-04 0.374E-04 -.528E+02 0.276E+02 0.655E+02 0.585E+02 -.283E+02 -.717E+02 -.564E+01 0.623E+00 0.617E+01 -.151E-03 0.340E-03 0.217E-03 0.528E+02 0.276E+02 -.655E+02 -.585E+02 -.283E+02 0.717E+02 0.564E+01 0.623E+00 -.617E+01 0.151E-03 0.340E-03 -.217E-03 0.528E+02 -.276E+02 -.655E+02 -.585E+02 0.283E+02 0.717E+02 0.564E+01 -.623E+00 -.617E+01 0.151E-03 -.340E-03 -.217E-03 -.528E+02 -.276E+02 0.655E+02 0.585E+02 0.283E+02 -.717E+02 -.564E+01 -.623E+00 0.617E+01 -.151E-03 -.340E-03 0.217E-03 -.303E+02 0.491E+02 -.232E+02 0.329E+02 -.530E+02 0.295E+02 -.263E+01 0.391E+01 -.639E+01 0.127E-03 0.140E-03 0.229E-03 0.303E+02 0.491E+02 0.232E+02 -.329E+02 -.530E+02 -.295E+02 0.263E+01 0.391E+01 0.639E+01 -.127E-03 0.140E-03 -.229E-03 0.303E+02 -.491E+02 0.232E+02 -.329E+02 0.530E+02 -.295E+02 0.263E+01 -.391E+01 0.639E+01 -.127E-03 -.140E-03 -.229E-03 -.303E+02 -.491E+02 -.232E+02 0.329E+02 0.530E+02 0.295E+02 -.263E+01 -.391E+01 -.639E+01 0.127E-03 -.140E-03 0.229E-03 -.234E+01 0.803E+02 -.252E+01 0.300E+01 -.880E+02 0.187E+01 -.684E+00 0.770E+01 0.642E+00 0.830E-04 0.648E-05 -.204E-03 0.234E+01 0.803E+02 0.252E+01 -.300E+01 -.880E+02 -.187E+01 0.684E+00 0.770E+01 -.642E+00 -.830E-04 0.649E-05 0.204E-03 0.234E+01 -.803E+02 0.252E+01 -.300E+01 0.880E+02 -.187E+01 0.684E+00 -.770E+01 -.642E+00 -.830E-04 -.648E-05 0.204E-03 -.234E+01 -.803E+02 -.252E+01 0.300E+01 0.880E+02 0.187E+01 -.684E+00 -.770E+01 0.642E+00 0.830E-04 -.649E-05 -.204E-03 0.464E+02 -.116E+02 0.215E+02 -.532E+02 0.134E+02 -.253E+02 0.678E+01 -.186E+01 0.380E+01 0.532E-04 0.457E-04 -.180E-03 -.464E+02 -.116E+02 -.215E+02 0.532E+02 0.134E+02 0.253E+02 -.678E+01 -.186E+01 -.380E+01 -.532E-04 0.457E-04 0.180E-03 -.464E+02 0.116E+02 -.215E+02 0.532E+02 -.134E+02 0.253E+02 -.678E+01 0.186E+01 -.380E+01 -.532E-04 -.457E-04 0.180E-03 0.464E+02 0.116E+02 0.215E+02 -.532E+02 -.134E+02 -.253E+02 0.678E+01 0.186E+01 0.380E+01 0.532E-04 -.457E-04 -.180E-03 -.595E+02 0.845E-07 0.154E+02 0.666E+02 0.166E-06 -.179E+02 -.709E+01 -.331E-12 0.245E+01 -.165E-03 0.495E-08 0.822E-04 0.595E+02 -.845E-07 -.154E+02 -.666E+02 -.166E-06 0.179E+02 0.709E+01 0.331E-12 -.245E+01 0.165E-03 -.495E-08 -.822E-04 0.133E+02 -.101E-06 -.800E+02 -.137E+02 -.121E-07 0.882E+02 0.415E+00 0.109E-11 -.814E+01 0.148E-03 0.676E-08 -.275E-04 -.133E+02 0.101E-06 0.800E+02 0.137E+02 0.121E-07 -.882E+02 -.415E+00 -.109E-11 0.814E+01 -.148E-03 -.676E-08 0.275E-04 ----------------------------------------------------------------------------------------------- -.116E-09 -.154E-09 -.143E-09 0.995E-13 0.311E-12 0.398E-12 0.355E-13 0.269E-13 -.178E-14 -.138E-10 0.146E-10 0.249E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44516 -0.00000 3.87398 0.000689 0.000000 -0.002487 5.52854 -0.00000 5.47637 -0.000689 -0.000000 0.002487 2.92064 -0.00000 8.85067 0.005930 -0.000000 0.004771 16.05306 -0.00000 0.49968 -0.005930 0.000000 -0.004771 23.00946 4.92288 7.78645 -0.000517 0.002139 0.000089 15.86490 4.92288 1.33986 0.000517 0.002139 -0.000089 5.91456 3.07854 1.45188 0.000517 -0.002139 -0.000089 13.05913 3.07854 7.89847 -0.000517 -0.002139 0.000089 9.48685 -0.00000 4.67517 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.51168 4.00071 4.73118 0.000000 -0.000000 -0.000000 14.46201 4.00071 4.61916 0.000000 -0.000000 -0.000000 19.70464 4.01079 2.14300 0.010778 0.016132 -0.005203 19.16972 4.01079 6.98331 -0.010778 0.016132 0.005203 9.21939 3.99064 7.09533 -0.010778 -0.016132 0.005203 9.75431 3.99064 2.25502 0.010778 -0.016132 -0.005203 21.33615 5.26319 4.70763 -0.009565 -0.009039 -0.001705 17.53821 5.26319 4.41868 0.009565 -0.009039 0.001705 7.58788 2.73824 4.53070 0.009565 0.009039 0.001705 11.38582 2.73824 4.81965 -0.009565 0.009039 -0.001705 17.04448 2.75005 9.26300 0.035299 0.044606 -0.022851 21.82988 2.75005 -0.13669 -0.035299 0.044606 0.022851 11.87955 5.25138 -0.02467 -0.035299 -0.044606 0.022851 7.09415 5.25138 9.37502 0.035299 -0.044606 -0.022851 3.91423 -0.00000 2.53803 -0.001323 -0.000000 0.005088 15.05947 -0.00000 6.81232 0.001323 0.000000 -0.005088 2.23019 -0.00000 5.74525 0.007738 -0.000000 0.014349 16.74351 -0.00000 3.60510 -0.007738 0.000000 -0.014349 23.43942 6.20886 1.02403 0.000578 -0.000434 -0.001766 15.43494 6.20886 8.10228 -0.000578 -0.000434 0.001766 5.48461 1.79257 8.21430 -0.000578 0.000434 0.001766 13.48909 1.79257 1.13605 0.000578 0.000434 -0.001766 20.44190 3.86490 8.56783 0.014995 -0.028214 0.016372 18.43245 3.86490 0.55848 -0.014995 -0.028214 -0.016372 8.48212 4.13653 0.67050 -0.014995 0.028214 -0.016372 10.49157 4.13653 8.67985 0.014995 0.028214 0.016372 20.93278 4.15488 3.81458 -0.001223 -0.000386 0.001783 17.94157 4.15488 5.31173 0.001223 -0.000386 -0.001783 7.99124 3.84655 5.42375 0.001223 0.000386 -0.001783 10.98245 3.84655 3.92660 -0.001223 0.000386 0.001783 20.75039 5.07919 6.04972 -0.002466 -0.002868 0.008160 18.12397 5.07919 3.07659 0.002466 -0.002868 -0.008160 8.17364 2.92223 3.18861 0.002466 0.002868 -0.008160 10.80006 2.92223 6.16174 -0.002466 0.002868 0.008160 20.89382 6.57518 4.11542 -0.005469 0.006667 -0.000486 17.98054 6.57518 5.01089 0.005469 0.006667 0.000486 8.03021 1.42624 5.12291 0.005469 -0.006667 0.000486 10.94349 1.42624 4.22744 -0.005469 -0.006667 -0.000486 20.38009 1.45160 8.86061 0.001260 -0.011723 -0.003730 18.49427 1.45160 0.26570 -0.001260 -0.011723 0.003730 8.54394 6.54982 0.37772 -0.001260 0.011723 0.003730 10.42976 6.54982 8.97263 0.001260 0.011723 -0.003730 21.29405 2.95248 1.24113 0.017325 -0.011611 -0.033064 17.58031 2.95248 7.88518 -0.017325 -0.011611 0.033064 7.62998 5.04894 7.99720 -0.017325 0.011611 0.033064 11.34372 5.04894 1.35315 0.017325 0.011611 -0.033064 22.82258 5.33493 4.81665 0.012127 0.000914 -0.000711 16.05178 5.33493 4.30966 -0.012127 0.000914 0.000711 6.10145 2.66650 4.42168 -0.012127 -0.000914 0.000711 12.87225 2.66650 4.92867 0.012127 -0.000914 -0.000711 3.39862 2.68754 0.10499 0.006861 -0.001210 0.000430 15.57508 2.68754 9.24536 -0.006861 -0.001210 -0.000430 25.52541 5.31389 9.13334 -0.006861 0.001210 -0.000430 13.34895 5.31389 -0.00703 0.006861 0.001210 0.000430 0.76567 -0.00000 1.92913 -0.042379 0.000000 -0.049927 18.20803 -0.00000 7.42122 0.042379 -0.000000 0.049927 10.01436 -0.00000 6.63752 -0.011707 0.000000 -0.011110 8.95934 -0.00000 2.71283 0.011707 -0.000000 0.011110 3.63843 2.72293 6.10022 -0.014152 -0.001256 0.006299 15.33527 2.72293 3.25013 0.014152 -0.001256 -0.006299 25.28560 5.27849 3.13811 0.014152 0.001256 -0.006299 13.58876 5.27849 5.98820 -0.014152 0.001256 0.006299 20.43660 5.83273 1.47273 -0.003178 -0.017253 -0.004274 18.43775 5.83273 7.65358 0.003178 -0.017253 0.004274 8.48742 2.16870 7.76560 0.003178 0.017253 0.004274 10.48627 2.16870 1.58475 -0.003178 0.017253 -0.004274 19.81701 2.18345 6.22354 0.023167 -0.000477 0.000680 19.05735 2.18345 2.90277 -0.023167 -0.000477 -0.000680 9.10701 5.81797 3.01479 -0.023167 0.000477 -0.000680 9.86668 5.81797 6.33556 0.023167 0.000477 0.000680 3.61200 3.00120 3.18091 0.003901 0.004908 0.005991 15.36170 3.00120 6.16944 -0.003901 0.004908 -0.005991 25.31203 5.00022 6.05742 -0.003901 -0.004908 -0.005991 13.56233 5.00022 3.06889 0.003901 -0.004908 0.005991 12.27828 -0.00000 7.93180 -0.001012 0.000000 -0.000846 6.69541 -0.00000 1.41855 0.001012 -0.000000 0.000846 1.73491 -0.00000 2.09251 0.028762 -0.000000 0.023342 17.23879 -0.00000 7.25784 -0.028762 0.000000 -0.023342 0.34345 -0.00000 2.80342 -0.018667 -0.000000 0.033712 18.63025 -0.00000 6.54693 0.018667 0.000000 -0.033712 10.92929 -0.00000 7.03970 -0.007650 -0.000000 0.005467 8.04441 -0.00000 2.31065 0.007650 0.000000 -0.005467 9.41639 -0.00000 7.40353 0.014195 0.000000 -0.002941 9.55731 -0.00000 1.94682 -0.014195 -0.000000 0.002941 4.24795 2.42332 6.84155 0.014524 0.000265 0.010034 14.72575 2.42332 2.50880 -0.014524 0.000265 -0.010034 24.67608 5.57811 2.39678 -0.014524 -0.000265 -0.010034 14.19828 5.57811 6.72953 0.014524 -0.000265 0.010034 3.10420 1.92184 5.86057 0.005999 0.001993 0.007029 15.86950 1.92184 3.48978 -0.005999 0.001993 -0.007029 25.81983 6.07959 3.37776 -0.005999 -0.001993 -0.007029 13.05453 6.07959 5.74855 0.005999 -0.001993 0.007029 21.32144 5.78273 1.03454 -0.005883 0.003368 0.008828 17.55292 5.78273 8.09177 0.005883 0.003368 -0.008828 7.60259 2.21870 8.20379 0.005883 -0.003368 -0.008828 11.37111 2.21870 1.14656 -0.005883 -0.003368 0.008828 20.63212 6.27213 2.33617 -0.002911 0.003368 0.007048 18.24223 6.27213 6.79014 0.002911 0.003368 -0.007048 8.29190 1.72929 6.90216 0.002911 -0.003368 -0.007048 10.68179 1.72929 2.44819 -0.002911 -0.003368 0.007048 20.48974 2.10775 5.52218 -0.001306 0.015377 -0.019389 18.38462 2.10775 3.60413 0.001306 0.015377 0.019389 8.43429 5.89368 3.71615 0.001306 -0.015377 0.019389 10.53941 5.89368 5.63420 -0.001306 -0.015377 -0.019389 20.16741 1.69506 7.00724 -0.003815 -0.007150 -0.005205 18.70695 1.69506 2.11907 0.003815 -0.007150 0.005205 8.75662 6.30636 2.23109 0.003815 0.007150 0.005205 10.21708 6.30636 7.11926 -0.003815 0.007150 -0.005205 3.69067 2.01919 3.09320 0.002057 -0.012977 0.003120 15.28303 2.01919 6.25715 -0.002057 -0.012977 -0.003120 25.23336 5.98224 6.14513 -0.002057 0.012977 -0.003120 13.64100 5.98224 2.98118 0.002057 0.012977 0.003120 22.67341 3.21855 2.48564 -0.007510 -0.003906 0.000317 16.20095 3.21855 6.64067 0.007510 -0.003906 -0.000317 6.25062 4.78287 6.75269 0.007510 0.003906 -0.000317 12.72308 4.78287 2.59766 -0.007510 0.003906 0.000317 13.22520 -0.00000 7.63549 0.012952 0.000000 -0.009164 5.74849 -0.00000 1.71486 -0.012952 -0.000000 0.009164 12.25524 -0.00000 8.91250 0.000811 0.000000 -0.004907 6.71846 -0.00000 0.43785 -0.000811 -0.000000 0.004907 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7279819733 eV energy without entropy= -689.7279819733 energy(sigma->0) = -689.72798197 d Force = 0.4540726E-03[ 0.101E-03, 0.807E-03] d Energy = 0.4369527E-03 0.171E-04 d Force = 0.8018747E+00[ 0.800E+00, 0.804E+00] d Ewald = 0.1670176E+01-0.868E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.1051205E-03 (-0.1798563E-02) number of electron 560.0000026 magnetization augmentation part 35.0926427 magnetization free energy = -0.677339678549E+03 energy without entropy= -0.677339678549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3124244E-04 (-0.3997492E-04) number of electron 560.0000026 magnetization augmentation part 35.0931063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9875 0.9875 free energy = -0.677339709791E+03 energy without entropy= -0.677339709791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.3223504E-05 (-0.9035790E-06) number of electron 560.0000026 magnetization augmentation part 35.0931063 magnetization free energy = -0.677339706567E+03 energy without entropy= -0.677339706567E+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 -35.4964 2 -35.4964 3 -35.1407 4 -35.1407 5 -35.0398 6 -35.0398 7 -35.0398 8 -35.0398 9 -39.0910 10 -39.1743 11 -39.0299 12 -39.0299 13 -39.0318 14 -39.0318 15 -39.0318 16 -39.0318 17 -95.1209 18 -95.1209 19 -95.1209 20 -95.1209 21 -94.8550 22 -94.8550 23 -94.8550 24 -94.8550 25 -93.8625 26 -93.8625 27 -93.3469 28 -93.3469 29 -93.2202 30 -93.2202 31 -93.2202 32 -93.2202 33 -74.4148 34 -74.4148 35 -74.4148 36 -74.4148 37 -74.6155 38 -74.6155 39 -74.6155 40 -74.6155 41 -74.6092 42 -74.6092 43 -74.6092 44 -74.6092 45 -74.8000 46 -74.8000 47 -74.8000 48 -74.8000 49 -74.6050 50 -74.6050 51 -74.6050 52 -74.6050 53 -74.5047 54 -74.5047 55 -74.5047 56 -74.5047 57 -74.6956 58 -74.6956 59 -74.6956 60 -74.6956 61 -74.1839 62 -74.1839 63 -74.1839 64 -74.1839 65 -75.1782 66 -75.1782 67 -74.8404 68 -74.8404 69 -75.0917 70 -75.0917 71 -75.0917 72 -75.0917 73 -74.8527 74 -74.8527 75 -74.8527 76 -74.8527 77 -75.2879 78 -75.2879 79 -75.2879 80 -75.2879 81 -75.1225 82 -75.1225 83 -75.1225 84 -75.1225 85 -75.0461 86 -75.0461 87 -38.7035 88 -38.7035 89 -39.0872 90 -39.0872 91 -37.9982 92 -37.9982 93 -38.9213 94 -38.9213 95 -38.2522 96 -38.2522 97 -38.2522 98 -38.2522 99 -38.5591 100 -38.5591 101 -38.5591 102 -38.5591 103 -38.2610 104 -38.2610 105 -38.2610 106 -38.2610 107 -38.4890 108 -38.4891 109 -38.4890 110 -38.4891 111 -39.0480 112 -39.0480 113 -39.0480 114 -39.0480 115 -38.7344 116 -38.7344 117 -38.7344 118 -38.7344 119 -38.6212 120 -38.6212 121 -38.6212 122 -38.6212 123 -38.4724 124 -38.4724 125 -38.4724 126 -38.4724 127 -38.5612 128 -38.5612 129 -38.7167 130 -38.7167 E-fermi : -0.2229 XC(G=0): -8.5478 alpha+bet : -7.7362 Fermi energy: -0.2229071985 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2136 2.00000 2 -28.2136 2.00000 3 -27.8751 2.00000 4 -27.8750 2.00000 5 -27.7695 2.00000 6 -27.7695 2.00000 7 -27.7634 2.00000 8 -27.7633 2.00000 9 -23.5522 2.00000 10 -23.5431 2.00000 11 -23.4874 2.00000 12 -23.4843 2.00000 13 -23.2592 2.00000 14 -23.2535 2.00000 15 -23.1985 2.00000 16 -23.1940 2.00000 17 -20.0679 2.00000 18 -20.0436 2.00000 19 -20.0008 2.00000 20 -19.9803 2.00000 21 -19.9142 2.00000 22 -19.8919 2.00000 23 -19.8893 2.00000 24 -19.8871 2.00000 25 -19.8230 2.00000 26 -19.8053 2.00000 27 -19.7997 2.00000 28 -19.7989 2.00000 29 -19.7058 2.00000 30 -19.7024 2.00000 31 -19.6766 2.00000 32 -19.6712 2.00000 33 -19.6640 2.00000 34 -19.6509 2.00000 35 -19.6420 2.00000 36 -19.6395 2.00000 37 -19.4034 2.00000 38 -19.3623 2.00000 39 -19.3473 2.00000 40 -19.3426 2.00000 41 -19.3129 2.00000 42 -19.3119 2.00000 43 -19.2961 2.00000 44 -19.2925 2.00000 45 -19.2739 2.00000 46 -19.2713 2.00000 47 -19.2148 2.00000 48 -19.2106 2.00000 49 -19.1906 2.00000 50 -19.1483 2.00000 51 -19.1068 2.00000 52 -19.0786 2.00000 53 -19.0723 2.00000 54 -19.0690 2.00000 55 -19.0181 2.00000 56 -19.0135 2.00000 57 -19.0106 2.00000 58 -19.0034 2.00000 59 -18.9723 2.00000 60 -18.9517 2.00000 61 -18.9148 2.00000 62 -18.8901 2.00000 63 -13.5183 2.00000 64 -13.5169 2.00000 65 -12.9768 2.00000 66 -12.9706 2.00000 67 -12.9254 2.00000 68 -12.9223 2.00000 69 -12.8374 2.00000 70 -12.8341 2.00000 71 -11.7176 2.00000 72 -11.7175 2.00000 73 -11.7144 2.00000 74 -11.7126 2.00000 75 -11.6874 2.00000 76 -11.6872 2.00000 77 -11.4086 2.00000 78 -11.4051 2.00000 79 -11.3788 2.00000 80 -11.3751 2.00000 81 -11.3691 2.00000 82 -11.3690 2.00000 83 -11.3451 2.00000 84 -11.3386 2.00000 85 -11.3151 2.00000 86 -11.3106 2.00000 87 -11.2855 2.00000 88 -11.2817 2.00000 89 -11.2590 2.00000 90 -11.2554 2.00000 91 -11.2545 2.00000 92 -11.2540 2.00000 93 -11.2429 2.00000 94 -11.2415 2.00000 95 -9.5914 2.00000 96 -9.4208 2.00000 97 -9.3879 2.00000 98 -9.2452 2.00000 99 -9.2177 2.00000 100 -9.0059 2.00000 101 -8.9984 2.00000 102 -8.8455 2.00000 103 -8.1084 2.00000 104 -7.9817 2.00000 105 -7.8924 2.00000 106 -7.8451 2.00000 107 -7.8329 2.00000 108 -7.8117 2.00000 109 -7.7656 2.00000 110 -7.7559 2.00000 111 -7.7281 2.00000 112 -7.6437 2.00000 113 -7.6407 2.00000 114 -7.6196 2.00000 115 -7.5874 2.00000 116 -7.5624 2.00000 117 -7.5432 2.00000 118 -7.5112 2.00000 119 -7.4720 2.00000 120 -7.4643 2.00000 121 -7.4012 2.00000 122 -7.3220 2.00000 123 -7.3177 2.00000 124 -7.1974 2.00000 125 -7.1272 2.00000 126 -7.1132 2.00000 127 -7.0879 2.00000 128 -7.0200 2.00000 129 -6.9131 2.00000 130 -6.8777 2.00000 131 -6.7795 2.00000 132 -6.7693 2.00000 133 -6.7339 2.00000 134 -6.7205 2.00000 135 -6.6753 2.00000 136 -6.6275 2.00000 137 -6.5300 2.00000 138 -6.5138 2.00000 139 -6.5023 2.00000 140 -6.3889 2.00000 141 -6.3761 2.00000 142 -6.3654 2.00000 143 -6.2396 2.00000 144 -6.2318 2.00000 145 -6.0886 2.00000 146 -6.0861 2.00000 147 -5.8974 2.00000 148 -5.8579 2.00000 149 -5.4928 2.00000 150 -5.4580 2.00000 151 -5.3055 2.00000 152 -5.2821 2.00000 153 -5.0905 2.00000 154 -5.0362 2.00000 155 -5.0279 2.00000 156 -4.9763 2.00000 157 -4.9631 2.00000 158 -4.8109 2.00000 159 -4.7086 2.00000 160 -4.6907 2.00000 161 -4.6835 2.00000 162 -4.5761 2.00000 163 -4.5649 2.00000 164 -4.5184 2.00000 165 -4.4708 2.00000 166 -4.4447 2.00000 167 -4.2867 2.00000 168 -4.2721 2.00000 169 -3.9269 2.00000 170 -3.8493 2.00000 171 -3.8245 2.00000 172 -3.7821 2.00000 173 -3.7538 2.00000 174 -3.7286 2.00000 175 -3.6469 2.00000 176 -3.6143 2.00000 177 -3.5994 2.00000 178 -3.5802 2.00000 179 -3.5383 2.00000 180 -3.4883 2.00000 181 -3.3998 2.00000 182 -3.3996 2.00000 183 -3.3989 2.00000 184 -3.3717 2.00000 185 -3.3277 2.00000 186 -3.3155 2.00000 187 -3.2900 2.00000 188 -3.2583 2.00000 189 -3.2573 2.00000 190 -3.2344 2.00000 191 -3.1731 2.00000 192 -3.1271 2.00000 193 -3.1034 2.00000 194 -3.0825 2.00000 195 -3.0516 2.00000 196 -2.9793 2.00000 197 -2.9759 2.00000 198 -2.9552 2.00000 199 -2.9419 2.00000 200 -2.8903 2.00000 201 -2.8732 2.00000 202 -2.7990 2.00000 203 -2.7416 2.00000 204 -2.7324 2.00000 205 -2.7198 2.00000 206 -2.6952 2.00000 207 -2.6744 2.00000 208 -2.6541 2.00000 209 -2.5443 2.00000 210 -2.5297 2.00000 211 -2.4325 2.00000 212 -2.4013 2.00000 213 -2.3889 2.00000 214 -2.3850 2.00000 215 -2.3139 2.00000 216 -2.3128 2.00000 217 -2.2973 2.00000 218 -2.2380 2.00000 219 -2.2136 2.00000 220 -2.1407 2.00000 221 -2.0779 2.00000 222 -2.0756 2.00000 223 -2.0546 2.00000 224 -1.9332 2.00000 225 -1.9294 2.00000 226 -1.9163 2.00000 227 -1.9051 2.00000 228 -1.8834 2.00000 229 -1.6885 2.00000 230 -1.6841 2.00000 231 -1.6684 2.00000 232 -1.6571 2.00000 233 -1.6220 2.00000 234 -1.6180 2.00000 235 -1.5411 2.00000 236 -1.5113 2.00000 237 -1.4184 2.00000 238 -1.4182 2.00000 239 -1.3948 2.00000 240 -1.3420 2.00000 241 -1.3100 2.00000 242 -1.3084 2.00000 243 -1.3038 2.00000 244 -1.2981 2.00000 245 -1.2730 2.00000 246 -1.2269 2.00000 247 -1.2211 2.00000 248 -1.2000 2.00000 249 -1.1964 2.00000 250 -1.1658 2.00000 251 -1.1413 2.00000 252 -1.1131 2.00000 253 -1.1048 2.00000 254 -1.0767 2.00000 255 -1.0764 2.00000 256 -1.0618 2.00000 257 -1.0406 2.00000 258 -1.0310 2.00000 259 -1.0271 2.00000 260 -1.0148 2.00000 261 -0.9882 2.00000 262 -0.9805 2.00000 263 -0.9733 2.00000 264 -0.9704 2.00000 265 -0.9692 2.00000 266 -0.9571 2.00000 267 -0.9016 2.00000 268 -0.8878 2.00000 269 -0.8684 2.00000 270 -0.8526 2.00000 271 -0.8089 2.00000 272 -0.8063 2.00000 273 -0.8031 2.00000 274 -0.7821 2.00000 275 -0.7100 2.00000 276 -0.7084 2.00000 277 -0.6998 2.00000 278 -0.6891 2.00000 279 -0.4877 2.00000 280 -0.4783 2.00000 281 4.4793 0.00000 282 5.6223 0.00000 283 5.7941 0.00000 284 6.1157 0.00000 285 6.2214 0.00000 286 6.3832 0.00000 287 6.4563 0.00000 288 6.5035 0.00000 289 6.6398 0.00000 290 6.7476 0.00000 291 6.8360 0.00000 292 6.9341 0.00000 293 6.9847 0.00000 294 7.0249 0.00000 295 7.1648 0.00000 296 7.1682 0.00000 297 7.1708 0.00000 298 7.2684 0.00000 299 7.3776 0.00000 300 7.4769 0.00000 301 7.5017 0.00000 302 7.5186 0.00000 303 7.5805 0.00000 304 7.5948 0.00000 305 7.6003 0.00000 306 7.6104 0.00000 307 7.6375 0.00000 308 7.7423 0.00000 309 7.7553 0.00000 310 7.8038 0.00000 311 7.8297 0.00000 312 7.8408 0.00000 313 7.8728 0.00000 314 7.9544 0.00000 315 7.9606 0.00000 316 7.9671 0.00000 317 7.9977 0.00000 318 8.0027 0.00000 319 8.0303 0.00000 320 8.0688 0.00000 321 8.0910 0.00000 322 8.1074 0.00000 323 8.1536 0.00000 324 8.2306 0.00000 325 8.2682 0.00000 326 8.2726 0.00000 327 8.2832 0.00000 328 8.3228 0.00000 329 8.3849 0.00000 330 8.4280 0.00000 331 8.4618 0.00000 332 8.4997 0.00000 333 8.5226 0.00000 334 8.5321 0.00000 335 8.5345 0.00000 336 8.5707 0.00000 337 8.6108 0.00000 338 8.6192 0.00000 339 8.7072 0.00000 340 8.7240 0.00000 341 8.7454 0.00000 342 8.7574 0.00000 343 8.7873 0.00000 344 8.8051 0.00000 345 8.8106 0.00000 346 8.8635 0.00000 347 8.8972 0.00000 348 8.9409 0.00000 349 8.9539 0.00000 350 9.0382 0.00000 351 9.0478 0.00000 352 9.0662 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2136 2.00000 2 -28.2136 2.00000 3 -27.8750 2.00000 4 -27.8750 2.00000 5 -27.7695 2.00000 6 -27.7695 2.00000 7 -27.7633 2.00000 8 -27.7633 2.00000 9 -23.5515 2.00000 10 -23.5439 2.00000 11 -23.4882 2.00000 12 -23.4835 2.00000 13 -23.2596 2.00000 14 -23.2531 2.00000 15 -23.1980 2.00000 16 -23.1944 2.00000 17 -20.0678 2.00000 18 -20.0431 2.00000 19 -20.0010 2.00000 20 -19.9815 2.00000 21 -19.9095 2.00000 22 -19.8960 2.00000 23 -19.8900 2.00000 24 -19.8852 2.00000 25 -19.8238 2.00000 26 -19.8060 2.00000 27 -19.7996 2.00000 28 -19.7991 2.00000 29 -19.7043 2.00000 30 -19.7037 2.00000 31 -19.6803 2.00000 32 -19.6683 2.00000 33 -19.6615 2.00000 34 -19.6503 2.00000 35 -19.6462 2.00000 36 -19.6372 2.00000 37 -19.4009 2.00000 38 -19.3644 2.00000 39 -19.3475 2.00000 40 -19.3444 2.00000 41 -19.3173 2.00000 42 -19.3077 2.00000 43 -19.2954 2.00000 44 -19.2935 2.00000 45 -19.2741 2.00000 46 -19.2689 2.00000 47 -19.2211 2.00000 48 -19.2070 2.00000 49 -19.1828 2.00000 50 -19.1538 2.00000 51 -19.1055 2.00000 52 -19.0788 2.00000 53 -19.0720 2.00000 54 -19.0701 2.00000 55 -19.0187 2.00000 56 -19.0132 2.00000 57 -19.0108 2.00000 58 -19.0026 2.00000 59 -18.9724 2.00000 60 -18.9515 2.00000 61 -18.9148 2.00000 62 -18.8902 2.00000 63 -13.5176 2.00000 64 -13.5175 2.00000 65 -12.9741 2.00000 66 -12.9736 2.00000 67 -12.9241 2.00000 68 -12.9237 2.00000 69 -12.8358 2.00000 70 -12.8354 2.00000 71 -11.7178 2.00000 72 -11.7174 2.00000 73 -11.7138 2.00000 74 -11.7131 2.00000 75 -11.6874 2.00000 76 -11.6873 2.00000 77 -11.4070 2.00000 78 -11.4069 2.00000 79 -11.3783 2.00000 80 -11.3780 2.00000 81 -11.3680 2.00000 82 -11.3676 2.00000 83 -11.3423 2.00000 84 -11.3422 2.00000 85 -11.3126 2.00000 86 -11.3126 2.00000 87 -11.2836 2.00000 88 -11.2835 2.00000 89 -11.2577 2.00000 90 -11.2573 2.00000 91 -11.2542 2.00000 92 -11.2541 2.00000 93 -11.2422 2.00000 94 -11.2422 2.00000 95 -9.5785 2.00000 96 -9.4559 2.00000 97 -9.3719 2.00000 98 -9.2563 2.00000 99 -9.1761 2.00000 100 -9.0605 2.00000 101 -8.9619 2.00000 102 -8.8537 2.00000 103 -8.0997 2.00000 104 -7.9831 2.00000 105 -7.9303 2.00000 106 -7.8325 2.00000 107 -7.8165 2.00000 108 -7.8059 2.00000 109 -7.7640 2.00000 110 -7.7634 2.00000 111 -7.7008 2.00000 112 -7.6990 2.00000 113 -7.5956 2.00000 114 -7.5931 2.00000 115 -7.5867 2.00000 116 -7.5794 2.00000 117 -7.5370 2.00000 118 -7.5311 2.00000 119 -7.4719 2.00000 120 -7.4638 2.00000 121 -7.3891 2.00000 122 -7.3382 2.00000 123 -7.2754 2.00000 124 -7.2119 2.00000 125 -7.1612 2.00000 126 -7.1206 2.00000 127 -7.0909 2.00000 128 -7.0769 2.00000 129 -6.8605 2.00000 130 -6.8473 2.00000 131 -6.8125 2.00000 132 -6.7682 2.00000 133 -6.7238 2.00000 134 -6.6784 2.00000 135 -6.6779 2.00000 136 -6.6273 2.00000 137 -6.5676 2.00000 138 -6.5325 2.00000 139 -6.4800 2.00000 140 -6.3921 2.00000 141 -6.3748 2.00000 142 -6.3674 2.00000 143 -6.2356 2.00000 144 -6.2335 2.00000 145 -6.0952 2.00000 146 -6.0774 2.00000 147 -5.8893 2.00000 148 -5.8665 2.00000 149 -5.4817 2.00000 150 -5.4660 2.00000 151 -5.3246 2.00000 152 -5.2786 2.00000 153 -5.0698 2.00000 154 -5.0540 2.00000 155 -5.0267 2.00000 156 -4.9746 2.00000 157 -4.8992 2.00000 158 -4.8671 2.00000 159 -4.7127 2.00000 160 -4.7075 2.00000 161 -4.6169 2.00000 162 -4.5934 2.00000 163 -4.5570 2.00000 164 -4.5392 2.00000 165 -4.4708 2.00000 166 -4.4614 2.00000 167 -4.2944 2.00000 168 -4.2686 2.00000 169 -3.9373 2.00000 170 -3.8646 2.00000 171 -3.8030 2.00000 172 -3.7805 2.00000 173 -3.7506 2.00000 174 -3.7190 2.00000 175 -3.6678 2.00000 176 -3.6450 2.00000 177 -3.5781 2.00000 178 -3.5712 2.00000 179 -3.5363 2.00000 180 -3.5114 2.00000 181 -3.4045 2.00000 182 -3.3969 2.00000 183 -3.3767 2.00000 184 -3.3575 2.00000 185 -3.3134 2.00000 186 -3.3092 2.00000 187 -3.2949 2.00000 188 -3.2857 2.00000 189 -3.2472 2.00000 190 -3.2301 2.00000 191 -3.1823 2.00000 192 -3.1040 2.00000 193 -3.0983 2.00000 194 -3.0688 2.00000 195 -3.0501 2.00000 196 -3.0199 2.00000 197 -3.0095 2.00000 198 -2.9745 2.00000 199 -2.9204 2.00000 200 -2.8687 2.00000 201 -2.8339 2.00000 202 -2.8201 2.00000 203 -2.7284 2.00000 204 -2.7280 2.00000 205 -2.7115 2.00000 206 -2.7012 2.00000 207 -2.6731 2.00000 208 -2.6591 2.00000 209 -2.5543 2.00000 210 -2.5230 2.00000 211 -2.4245 2.00000 212 -2.4219 2.00000 213 -2.3690 2.00000 214 -2.3635 2.00000 215 -2.3237 2.00000 216 -2.3101 2.00000 217 -2.3017 2.00000 218 -2.2673 2.00000 219 -2.2241 2.00000 220 -2.1199 2.00000 221 -2.0944 2.00000 222 -2.0641 2.00000 223 -2.0442 2.00000 224 -1.9385 2.00000 225 -1.9348 2.00000 226 -1.9166 2.00000 227 -1.9064 2.00000 228 -1.8926 2.00000 229 -1.6876 2.00000 230 -1.6849 2.00000 231 -1.6571 2.00000 232 -1.6473 2.00000 233 -1.6375 2.00000 234 -1.5893 2.00000 235 -1.5313 2.00000 236 -1.5310 2.00000 237 -1.4337 2.00000 238 -1.4131 2.00000 239 -1.3941 2.00000 240 -1.3368 2.00000 241 -1.3339 2.00000 242 -1.3084 2.00000 243 -1.2857 2.00000 244 -1.2800 2.00000 245 -1.2702 2.00000 246 -1.2404 2.00000 247 -1.2281 2.00000 248 -1.2162 2.00000 249 -1.1847 2.00000 250 -1.1560 2.00000 251 -1.1448 2.00000 252 -1.1195 2.00000 253 -1.1096 2.00000 254 -1.1078 2.00000 255 -1.0665 2.00000 256 -1.0644 2.00000 257 -1.0507 2.00000 258 -1.0249 2.00000 259 -1.0195 2.00000 260 -0.9997 2.00000 261 -0.9994 2.00000 262 -0.9772 2.00000 263 -0.9625 2.00000 264 -0.9614 2.00000 265 -0.9409 2.00000 266 -0.9247 2.00000 267 -0.9178 2.00000 268 -0.9089 2.00000 269 -0.8755 2.00000 270 -0.8653 2.00000 271 -0.8404 2.00000 272 -0.8078 2.00000 273 -0.8042 2.00000 274 -0.7768 2.00000 275 -0.7237 2.00000 276 -0.7055 2.00000 277 -0.6945 2.00000 278 -0.6572 2.00000 279 -0.4964 2.00000 280 -0.4862 2.00000 281 4.8337 0.00000 282 4.9915 0.00000 283 5.9075 0.00000 284 5.9868 0.00000 285 6.2684 0.00000 286 6.4471 0.00000 287 6.4654 0.00000 288 6.5425 0.00000 289 6.7006 0.00000 290 6.8020 0.00000 291 6.9444 0.00000 292 7.0212 0.00000 293 7.0788 0.00000 294 7.0883 0.00000 295 7.0944 0.00000 296 7.2043 0.00000 297 7.2329 0.00000 298 7.3394 0.00000 299 7.3604 0.00000 300 7.3688 0.00000 301 7.4356 0.00000 302 7.4470 0.00000 303 7.5404 0.00000 304 7.5901 0.00000 305 7.6158 0.00000 306 7.6606 0.00000 307 7.6939 0.00000 308 7.7050 0.00000 309 7.7163 0.00000 310 7.7678 0.00000 311 7.7787 0.00000 312 7.8220 0.00000 313 7.8544 0.00000 314 7.8694 0.00000 315 7.9073 0.00000 316 7.9454 0.00000 317 7.9678 0.00000 318 8.0219 0.00000 319 8.0415 0.00000 320 8.0724 0.00000 321 8.1075 0.00000 322 8.1654 0.00000 323 8.1661 0.00000 324 8.2157 0.00000 325 8.2693 0.00000 326 8.2797 0.00000 327 8.3075 0.00000 328 8.3129 0.00000 329 8.3808 0.00000 330 8.3830 0.00000 331 8.3929 0.00000 332 8.4436 0.00000 333 8.4782 0.00000 334 8.5149 0.00000 335 8.5675 0.00000 336 8.6007 0.00000 337 8.6064 0.00000 338 8.6484 0.00000 339 8.6986 0.00000 340 8.7435 0.00000 341 8.7637 0.00000 342 8.7655 0.00000 343 8.7901 0.00000 344 8.8074 0.00000 345 8.8167 0.00000 346 8.8649 0.00000 347 8.9281 0.00000 348 8.9727 0.00000 349 8.9748 0.00000 350 9.0070 0.00000 351 9.0252 0.00000 352 9.0563 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2136 2.00000 2 -28.2136 2.00000 3 -27.8750 2.00000 4 -27.8750 2.00000 5 -27.7695 2.00000 6 -27.7695 2.00000 7 -27.7634 2.00000 8 -27.7633 2.00000 9 -23.5507 2.00000 10 -23.5446 2.00000 11 -23.4890 2.00000 12 -23.4827 2.00000 13 -23.2601 2.00000 14 -23.2526 2.00000 15 -23.1976 2.00000 16 -23.1949 2.00000 17 -20.0681 2.00000 18 -20.0433 2.00000 19 -20.0006 2.00000 20 -19.9804 2.00000 21 -19.9039 2.00000 22 -19.8963 2.00000 23 -19.8952 2.00000 24 -19.8865 2.00000 25 -19.8251 2.00000 26 -19.8037 2.00000 27 -19.8022 2.00000 28 -19.7979 2.00000 29 -19.7051 2.00000 30 -19.7024 2.00000 31 -19.6825 2.00000 32 -19.6623 2.00000 33 -19.6623 2.00000 34 -19.6542 2.00000 35 -19.6469 2.00000 36 -19.6354 2.00000 37 -19.3983 2.00000 38 -19.3661 2.00000 39 -19.3477 2.00000 40 -19.3460 2.00000 41 -19.3221 2.00000 42 -19.3036 2.00000 43 -19.2973 2.00000 44 -19.2913 2.00000 45 -19.2745 2.00000 46 -19.2675 2.00000 47 -19.2266 2.00000 48 -19.1990 2.00000 49 -19.1785 2.00000 50 -19.1602 2.00000 51 -19.1067 2.00000 52 -19.0787 2.00000 53 -19.0717 2.00000 54 -19.0697 2.00000 55 -19.0192 2.00000 56 -19.0130 2.00000 57 -19.0109 2.00000 58 -19.0018 2.00000 59 -18.9725 2.00000 60 -18.9514 2.00000 61 -18.9148 2.00000 62 -18.8904 2.00000 63 -13.5182 2.00000 64 -13.5169 2.00000 65 -12.9766 2.00000 66 -12.9710 2.00000 67 -12.9249 2.00000 68 -12.9225 2.00000 69 -12.8376 2.00000 70 -12.8337 2.00000 71 -11.7181 2.00000 72 -11.7173 2.00000 73 -11.7137 2.00000 74 -11.7132 2.00000 75 -11.6874 2.00000 76 -11.6871 2.00000 77 -11.4084 2.00000 78 -11.4053 2.00000 79 -11.3784 2.00000 80 -11.3759 2.00000 81 -11.3698 2.00000 82 -11.3685 2.00000 83 -11.3456 2.00000 84 -11.3381 2.00000 85 -11.3147 2.00000 86 -11.3115 2.00000 87 -11.2857 2.00000 88 -11.2815 2.00000 89 -11.2593 2.00000 90 -11.2548 2.00000 91 -11.2547 2.00000 92 -11.2541 2.00000 93 -11.2430 2.00000 94 -11.2416 2.00000 95 -9.5914 2.00000 96 -9.4148 2.00000 97 -9.3789 2.00000 98 -9.2328 2.00000 99 -9.2211 2.00000 100 -9.0399 2.00000 101 -9.0293 2.00000 102 -8.8009 2.00000 103 -8.1015 2.00000 104 -7.9892 2.00000 105 -7.9089 2.00000 106 -7.8592 2.00000 107 -7.8241 2.00000 108 -7.8037 2.00000 109 -7.7762 2.00000 110 -7.7622 2.00000 111 -7.7233 2.00000 112 -7.6245 2.00000 113 -7.6112 2.00000 114 -7.6102 2.00000 115 -7.5907 2.00000 116 -7.5658 2.00000 117 -7.5371 2.00000 118 -7.5201 2.00000 119 -7.4687 2.00000 120 -7.4469 2.00000 121 -7.3860 2.00000 122 -7.3656 2.00000 123 -7.3232 2.00000 124 -7.2167 2.00000 125 -7.1174 2.00000 126 -7.1168 2.00000 127 -7.0927 2.00000 128 -7.0275 2.00000 129 -6.9486 2.00000 130 -6.8868 2.00000 131 -6.7434 2.00000 132 -6.7423 2.00000 133 -6.7340 2.00000 134 -6.6896 2.00000 135 -6.6505 2.00000 136 -6.6450 2.00000 137 -6.5752 2.00000 138 -6.5423 2.00000 139 -6.4850 2.00000 140 -6.3831 2.00000 141 -6.3751 2.00000 142 -6.3605 2.00000 143 -6.2438 2.00000 144 -6.2281 2.00000 145 -6.1047 2.00000 146 -6.0657 2.00000 147 -5.8813 2.00000 148 -5.8754 2.00000 149 -5.5145 2.00000 150 -5.4156 2.00000 151 -5.3446 2.00000 152 -5.2754 2.00000 153 -5.0885 2.00000 154 -5.0621 2.00000 155 -4.9856 2.00000 156 -4.9807 2.00000 157 -4.9249 2.00000 158 -4.8206 2.00000 159 -4.7554 2.00000 160 -4.7014 2.00000 161 -4.6304 2.00000 162 -4.5787 2.00000 163 -4.5637 2.00000 164 -4.5105 2.00000 165 -4.4830 2.00000 166 -4.4697 2.00000 167 -4.2992 2.00000 168 -4.2659 2.00000 169 -3.9534 2.00000 170 -3.8419 2.00000 171 -3.8249 2.00000 172 -3.7805 2.00000 173 -3.7446 2.00000 174 -3.7345 2.00000 175 -3.6345 2.00000 176 -3.6194 2.00000 177 -3.6116 2.00000 178 -3.5530 2.00000 179 -3.5378 2.00000 180 -3.5236 2.00000 181 -3.4340 2.00000 182 -3.3909 2.00000 183 -3.3769 2.00000 184 -3.3572 2.00000 185 -3.3281 2.00000 186 -3.3022 2.00000 187 -3.2885 2.00000 188 -3.2734 2.00000 189 -3.2388 2.00000 190 -3.2266 2.00000 191 -3.1814 2.00000 192 -3.1382 2.00000 193 -3.1064 2.00000 194 -3.0682 2.00000 195 -3.0305 2.00000 196 -3.0076 2.00000 197 -2.9997 2.00000 198 -2.9487 2.00000 199 -2.9276 2.00000 200 -2.8643 2.00000 201 -2.8461 2.00000 202 -2.7965 2.00000 203 -2.7333 2.00000 204 -2.7283 2.00000 205 -2.7239 2.00000 206 -2.6977 2.00000 207 -2.6945 2.00000 208 -2.6443 2.00000 209 -2.5668 2.00000 210 -2.5145 2.00000 211 -2.4493 2.00000 212 -2.4048 2.00000 213 -2.3563 2.00000 214 -2.3554 2.00000 215 -2.3479 2.00000 216 -2.3101 2.00000 217 -2.3063 2.00000 218 -2.2232 2.00000 219 -2.2038 2.00000 220 -2.1578 2.00000 221 -2.0742 2.00000 222 -2.0687 2.00000 223 -2.0589 2.00000 224 -1.9447 2.00000 225 -1.9423 2.00000 226 -1.9305 2.00000 227 -1.9114 2.00000 228 -1.8848 2.00000 229 -1.6855 2.00000 230 -1.6767 2.00000 231 -1.6534 2.00000 232 -1.6499 2.00000 233 -1.6421 2.00000 234 -1.5876 2.00000 235 -1.5336 2.00000 236 -1.5250 2.00000 237 -1.4292 2.00000 238 -1.4095 2.00000 239 -1.4055 2.00000 240 -1.3618 2.00000 241 -1.3412 2.00000 242 -1.2992 2.00000 243 -1.2928 2.00000 244 -1.2889 2.00000 245 -1.2597 2.00000 246 -1.2581 2.00000 247 -1.2047 2.00000 248 -1.1905 2.00000 249 -1.1828 2.00000 250 -1.1594 2.00000 251 -1.1528 2.00000 252 -1.1170 2.00000 253 -1.1169 2.00000 254 -1.0976 2.00000 255 -1.0624 2.00000 256 -1.0464 2.00000 257 -1.0448 2.00000 258 -1.0358 2.00000 259 -1.0316 2.00000 260 -1.0180 2.00000 261 -1.0047 2.00000 262 -1.0008 2.00000 263 -0.9611 2.00000 264 -0.9449 2.00000 265 -0.9336 2.00000 266 -0.9292 2.00000 267 -0.9228 2.00000 268 -0.8878 2.00000 269 -0.8623 2.00000 270 -0.8553 2.00000 271 -0.8402 2.00000 272 -0.8364 2.00000 273 -0.8042 2.00000 274 -0.7785 2.00000 275 -0.7209 2.00000 276 -0.7124 2.00000 277 -0.6928 2.00000 278 -0.6617 2.00000 279 -0.4933 2.00000 280 -0.4803 2.00000 281 5.0274 0.00000 282 5.1850 0.00000 283 5.2682 0.00000 284 5.7973 0.00000 285 6.3850 0.00000 286 6.4355 0.00000 287 6.6548 0.00000 288 6.7209 0.00000 289 6.8183 0.00000 290 6.8837 0.00000 291 6.9153 0.00000 292 6.9550 0.00000 293 7.0807 0.00000 294 7.1632 0.00000 295 7.1764 0.00000 296 7.1913 0.00000 297 7.2197 0.00000 298 7.2476 0.00000 299 7.2925 0.00000 300 7.3381 0.00000 301 7.4032 0.00000 302 7.5468 0.00000 303 7.5535 0.00000 304 7.6051 0.00000 305 7.6367 0.00000 306 7.6708 0.00000 307 7.7073 0.00000 308 7.7227 0.00000 309 7.7286 0.00000 310 7.7391 0.00000 311 7.8134 0.00000 312 7.8212 0.00000 313 7.8306 0.00000 314 7.8804 0.00000 315 7.8838 0.00000 316 7.9304 0.00000 317 7.9443 0.00000 318 7.9568 0.00000 319 7.9578 0.00000 320 8.0588 0.00000 321 8.0803 0.00000 322 8.1236 0.00000 323 8.2190 0.00000 324 8.2428 0.00000 325 8.2557 0.00000 326 8.2906 0.00000 327 8.3028 0.00000 328 8.3089 0.00000 329 8.4002 0.00000 330 8.4422 0.00000 331 8.4474 0.00000 332 8.4875 0.00000 333 8.5039 0.00000 334 8.5458 0.00000 335 8.5530 0.00000 336 8.5604 0.00000 337 8.5916 0.00000 338 8.6039 0.00000 339 8.6579 0.00000 340 8.6628 0.00000 341 8.7028 0.00000 342 8.7107 0.00000 343 8.7437 0.00000 344 8.8383 0.00000 345 8.8464 0.00000 346 8.8580 0.00000 347 8.8625 0.00000 348 8.9150 0.00000 349 8.9402 0.00000 350 9.0081 0.00000 351 9.0111 0.00000 352 9.0366 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2136 2.00000 2 -28.2136 2.00000 3 -27.8751 2.00000 4 -27.8750 2.00000 5 -27.7695 2.00000 6 -27.7695 2.00000 7 -27.7634 2.00000 8 -27.7633 2.00000 9 -23.5519 2.00000 10 -23.5428 2.00000 11 -23.4873 2.00000 12 -23.4842 2.00000 13 -23.2595 2.00000 14 -23.2539 2.00000 15 -23.1987 2.00000 16 -23.1941 2.00000 17 -20.0732 2.00000 18 -20.0400 2.00000 19 -20.0167 2.00000 20 -19.9647 2.00000 21 -19.9093 2.00000 22 -19.8933 2.00000 23 -19.8905 2.00000 24 -19.8848 2.00000 25 -19.8198 2.00000 26 -19.8111 2.00000 27 -19.7969 2.00000 28 -19.7963 2.00000 29 -19.7052 2.00000 30 -19.7022 2.00000 31 -19.6821 2.00000 32 -19.6820 2.00000 33 -19.6621 2.00000 34 -19.6505 2.00000 35 -19.6462 2.00000 36 -19.6262 2.00000 37 -19.3981 2.00000 38 -19.3613 2.00000 39 -19.3488 2.00000 40 -19.3421 2.00000 41 -19.3133 2.00000 42 -19.3122 2.00000 43 -19.2965 2.00000 44 -19.2933 2.00000 45 -19.2727 2.00000 46 -19.2647 2.00000 47 -19.2158 2.00000 48 -19.2078 2.00000 49 -19.1948 2.00000 50 -19.1519 2.00000 51 -19.1044 2.00000 52 -19.0819 2.00000 53 -19.0738 2.00000 54 -19.0698 2.00000 55 -19.0181 2.00000 56 -19.0146 2.00000 57 -19.0140 2.00000 58 -19.0033 2.00000 59 -18.9717 2.00000 60 -18.9510 2.00000 61 -18.9149 2.00000 62 -18.8904 2.00000 63 -13.5202 2.00000 64 -13.5197 2.00000 65 -12.9782 2.00000 66 -12.9726 2.00000 67 -12.9174 2.00000 68 -12.9162 2.00000 69 -12.8379 2.00000 70 -12.8330 2.00000 71 -11.7185 2.00000 72 -11.7179 2.00000 73 -11.7145 2.00000 74 -11.7129 2.00000 75 -11.6898 2.00000 76 -11.6892 2.00000 77 -11.4087 2.00000 78 -11.4054 2.00000 79 -11.3796 2.00000 80 -11.3758 2.00000 81 -11.3690 2.00000 82 -11.3687 2.00000 83 -11.3464 2.00000 84 -11.3392 2.00000 85 -11.3150 2.00000 86 -11.3105 2.00000 87 -11.2858 2.00000 88 -11.2816 2.00000 89 -11.2581 2.00000 90 -11.2555 2.00000 91 -11.2552 2.00000 92 -11.2543 2.00000 93 -11.2432 2.00000 94 -11.2411 2.00000 95 -9.5446 2.00000 96 -9.3556 2.00000 97 -9.3405 2.00000 98 -9.2854 2.00000 99 -9.1645 2.00000 100 -9.0841 2.00000 101 -9.0662 2.00000 102 -8.9070 2.00000 103 -8.0623 2.00000 104 -8.0449 2.00000 105 -7.9734 2.00000 106 -7.8429 2.00000 107 -7.8336 2.00000 108 -7.8198 2.00000 109 -7.7573 2.00000 110 -7.7237 2.00000 111 -7.7106 2.00000 112 -7.6602 2.00000 113 -7.6344 2.00000 114 -7.6155 2.00000 115 -7.6075 2.00000 116 -7.5661 2.00000 117 -7.5265 2.00000 118 -7.5000 2.00000 119 -7.4535 2.00000 120 -7.4426 2.00000 121 -7.4247 2.00000 122 -7.3060 2.00000 123 -7.3058 2.00000 124 -7.2317 2.00000 125 -7.1863 2.00000 126 -7.0906 2.00000 127 -7.0208 2.00000 128 -7.0108 2.00000 129 -6.8662 2.00000 130 -6.8609 2.00000 131 -6.8224 2.00000 132 -6.7758 2.00000 133 -6.6982 2.00000 134 -6.6961 2.00000 135 -6.6730 2.00000 136 -6.6365 2.00000 137 -6.5172 2.00000 138 -6.4915 2.00000 139 -6.4712 2.00000 140 -6.4280 2.00000 141 -6.4153 2.00000 142 -6.3021 2.00000 143 -6.2987 2.00000 144 -6.2671 2.00000 145 -6.0907 2.00000 146 -6.0792 2.00000 147 -5.8915 2.00000 148 -5.8551 2.00000 149 -5.4982 2.00000 150 -5.4336 2.00000 151 -5.2841 2.00000 152 -5.2688 2.00000 153 -5.1200 2.00000 154 -5.0488 2.00000 155 -5.0023 2.00000 156 -4.9735 2.00000 157 -4.9561 2.00000 158 -4.8055 2.00000 159 -4.7128 2.00000 160 -4.6781 2.00000 161 -4.6645 2.00000 162 -4.6239 2.00000 163 -4.5943 2.00000 164 -4.5023 2.00000 165 -4.4510 2.00000 166 -4.4135 2.00000 167 -4.3756 2.00000 168 -4.3489 2.00000 169 -3.9123 2.00000 170 -3.9058 2.00000 171 -3.8603 2.00000 172 -3.7510 2.00000 173 -3.7272 2.00000 174 -3.7045 2.00000 175 -3.6114 2.00000 176 -3.5835 2.00000 177 -3.5291 2.00000 178 -3.4693 2.00000 179 -3.4642 2.00000 180 -3.4484 2.00000 181 -3.4471 2.00000 182 -3.3734 2.00000 183 -3.3499 2.00000 184 -3.3373 2.00000 185 -3.3083 2.00000 186 -3.3075 2.00000 187 -3.2726 2.00000 188 -3.2623 2.00000 189 -3.2557 2.00000 190 -3.2129 2.00000 191 -3.2011 2.00000 192 -3.1818 2.00000 193 -3.1422 2.00000 194 -3.0911 2.00000 195 -3.0775 2.00000 196 -3.0325 2.00000 197 -3.0168 2.00000 198 -3.0002 2.00000 199 -2.9486 2.00000 200 -2.9204 2.00000 201 -2.8708 2.00000 202 -2.7944 2.00000 203 -2.7816 2.00000 204 -2.7724 2.00000 205 -2.7552 2.00000 206 -2.7525 2.00000 207 -2.6895 2.00000 208 -2.6717 2.00000 209 -2.5435 2.00000 210 -2.5269 2.00000 211 -2.4317 2.00000 212 -2.3899 2.00000 213 -2.3852 2.00000 214 -2.3566 2.00000 215 -2.3304 2.00000 216 -2.3170 2.00000 217 -2.2799 2.00000 218 -2.1523 2.00000 219 -2.1487 2.00000 220 -2.1222 2.00000 221 -2.0920 2.00000 222 -2.0691 2.00000 223 -2.0170 2.00000 224 -1.9416 2.00000 225 -1.9196 2.00000 226 -1.9180 2.00000 227 -1.9171 2.00000 228 -1.9118 2.00000 229 -1.6656 2.00000 230 -1.6581 2.00000 231 -1.6492 2.00000 232 -1.6429 2.00000 233 -1.6409 2.00000 234 -1.6076 2.00000 235 -1.5552 2.00000 236 -1.5427 2.00000 237 -1.4453 2.00000 238 -1.4236 2.00000 239 -1.3982 2.00000 240 -1.3378 2.00000 241 -1.3214 2.00000 242 -1.2976 2.00000 243 -1.2939 2.00000 244 -1.2806 2.00000 245 -1.2753 2.00000 246 -1.2409 2.00000 247 -1.2091 2.00000 248 -1.1962 2.00000 249 -1.1928 2.00000 250 -1.1561 2.00000 251 -1.1225 2.00000 252 -1.1125 2.00000 253 -1.1063 2.00000 254 -1.0813 2.00000 255 -1.0779 2.00000 256 -1.0599 2.00000 257 -1.0547 2.00000 258 -1.0533 2.00000 259 -1.0417 2.00000 260 -1.0176 2.00000 261 -1.0016 2.00000 262 -0.9932 2.00000 263 -0.9807 2.00000 264 -0.9664 2.00000 265 -0.9573 2.00000 266 -0.9558 2.00000 267 -0.9106 2.00000 268 -0.8951 2.00000 269 -0.8881 2.00000 270 -0.8622 2.00000 271 -0.8527 2.00000 272 -0.8091 2.00000 273 -0.8049 2.00000 274 -0.7960 2.00000 275 -0.7371 2.00000 276 -0.7036 2.00000 277 -0.7021 2.00000 278 -0.6897 2.00000 279 -0.4918 2.00000 280 -0.4705 2.00000 281 5.0508 0.00000 282 5.2624 0.00000 283 6.0213 0.00000 284 6.0475 0.00000 285 6.1301 0.00000 286 6.2583 0.00000 287 6.4115 0.00000 288 6.5939 0.00000 289 6.5970 0.00000 290 6.6584 0.00000 291 6.8501 0.00000 292 6.8596 0.00000 293 6.8940 0.00000 294 6.9898 0.00000 295 7.1087 0.00000 296 7.1368 0.00000 297 7.1878 0.00000 298 7.1961 0.00000 299 7.2152 0.00000 300 7.3871 0.00000 301 7.4241 0.00000 302 7.4631 0.00000 303 7.5329 0.00000 304 7.5787 0.00000 305 7.6160 0.00000 306 7.6288 0.00000 307 7.6812 0.00000 308 7.7222 0.00000 309 7.7644 0.00000 310 7.8440 0.00000 311 7.8542 0.00000 312 7.8766 0.00000 313 7.8820 0.00000 314 7.9065 0.00000 315 7.9222 0.00000 316 7.9849 0.00000 317 8.0354 0.00000 318 8.0777 0.00000 319 8.0792 0.00000 320 8.1176 0.00000 321 8.1747 0.00000 322 8.1872 0.00000 323 8.2310 0.00000 324 8.2345 0.00000 325 8.3132 0.00000 326 8.3163 0.00000 327 8.3557 0.00000 328 8.3921 0.00000 329 8.3981 0.00000 330 8.4146 0.00000 331 8.4155 0.00000 332 8.5348 0.00000 333 8.5717 0.00000 334 8.5847 0.00000 335 8.6042 0.00000 336 8.6309 0.00000 337 8.6337 0.00000 338 8.6948 0.00000 339 8.7020 0.00000 340 8.7072 0.00000 341 8.7172 0.00000 342 8.7710 0.00000 343 8.7743 0.00000 344 8.7831 0.00000 345 8.8893 0.00000 346 8.8928 0.00000 347 8.9143 0.00000 348 8.9169 0.00000 349 8.9493 0.00000 350 8.9590 0.00000 351 9.0418 0.00000 352 9.0548 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2136 2.00000 2 -28.2136 2.00000 3 -27.8750 2.00000 4 -27.8750 2.00000 5 -27.7695 2.00000 6 -27.7695 2.00000 7 -27.7633 2.00000 8 -27.7633 2.00000 9 -23.5512 2.00000 10 -23.5436 2.00000 11 -23.4881 2.00000 12 -23.4833 2.00000 13 -23.2600 2.00000 14 -23.2534 2.00000 15 -23.1982 2.00000 16 -23.1946 2.00000 17 -20.0729 2.00000 18 -20.0400 2.00000 19 -20.0172 2.00000 20 -19.9648 2.00000 21 -19.9052 2.00000 22 -19.8935 2.00000 23 -19.8910 2.00000 24 -19.8884 2.00000 25 -19.8152 2.00000 26 -19.8116 2.00000 27 -19.7991 2.00000 28 -19.7984 2.00000 29 -19.7040 2.00000 30 -19.7039 2.00000 31 -19.6851 2.00000 32 -19.6788 2.00000 33 -19.6597 2.00000 34 -19.6509 2.00000 35 -19.6485 2.00000 36 -19.6250 2.00000 37 -19.3955 2.00000 38 -19.3637 2.00000 39 -19.3488 2.00000 40 -19.3435 2.00000 41 -19.3176 2.00000 42 -19.3078 2.00000 43 -19.2954 2.00000 44 -19.2947 2.00000 45 -19.2725 2.00000 46 -19.2643 2.00000 47 -19.2213 2.00000 48 -19.2037 2.00000 49 -19.1865 2.00000 50 -19.1581 2.00000 51 -19.1049 2.00000 52 -19.0815 2.00000 53 -19.0744 2.00000 54 -19.0690 2.00000 55 -19.0187 2.00000 56 -19.0154 2.00000 57 -19.0132 2.00000 58 -19.0024 2.00000 59 -18.9718 2.00000 60 -18.9509 2.00000 61 -18.9148 2.00000 62 -18.8906 2.00000 63 -13.5200 2.00000 64 -13.5198 2.00000 65 -12.9757 2.00000 66 -12.9754 2.00000 67 -12.9169 2.00000 68 -12.9166 2.00000 69 -12.8354 2.00000 70 -12.8352 2.00000 71 -11.7185 2.00000 72 -11.7181 2.00000 73 -11.7140 2.00000 74 -11.7134 2.00000 75 -11.6896 2.00000 76 -11.6894 2.00000 77 -11.4072 2.00000 78 -11.4072 2.00000 79 -11.3788 2.00000 80 -11.3784 2.00000 81 -11.3680 2.00000 82 -11.3676 2.00000 83 -11.3432 2.00000 84 -11.3432 2.00000 85 -11.3126 2.00000 86 -11.3125 2.00000 87 -11.2837 2.00000 88 -11.2836 2.00000 89 -11.2570 2.00000 90 -11.2568 2.00000 91 -11.2549 2.00000 92 -11.2548 2.00000 93 -11.2421 2.00000 94 -11.2420 2.00000 95 -9.5445 2.00000 96 -9.3550 2.00000 97 -9.3396 2.00000 98 -9.2783 2.00000 99 -9.1663 2.00000 100 -9.0928 2.00000 101 -9.0687 2.00000 102 -8.9021 2.00000 103 -8.0624 2.00000 104 -8.0431 2.00000 105 -7.9761 2.00000 106 -7.8493 2.00000 107 -7.8394 2.00000 108 -7.7870 2.00000 109 -7.7606 2.00000 110 -7.7302 2.00000 111 -7.7206 2.00000 112 -7.7002 2.00000 113 -7.6441 2.00000 114 -7.5929 2.00000 115 -7.5769 2.00000 116 -7.5444 2.00000 117 -7.5275 2.00000 118 -7.5164 2.00000 119 -7.4590 2.00000 120 -7.4385 2.00000 121 -7.4120 2.00000 122 -7.3175 2.00000 123 -7.3075 2.00000 124 -7.2341 2.00000 125 -7.1954 2.00000 126 -7.0834 2.00000 127 -7.0217 2.00000 128 -7.0064 2.00000 129 -6.8800 2.00000 130 -6.8530 2.00000 131 -6.8206 2.00000 132 -6.7835 2.00000 133 -6.7032 2.00000 134 -6.6803 2.00000 135 -6.6725 2.00000 136 -6.6638 2.00000 137 -6.5043 2.00000 138 -6.4771 2.00000 139 -6.4526 2.00000 140 -6.4484 2.00000 141 -6.4121 2.00000 142 -6.3026 2.00000 143 -6.2887 2.00000 144 -6.2843 2.00000 145 -6.0904 2.00000 146 -6.0780 2.00000 147 -5.8822 2.00000 148 -5.8652 2.00000 149 -5.4759 2.00000 150 -5.4438 2.00000 151 -5.2926 2.00000 152 -5.2815 2.00000 153 -5.0855 2.00000 154 -5.0808 2.00000 155 -5.0168 2.00000 156 -4.9753 2.00000 157 -4.8839 2.00000 158 -4.8684 2.00000 159 -4.6852 2.00000 160 -4.6706 2.00000 161 -4.6622 2.00000 162 -4.6387 2.00000 163 -4.5603 2.00000 164 -4.5515 2.00000 165 -4.4499 2.00000 166 -4.4192 2.00000 167 -4.3808 2.00000 168 -4.3446 2.00000 169 -3.9163 2.00000 170 -3.9148 2.00000 171 -3.8477 2.00000 172 -3.7302 2.00000 173 -3.7300 2.00000 174 -3.7142 2.00000 175 -3.6185 2.00000 176 -3.5726 2.00000 177 -3.5144 2.00000 178 -3.4782 2.00000 179 -3.4671 2.00000 180 -3.4622 2.00000 181 -3.4557 2.00000 182 -3.3599 2.00000 183 -3.3491 2.00000 184 -3.3467 2.00000 185 -3.3182 2.00000 186 -3.2910 2.00000 187 -3.2882 2.00000 188 -3.2578 2.00000 189 -3.2357 2.00000 190 -3.2145 2.00000 191 -3.1971 2.00000 192 -3.1732 2.00000 193 -3.1516 2.00000 194 -3.0691 2.00000 195 -3.0664 2.00000 196 -3.0550 2.00000 197 -3.0040 2.00000 198 -2.9856 2.00000 199 -2.9296 2.00000 200 -2.9241 2.00000 201 -2.8669 2.00000 202 -2.8619 2.00000 203 -2.7904 2.00000 204 -2.7729 2.00000 205 -2.7530 2.00000 206 -2.7279 2.00000 207 -2.6953 2.00000 208 -2.6840 2.00000 209 -2.5362 2.00000 210 -2.5081 2.00000 211 -2.4253 2.00000 212 -2.4018 2.00000 213 -2.3690 2.00000 214 -2.3623 2.00000 215 -2.3391 2.00000 216 -2.3081 2.00000 217 -2.2830 2.00000 218 -2.1733 2.00000 219 -2.1640 2.00000 220 -2.0975 2.00000 221 -2.0851 2.00000 222 -2.0714 2.00000 223 -2.0236 2.00000 224 -1.9398 2.00000 225 -1.9343 2.00000 226 -1.9272 2.00000 227 -1.9231 2.00000 228 -1.9035 2.00000 229 -1.6708 2.00000 230 -1.6552 2.00000 231 -1.6488 2.00000 232 -1.6413 2.00000 233 -1.6244 2.00000 234 -1.6067 2.00000 235 -1.5604 2.00000 236 -1.5302 2.00000 237 -1.4553 2.00000 238 -1.4201 2.00000 239 -1.3972 2.00000 240 -1.3413 2.00000 241 -1.3232 2.00000 242 -1.2987 2.00000 243 -1.2919 2.00000 244 -1.2821 2.00000 245 -1.2697 2.00000 246 -1.2419 2.00000 247 -1.2366 2.00000 248 -1.1944 2.00000 249 -1.1653 2.00000 250 -1.1444 2.00000 251 -1.1397 2.00000 252 -1.1300 2.00000 253 -1.1122 2.00000 254 -1.1072 2.00000 255 -1.0944 2.00000 256 -1.0575 2.00000 257 -1.0495 2.00000 258 -1.0233 2.00000 259 -1.0148 2.00000 260 -1.0108 2.00000 261 -0.9825 2.00000 262 -0.9729 2.00000 263 -0.9635 2.00000 264 -0.9613 2.00000 265 -0.9563 2.00000 266 -0.9474 2.00000 267 -0.9438 2.00000 268 -0.9237 2.00000 269 -0.8749 2.00000 270 -0.8695 2.00000 271 -0.8440 2.00000 272 -0.8385 2.00000 273 -0.7995 2.00000 274 -0.7983 2.00000 275 -0.7650 2.00000 276 -0.7109 2.00000 277 -0.6967 2.00000 278 -0.6520 2.00000 279 -0.4929 2.00000 280 -0.4844 2.00000 281 5.2248 0.00000 282 5.5212 0.00000 283 5.5894 0.00000 284 5.6645 0.00000 285 6.1930 0.00000 286 6.2518 0.00000 287 6.4264 0.00000 288 6.5820 0.00000 289 6.5922 0.00000 290 6.7105 0.00000 291 6.8880 0.00000 292 6.9037 0.00000 293 7.0207 0.00000 294 7.1245 0.00000 295 7.1547 0.00000 296 7.1652 0.00000 297 7.1927 0.00000 298 7.2879 0.00000 299 7.3259 0.00000 300 7.3447 0.00000 301 7.4260 0.00000 302 7.4607 0.00000 303 7.4619 0.00000 304 7.6085 0.00000 305 7.6338 0.00000 306 7.6359 0.00000 307 7.7101 0.00000 308 7.7163 0.00000 309 7.7247 0.00000 310 7.7542 0.00000 311 7.8254 0.00000 312 7.8709 0.00000 313 7.8754 0.00000 314 7.9067 0.00000 315 7.9563 0.00000 316 7.9882 0.00000 317 8.0050 0.00000 318 8.0140 0.00000 319 8.0686 0.00000 320 8.0987 0.00000 321 8.1566 0.00000 322 8.2082 0.00000 323 8.2453 0.00000 324 8.2489 0.00000 325 8.2668 0.00000 326 8.3104 0.00000 327 8.3240 0.00000 328 8.3451 0.00000 329 8.3901 0.00000 330 8.4105 0.00000 331 8.4481 0.00000 332 8.4506 0.00000 333 8.4674 0.00000 334 8.5477 0.00000 335 8.5809 0.00000 336 8.6160 0.00000 337 8.6280 0.00000 338 8.6534 0.00000 339 8.6695 0.00000 340 8.7294 0.00000 341 8.7460 0.00000 342 8.7961 0.00000 343 8.8439 0.00000 344 8.8713 0.00000 345 8.8895 0.00000 346 8.9111 0.00000 347 8.9520 0.00000 348 8.9648 0.00000 349 8.9812 0.00000 350 9.0186 0.00000 351 9.0282 0.00000 352 9.0592 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2136 2.00000 2 -28.2136 2.00000 3 -27.8750 2.00000 4 -27.8750 2.00000 5 -27.7695 2.00000 6 -27.7695 2.00000 7 -27.7634 2.00000 8 -27.7633 2.00000 9 -23.5505 2.00000 10 -23.5444 2.00000 11 -23.4889 2.00000 12 -23.4825 2.00000 13 -23.2604 2.00000 14 -23.2530 2.00000 15 -23.1978 2.00000 16 -23.1950 2.00000 17 -20.0731 2.00000 18 -20.0402 2.00000 19 -20.0170 2.00000 20 -19.9633 2.00000 21 -19.8991 2.00000 22 -19.8980 2.00000 23 -19.8926 2.00000 24 -19.8908 2.00000 25 -19.8122 2.00000 26 -19.8104 2.00000 27 -19.8003 2.00000 28 -19.8003 2.00000 29 -19.7056 2.00000 30 -19.7028 2.00000 31 -19.6867 2.00000 32 -19.6765 2.00000 33 -19.6585 2.00000 34 -19.6533 2.00000 35 -19.6491 2.00000 36 -19.6237 2.00000 37 -19.3927 2.00000 38 -19.3655 2.00000 39 -19.3490 2.00000 40 -19.3450 2.00000 41 -19.3224 2.00000 42 -19.3036 2.00000 43 -19.2974 2.00000 44 -19.2925 2.00000 45 -19.2725 2.00000 46 -19.2642 2.00000 47 -19.2261 2.00000 48 -19.1954 2.00000 49 -19.1841 2.00000 50 -19.1616 2.00000 51 -19.1058 2.00000 52 -19.0816 2.00000 53 -19.0749 2.00000 54 -19.0690 2.00000 55 -19.0193 2.00000 56 -19.0165 2.00000 57 -19.0120 2.00000 58 -19.0017 2.00000 59 -18.9718 2.00000 60 -18.9507 2.00000 61 -18.9148 2.00000 62 -18.8908 2.00000 63 -13.5204 2.00000 64 -13.5195 2.00000 65 -12.9779 2.00000 66 -12.9730 2.00000 67 -12.9178 2.00000 68 -12.9155 2.00000 69 -12.8379 2.00000 70 -12.8328 2.00000 71 -11.7184 2.00000 72 -11.7182 2.00000 73 -11.7151 2.00000 74 -11.7123 2.00000 75 -11.6897 2.00000 76 -11.6894 2.00000 77 -11.4086 2.00000 78 -11.4055 2.00000 79 -11.3792 2.00000 80 -11.3765 2.00000 81 -11.3695 2.00000 82 -11.3685 2.00000 83 -11.3470 2.00000 84 -11.3386 2.00000 85 -11.3146 2.00000 86 -11.3114 2.00000 87 -11.2861 2.00000 88 -11.2813 2.00000 89 -11.2583 2.00000 90 -11.2558 2.00000 91 -11.2551 2.00000 92 -11.2540 2.00000 93 -11.2432 2.00000 94 -11.2410 2.00000 95 -9.5442 2.00000 96 -9.3542 2.00000 97 -9.3388 2.00000 98 -9.2703 2.00000 99 -9.1707 2.00000 100 -9.0959 2.00000 101 -9.0754 2.00000 102 -8.8973 2.00000 103 -8.0634 2.00000 104 -8.0418 2.00000 105 -7.9783 2.00000 106 -7.8594 2.00000 107 -7.8244 2.00000 108 -7.7809 2.00000 109 -7.7633 2.00000 110 -7.7615 2.00000 111 -7.7160 2.00000 112 -7.6602 2.00000 113 -7.6479 2.00000 114 -7.6141 2.00000 115 -7.5865 2.00000 116 -7.5553 2.00000 117 -7.5109 2.00000 118 -7.4814 2.00000 119 -7.4624 2.00000 120 -7.4400 2.00000 121 -7.4154 2.00000 122 -7.3402 2.00000 123 -7.3031 2.00000 124 -7.2480 2.00000 125 -7.1836 2.00000 126 -7.0757 2.00000 127 -7.0193 2.00000 128 -6.9956 2.00000 129 -6.8825 2.00000 130 -6.8749 2.00000 131 -6.8148 2.00000 132 -6.7463 2.00000 133 -6.7379 2.00000 134 -6.7366 2.00000 135 -6.6641 2.00000 136 -6.6307 2.00000 137 -6.4810 2.00000 138 -6.4743 2.00000 139 -6.4579 2.00000 140 -6.4510 2.00000 141 -6.4110 2.00000 142 -6.3106 2.00000 143 -6.3017 2.00000 144 -6.2674 2.00000 145 -6.1034 2.00000 146 -6.0618 2.00000 147 -5.8768 2.00000 148 -5.8758 2.00000 149 -5.4960 2.00000 150 -5.3874 2.00000 151 -5.3249 2.00000 152 -5.2781 2.00000 153 -5.1028 2.00000 154 -5.0706 2.00000 155 -5.0200 2.00000 156 -4.9679 2.00000 157 -4.9438 2.00000 158 -4.8020 2.00000 159 -4.6833 2.00000 160 -4.6646 2.00000 161 -4.6598 2.00000 162 -4.6473 2.00000 163 -4.5982 2.00000 164 -4.5340 2.00000 165 -4.4430 2.00000 166 -4.4267 2.00000 167 -4.3794 2.00000 168 -4.3490 2.00000 169 -3.9172 2.00000 170 -3.9070 2.00000 171 -3.8638 2.00000 172 -3.7497 2.00000 173 -3.7234 2.00000 174 -3.6858 2.00000 175 -3.6040 2.00000 176 -3.5592 2.00000 177 -3.5050 2.00000 178 -3.4973 2.00000 179 -3.4767 2.00000 180 -3.4724 2.00000 181 -3.4312 2.00000 182 -3.3926 2.00000 183 -3.3652 2.00000 184 -3.3281 2.00000 185 -3.2880 2.00000 186 -3.2870 2.00000 187 -3.2813 2.00000 188 -3.2516 2.00000 189 -3.2341 2.00000 190 -3.2151 2.00000 191 -3.2117 2.00000 192 -3.1698 2.00000 193 -3.1500 2.00000 194 -3.0863 2.00000 195 -3.0850 2.00000 196 -3.0683 2.00000 197 -3.0019 2.00000 198 -2.9620 2.00000 199 -2.9433 2.00000 200 -2.9108 2.00000 201 -2.8585 2.00000 202 -2.8539 2.00000 203 -2.8012 2.00000 204 -2.7783 2.00000 205 -2.7510 2.00000 206 -2.7086 2.00000 207 -2.6918 2.00000 208 -2.6782 2.00000 209 -2.5720 2.00000 210 -2.4903 2.00000 211 -2.4224 2.00000 212 -2.4013 2.00000 213 -2.3800 2.00000 214 -2.3498 2.00000 215 -2.3325 2.00000 216 -2.3178 2.00000 217 -2.2830 2.00000 218 -2.1734 2.00000 219 -2.1435 2.00000 220 -2.1108 2.00000 221 -2.0910 2.00000 222 -2.0845 2.00000 223 -2.0255 2.00000 224 -1.9602 2.00000 225 -1.9259 2.00000 226 -1.9215 2.00000 227 -1.9201 2.00000 228 -1.9156 2.00000 229 -1.6671 2.00000 230 -1.6582 2.00000 231 -1.6477 2.00000 232 -1.6391 2.00000 233 -1.6121 2.00000 234 -1.6079 2.00000 235 -1.5516 2.00000 236 -1.5274 2.00000 237 -1.4425 2.00000 238 -1.4243 2.00000 239 -1.3916 2.00000 240 -1.3747 2.00000 241 -1.3265 2.00000 242 -1.3091 2.00000 243 -1.3020 2.00000 244 -1.3007 2.00000 245 -1.2766 2.00000 246 -1.2675 2.00000 247 -1.2010 2.00000 248 -1.1978 2.00000 249 -1.1536 2.00000 250 -1.1454 2.00000 251 -1.1297 2.00000 252 -1.1250 2.00000 253 -1.0983 2.00000 254 -1.0782 2.00000 255 -1.0657 2.00000 256 -1.0481 2.00000 257 -1.0463 2.00000 258 -1.0408 2.00000 259 -1.0402 2.00000 260 -1.0152 2.00000 261 -1.0029 2.00000 262 -0.9869 2.00000 263 -0.9743 2.00000 264 -0.9590 2.00000 265 -0.9573 2.00000 266 -0.9391 2.00000 267 -0.9163 2.00000 268 -0.9060 2.00000 269 -0.8792 2.00000 270 -0.8729 2.00000 271 -0.8435 2.00000 272 -0.8399 2.00000 273 -0.8007 2.00000 274 -0.7986 2.00000 275 -0.7825 2.00000 276 -0.7212 2.00000 277 -0.6899 2.00000 278 -0.6556 2.00000 279 -0.4852 2.00000 280 -0.4831 2.00000 281 5.3163 0.00000 282 5.5288 0.00000 283 5.7506 0.00000 284 5.7871 0.00000 285 5.8559 0.00000 286 5.9918 0.00000 287 6.1935 0.00000 288 6.4833 0.00000 289 6.8025 0.00000 290 6.8172 0.00000 291 6.9547 0.00000 292 7.0492 0.00000 293 7.0724 0.00000 294 7.1536 0.00000 295 7.1621 0.00000 296 7.1935 0.00000 297 7.2094 0.00000 298 7.2517 0.00000 299 7.2988 0.00000 300 7.4010 0.00000 301 7.4293 0.00000 302 7.5236 0.00000 303 7.5796 0.00000 304 7.5850 0.00000 305 7.5973 0.00000 306 7.6680 0.00000 307 7.6938 0.00000 308 7.7124 0.00000 309 7.7271 0.00000 310 7.8214 0.00000 311 7.8413 0.00000 312 7.8419 0.00000 313 7.8606 0.00000 314 7.9276 0.00000 315 7.9370 0.00000 316 7.9607 0.00000 317 8.0113 0.00000 318 8.0485 0.00000 319 8.0520 0.00000 320 8.0850 0.00000 321 8.0990 0.00000 322 8.1483 0.00000 323 8.1778 0.00000 324 8.2235 0.00000 325 8.2425 0.00000 326 8.2744 0.00000 327 8.2756 0.00000 328 8.3431 0.00000 329 8.3829 0.00000 330 8.4181 0.00000 331 8.4410 0.00000 332 8.4633 0.00000 333 8.5145 0.00000 334 8.5629 0.00000 335 8.5762 0.00000 336 8.5990 0.00000 337 8.6369 0.00000 338 8.6483 0.00000 339 8.6825 0.00000 340 8.7007 0.00000 341 8.7382 0.00000 342 8.7398 0.00000 343 8.7635 0.00000 344 8.8653 0.00000 345 8.8688 0.00000 346 8.9548 0.00000 347 8.9840 0.00000 348 8.9890 0.00000 349 9.0361 0.00000 350 9.0382 0.00000 351 9.0832 0.00000 352 9.0949 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 -14.710 0.099 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.099 -2.126 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.786 0.000 -0.000 -16.538 0.000 -0.000 -0.000 -0.001 0.000 -16.789 0.001 0.000 -16.541 0.001 -0.001 -0.001 -0.000 0.001 -16.787 -0.000 0.001 -16.540 -0.000 -0.000 -16.538 0.000 -0.000 -16.287 0.000 -0.000 -0.000 -0.001 0.000 -16.541 0.001 0.000 -16.289 0.000 -0.001 -0.001 -0.000 0.001 -16.540 -0.000 0.000 -16.288 -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 -0.011 -0.024 -0.000 0.011 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.208 -0.000 0.067 0.015 0.000 -0.059 -0.002 0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.000 3.233 0.000 0.000 -1.228 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.011 0.067 0.000 3.071 -0.035 -0.000 -1.097 0.037 0.000 -0.000 0.029 -0.013 -0.005 -0.024 0.015 0.000 -0.035 3.216 -0.000 0.037 -1.224 0.000 0.000 -0.017 -0.010 -0.008 -0.000 0.000 -1.228 -0.000 -0.000 1.236 0.000 0.000 -0.024 -0.005 -0.000 -0.000 -0.000 0.011 -0.059 -0.000 -1.097 0.037 0.000 1.133 -0.039 -0.000 0.000 -0.024 0.013 0.004 0.024 -0.002 -0.000 0.037 -1.224 0.000 -0.039 1.243 -0.000 -0.000 0.013 0.009 0.009 -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 0.029 -0.017 -0.000 -0.024 0.013 -0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.013 -0.010 -0.000 0.013 0.009 0.000 -0.000 0.002 0.003 -0.000 0.000 0.000 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: 2926381 Edisp (eV): -12.38855 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.86576 1133.86576 1133.86576 Ewald -5212.03615 -8249.11703 -7146.47537 -0.00006 0.00007 383.97865 Hartree 6000.72289 3967.87831 4404.24744 0.00002 -0.00001 268.12516 E(xc) -2508.81649 -2513.59307 -2509.76333 0.00004 0.00000 1.14173 Local -9051.04538 -4202.76125 -5517.83714 0.00054 -0.00003 -634.92024 n-local -684.15305 -693.85644 -683.60966 0.00395 -0.00305 -2.37575 augment 156.96180 170.81914 155.44117 -0.00047 -0.00007 -0.34048 Kinetic 10178.78708 10402.10802 10177.67035 0.06674 -0.00066 -16.10660 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97443 -14.98706 -13.72004 -0.00000 0.00000 0.43640 ------------------------------------------------------------------------------------- Total 0.31203 0.35638 -0.18083 0.00000 0.00000 -0.06112 in kB 0.32828 0.37494 -0.19024 0.00000 0.00000 -0.06431 external pressure = 0.17 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1522.87 direct lattice vectors reciprocal lattice vectors 19.900162741 0.000000000 -0.223582693 0.050305552 -0.062487864 0.004869224 9.950081370 8.001553658 -0.111791342 -0.000000000 0.124975729 0.000000000 -0.926720850 -0.000000000 9.574257516 0.001174760 -0.000000000 0.104560450 length of vectors 19.901418701 12.768769616 9.619002990 0.080368471 0.124975729 0.104567049 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.434E-05 0.539E+02 0.126E+03 -.213E-05 -.542E+02 0.552E+00 -.413E-13 0.332E+00 -.159E-02 0.364E-07 0.206E-02 0.126E+03 -.434E-05 -.539E+02 -.126E+03 0.213E-05 0.542E+02 -.552E+00 0.413E-13 -.332E+00 0.159E-02 -.364E-07 -.206E-02 -.141E+03 0.406E-06 0.636E+02 0.140E+03 0.224E-05 -.637E+02 0.520E+00 -.153E-13 0.123E+00 0.311E-02 -.557E-07 0.650E-03 0.141E+03 -.406E-06 -.636E+02 -.140E+03 -.224E-05 0.637E+02 -.520E+00 0.153E-13 -.123E+00 -.311E-02 0.557E-07 -.650E-03 -.350E+02 -.735E+02 -.637E+02 0.344E+02 0.730E+02 0.642E+02 0.506E+00 0.518E+00 -.397E+00 -.152E-02 0.212E-02 -.120E-02 0.350E+02 -.735E+02 0.637E+02 -.344E+02 0.730E+02 -.642E+02 -.506E+00 0.518E+00 0.397E+00 0.152E-02 0.212E-02 0.120E-02 0.350E+02 0.735E+02 0.637E+02 -.344E+02 -.730E+02 -.642E+02 -.506E+00 -.518E+00 0.397E+00 0.152E-02 -.212E-02 0.120E-02 -.350E+02 0.735E+02 -.637E+02 0.344E+02 -.730E+02 0.642E+02 0.506E+00 -.518E+00 -.397E+00 -.152E-02 -.212E-02 -.120E-02 -.885E-11 -.131E-12 -.727E-12 0.259E-11 0.182E-11 -.240E-11 -.414E-24 0.557E-26 0.414E-24 0.150E-11 -.593E-12 0.231E-11 -.946E-14 0.531E-14 0.859E-14 0.249E-13 0.193E-12 -.504E-13 0.124E-23 -.143E-23 0.000E+00 -.499E-12 -.382E-11 -.176E-11 -.303E-13 0.179E-13 -.233E-13 0.153E-13 -.720E-12 -.334E-12 0.879E-24 0.438E-24 -.414E-24 -.126E-11 -.199E-11 0.176E-11 0.261E-11 0.937E-12 -.198E-11 0.123E-11 0.761E-12 0.213E-12 -.158E-23 -.100E-24 0.000E+00 -.696E-12 -.779E-12 0.133E-11 -.607E+00 0.386E-01 0.122E+01 0.599E+00 0.975E-01 -.153E+01 0.182E-01 -.104E+00 0.301E+00 -.119E-03 0.779E-03 -.271E-03 0.607E+00 0.386E-01 -.122E+01 -.599E+00 0.975E-01 0.153E+01 -.182E-01 -.104E+00 -.301E+00 0.119E-03 0.779E-03 0.271E-03 0.607E+00 -.386E-01 -.122E+01 -.599E+00 -.975E-01 0.153E+01 -.182E-01 0.104E+00 -.301E+00 0.119E-03 -.779E-03 0.271E-03 -.607E+00 -.386E-01 0.122E+01 0.599E+00 -.975E-01 -.153E+01 0.182E-01 0.104E+00 0.301E+00 -.119E-03 -.779E-03 -.271E-03 -.526E+02 0.539E+01 -.637E+01 0.517E+02 -.731E+01 0.686E+01 0.957E+00 0.192E+01 -.502E+00 -.277E-02 0.569E-03 -.223E-04 0.526E+02 0.539E+01 0.637E+01 -.517E+02 -.731E+01 -.686E+01 -.957E+00 0.192E+01 0.502E+00 0.277E-02 0.569E-03 0.222E-04 0.526E+02 -.539E+01 0.637E+01 -.517E+02 0.731E+01 -.686E+01 -.957E+00 -.192E+01 0.502E+00 0.277E-02 -.569E-03 0.223E-04 -.526E+02 -.539E+01 -.637E+01 0.517E+02 0.731E+01 0.686E+01 0.957E+00 -.192E+01 -.502E+00 -.277E-02 -.569E-03 -.222E-04 0.527E+02 -.505E+01 0.113E+02 -.553E+02 0.665E+01 -.113E+02 0.258E+01 -.155E+01 0.909E-02 0.242E-02 0.371E-02 0.517E-03 -.527E+02 -.505E+01 -.113E+02 0.553E+02 0.665E+01 0.113E+02 -.258E+01 -.155E+01 -.909E-02 -.242E-02 0.371E-02 -.517E-03 -.527E+02 0.505E+01 -.113E+02 0.553E+02 -.665E+01 0.113E+02 -.258E+01 0.155E+01 -.909E-02 -.242E-02 -.371E-02 -.517E-03 0.527E+02 0.505E+01 0.113E+02 -.553E+02 -.665E+01 -.113E+02 0.258E+01 0.155E+01 0.909E-02 0.242E-02 -.371E-02 0.517E-03 0.861E+01 -.133E-05 -.543E+02 -.898E+01 -.664E-06 0.545E+02 0.359E+00 0.300E-13 -.241E+00 0.573E-02 -.530E-07 -.105E-02 -.861E+01 0.133E-05 0.543E+02 0.898E+01 0.664E-06 -.545E+02 -.359E+00 -.300E-13 0.241E+00 -.573E-02 0.530E-07 0.105E-02 0.359E+02 -.872E-06 0.716E+02 -.364E+02 0.258E-05 -.720E+02 0.602E+00 -.571E-13 0.459E+00 0.178E-02 -.417E-07 -.603E-02 -.359E+02 0.872E-06 -.716E+02 0.364E+02 -.258E-05 0.720E+02 -.602E+00 0.571E-13 -.459E+00 -.178E-02 0.417E-07 0.603E-02 0.205E+02 -.815E+02 0.309E+02 -.208E+02 0.817E+02 -.314E+02 0.262E+00 -.135E+00 0.398E+00 -.694E-03 -.187E-02 -.316E-03 -.205E+02 -.815E+02 -.309E+02 0.208E+02 0.817E+02 0.314E+02 -.262E+00 -.135E+00 -.398E+00 0.694E-03 -.187E-02 0.316E-03 -.205E+02 0.815E+02 -.309E+02 0.208E+02 -.817E+02 0.314E+02 -.262E+00 0.135E+00 -.398E+00 0.694E-03 0.187E-02 0.316E-03 0.205E+02 0.815E+02 0.309E+02 -.208E+02 -.817E+02 -.314E+02 0.262E+00 0.135E+00 0.398E+00 -.694E-03 0.187E-02 -.316E-03 0.227E+02 -.228E+03 0.100E+03 -.325E+02 0.264E+03 -.120E+03 0.993E+01 -.354E+02 0.201E+02 -.559E-02 0.727E-02 -.481E-02 -.227E+02 -.228E+03 -.100E+03 0.325E+02 0.264E+03 0.120E+03 -.993E+01 -.354E+02 -.201E+02 0.559E-02 0.727E-02 0.481E-02 -.227E+02 0.228E+03 -.100E+03 0.325E+02 -.264E+03 0.120E+03 -.993E+01 0.354E+02 -.201E+02 0.559E-02 -.727E-02 0.481E-02 0.227E+02 0.228E+03 0.100E+03 -.325E+02 -.264E+03 -.120E+03 0.993E+01 0.354E+02 0.201E+02 -.559E-02 -.727E-02 -.481E-02 0.114E+02 0.234E+03 0.111E+03 -.200E+02 -.270E+03 -.133E+03 0.853E+01 0.361E+02 0.222E+02 -.337E-03 0.375E-02 0.655E-03 -.114E+02 0.234E+03 -.111E+03 0.200E+02 -.270E+03 0.133E+03 -.853E+01 0.361E+02 -.222E+02 0.337E-03 0.375E-02 -.655E-03 -.114E+02 -.234E+03 -.111E+03 0.200E+02 0.270E+03 0.133E+03 -.853E+01 -.361E+02 -.222E+02 0.337E-03 -.375E-02 -.655E-03 0.114E+02 -.234E+03 0.111E+03 -.200E+02 0.270E+03 -.133E+03 0.853E+01 -.361E+02 0.222E+02 -.337E-03 -.375E-02 0.655E-03 0.370E+02 0.151E+02 -.233E+03 -.513E+02 -.170E+02 0.274E+03 0.144E+02 0.183E+01 -.410E+02 -.181E-02 0.141E-02 -.362E-02 -.370E+02 0.151E+02 0.233E+03 0.513E+02 -.170E+02 -.274E+03 -.144E+02 0.183E+01 0.410E+02 0.181E-02 0.141E-02 0.362E-02 -.370E+02 -.151E+02 0.233E+03 0.513E+02 0.170E+02 -.274E+03 -.144E+02 -.183E+01 0.410E+02 0.181E-02 -.141E-02 0.362E-02 0.370E+02 -.151E+02 -.233E+03 -.513E+02 0.170E+02 0.274E+03 0.144E+02 -.183E+01 -.410E+02 -.181E-02 -.141E-02 -.362E-02 -.114E+02 -.202E+03 0.998E+02 0.310E+01 0.236E+03 -.116E+03 0.835E+01 -.341E+02 0.165E+02 -.444E-02 -.101E-02 -.506E-03 0.114E+02 -.202E+03 -.998E+02 -.310E+01 0.236E+03 0.116E+03 -.835E+01 -.341E+02 -.165E+02 0.444E-02 -.101E-02 0.506E-03 0.114E+02 0.202E+03 -.998E+02 -.310E+01 -.236E+03 0.116E+03 -.835E+01 0.341E+02 -.165E+02 0.444E-02 0.101E-02 0.506E-03 -.114E+02 0.202E+03 0.998E+02 0.310E+01 -.236E+03 -.116E+03 0.835E+01 0.341E+02 0.165E+02 -.444E-02 0.101E-02 -.506E-03 0.673E+01 0.194E+03 0.103E+03 -.172E+02 -.226E+03 -.120E+03 0.105E+02 0.320E+02 0.161E+02 -.275E-02 0.799E-02 -.714E-03 -.673E+01 0.194E+03 -.103E+03 0.172E+02 -.226E+03 0.120E+03 -.105E+02 0.320E+02 -.161E+02 0.275E-02 0.799E-02 0.714E-03 -.673E+01 -.194E+03 -.103E+03 0.172E+02 0.226E+03 0.120E+03 -.105E+02 -.320E+02 -.161E+02 0.275E-02 -.799E-02 0.714E-03 0.673E+01 -.194E+03 0.103E+03 -.172E+02 0.226E+03 -.120E+03 0.105E+02 -.320E+02 0.161E+02 -.275E-02 -.799E-02 -.714E-03 0.245E+02 -.145E+02 -.223E+03 -.370E+02 0.162E+02 0.262E+03 0.126E+02 -.168E+01 -.389E+02 -.453E-02 0.612E-02 -.526E-03 -.245E+02 -.145E+02 0.223E+03 0.370E+02 0.162E+02 -.262E+03 -.126E+02 -.168E+01 0.389E+02 0.453E-02 0.612E-02 0.526E-03 -.245E+02 0.145E+02 0.223E+03 0.370E+02 -.162E+02 -.262E+03 -.126E+02 0.168E+01 0.389E+02 0.453E-02 -.612E-02 0.526E-03 0.245E+02 0.145E+02 -.223E+03 -.370E+02 -.162E+02 0.262E+03 0.126E+02 0.168E+01 -.389E+02 -.453E-02 -.612E-02 -.526E-03 -.246E+03 -.466E+02 -.141E+02 0.286E+03 0.530E+02 0.183E+02 -.403E+02 -.634E+01 -.419E+01 -.311E-03 0.190E-04 0.324E-02 0.246E+03 -.466E+02 0.141E+02 -.286E+03 0.530E+02 -.183E+02 0.403E+02 -.634E+01 0.419E+01 0.311E-03 0.189E-04 -.324E-02 0.246E+03 0.466E+02 0.141E+02 -.286E+03 -.530E+02 -.183E+02 0.403E+02 0.634E+01 0.419E+01 0.311E-03 -.190E-04 -.324E-02 -.246E+03 0.466E+02 -.141E+02 0.286E+03 -.530E+02 0.183E+02 -.403E+02 0.634E+01 -.419E+01 -.311E-03 -.189E-04 0.324E-02 -.279E+03 0.179E+02 -.141E+01 0.326E+03 -.198E+02 0.243E+01 -.470E+02 0.189E+01 -.104E+01 0.138E-02 0.331E-02 -.763E-04 0.279E+03 0.179E+02 0.141E+01 -.326E+03 -.198E+02 -.243E+01 0.470E+02 0.189E+01 0.104E+01 -.138E-02 0.331E-02 0.763E-04 0.279E+03 -.179E+02 0.141E+01 -.326E+03 0.198E+02 -.243E+01 0.470E+02 -.189E+01 0.104E+01 -.138E-02 -.331E-02 0.763E-04 -.279E+03 -.179E+02 -.141E+01 0.326E+03 0.198E+02 0.243E+01 -.470E+02 -.189E+01 -.104E+01 0.138E-02 -.331E-02 -.763E-04 -.118E+02 -.746E-05 -.122E+03 -.314E+01 0.249E-05 0.904E+02 0.149E+02 -.397E-11 0.319E+02 0.109E-01 -.255E-07 -.240E-02 0.118E+02 0.746E-05 0.122E+03 0.314E+01 -.249E-05 -.904E+02 -.149E+02 0.397E-11 -.319E+02 -.109E-01 0.255E-07 0.240E-02 -.691E+00 0.109E-05 -.109E+03 -.337E+01 -.210E-05 0.758E+02 0.405E+01 -.410E-11 0.330E+02 -.364E-03 0.166E-07 0.301E-03 0.691E+00 -.109E-05 0.109E+03 0.337E+01 0.210E-05 -.758E+02 -.405E+01 0.410E-11 -.330E+02 0.364E-03 -.166E-07 -.301E-03 0.272E+02 0.530E+02 -.179E+01 -.318E+02 -.211E+02 -.831E+01 0.455E+01 -.319E+02 0.101E+02 -.337E-02 -.170E-02 -.400E-02 -.272E+02 0.530E+02 0.179E+01 0.318E+02 -.211E+02 0.831E+01 -.455E+01 -.319E+02 -.101E+02 0.337E-02 -.170E-02 0.400E-02 -.272E+02 -.530E+02 0.179E+01 0.318E+02 0.211E+02 0.831E+01 -.455E+01 0.319E+02 -.101E+02 0.337E-02 0.170E-02 0.400E-02 0.272E+02 -.530E+02 -.179E+01 -.318E+02 0.211E+02 -.831E+01 0.455E+01 0.319E+02 0.101E+02 -.337E-02 0.170E-02 -.400E-02 0.198E+02 -.108E+03 0.153E+03 -.552E+02 0.101E+03 -.171E+03 0.354E+02 0.630E+01 0.179E+02 0.142E-02 0.218E-02 -.223E-02 -.198E+02 -.108E+03 -.153E+03 0.552E+02 0.101E+03 0.171E+03 -.354E+02 0.630E+01 -.179E+02 -.142E-02 0.218E-02 0.223E-02 -.198E+02 0.108E+03 -.153E+03 0.552E+02 -.101E+03 0.171E+03 -.354E+02 -.630E+01 -.179E+02 -.142E-02 -.218E-02 0.223E-02 0.198E+02 0.108E+03 0.153E+03 -.552E+02 -.101E+03 -.171E+03 0.354E+02 -.630E+01 0.179E+02 0.142E-02 -.218E-02 -.223E-02 0.221E+02 0.994E+02 0.120E+03 -.588E+02 -.866E+02 -.124E+03 0.367E+02 -.128E+02 0.382E+01 -.778E-03 0.977E-02 0.115E-01 -.221E+02 0.994E+02 -.120E+03 0.588E+02 -.866E+02 0.124E+03 -.367E+02 -.128E+02 -.382E+01 0.778E-03 0.977E-02 -.115E-01 -.221E+02 -.994E+02 -.120E+03 0.588E+02 0.866E+02 0.124E+03 -.367E+02 0.128E+02 -.382E+01 0.778E-03 -.977E-02 -.115E-01 0.221E+02 -.994E+02 0.120E+03 -.588E+02 0.866E+02 -.124E+03 0.367E+02 0.128E+02 0.382E+01 -.778E-03 -.977E-02 0.115E-01 -.180E+02 0.336E+02 -.280E+02 0.397E+02 -.117E+02 0.410E+02 -.217E+02 -.219E+02 -.130E+02 0.254E-02 0.188E-02 -.211E-02 0.180E+02 0.336E+02 0.280E+02 -.397E+02 -.117E+02 -.410E+02 0.217E+02 -.219E+02 0.130E+02 -.254E-02 0.188E-02 0.211E-02 0.180E+02 -.336E+02 0.280E+02 -.397E+02 0.117E+02 -.410E+02 0.217E+02 0.219E+02 0.130E+02 -.254E-02 -.188E-02 0.211E-02 -.180E+02 -.336E+02 -.280E+02 0.397E+02 0.117E+02 0.410E+02 -.217E+02 0.219E+02 -.130E+02 0.254E-02 -.188E-02 -.211E-02 0.346E+02 -.447E-05 -.528E+02 -.629E+02 0.742E-08 0.299E+02 0.283E+02 -.285E-11 0.229E+02 -.407E-02 0.173E-07 0.348E-02 -.346E+02 0.447E-05 0.528E+02 0.629E+02 -.742E-08 -.299E+02 -.283E+02 0.285E-11 -.229E+02 0.407E-02 -.173E-07 -.348E-02 -.740E+02 -.418E-06 -.345E+02 0.819E+02 0.540E-06 0.358E+02 -.792E+01 0.150E-12 -.121E+01 0.199E-03 -.128E-10 -.211E-03 0.740E+02 0.418E-06 0.345E+02 -.819E+02 -.540E-06 -.358E+02 0.792E+01 -.150E-12 0.121E+01 -.199E-03 0.998E-11 0.211E-03 0.290E+02 -.160E-06 -.950E+02 -.328E+02 0.431E-06 0.103E+03 0.380E+01 0.947E-12 -.761E+01 0.861E-03 -.222E-07 0.474E-04 -.290E+02 0.160E-06 0.950E+02 0.328E+02 -.431E-06 -.103E+03 -.380E+01 -.947E-12 0.761E+01 -.861E-03 0.222E-07 -.474E-04 -.534E+02 -.108E-05 -.391E+02 0.602E+02 -.181E-06 0.420E+02 -.677E+01 0.355E-12 -.286E+01 -.300E-03 0.317E-08 0.163E-03 0.534E+02 0.108E-05 0.391E+02 -.602E+02 0.181E-06 -.420E+02 0.677E+01 -.355E-12 0.286E+01 0.300E-03 -.317E-08 -.163E-03 0.482E+02 -.278E-06 -.893E+02 -.535E+02 0.583E-07 0.959E+02 0.523E+01 0.825E-12 -.663E+01 0.508E-04 0.555E-08 0.255E-04 -.482E+02 0.278E-06 0.893E+02 0.535E+02 -.583E-07 -.959E+02 -.523E+01 -.825E-12 0.663E+01 -.508E-04 -.555E-08 -.255E-04 -.350E+02 0.278E+02 -.494E+02 0.393E+02 -.298E+02 0.547E+02 -.432E+01 0.195E+01 -.524E+01 0.226E-03 -.651E-04 0.114E-03 0.350E+02 0.278E+02 0.494E+02 -.393E+02 -.298E+02 -.547E+02 0.432E+01 0.195E+01 0.524E+01 -.226E-03 -.651E-04 -.114E-03 0.350E+02 -.278E+02 0.494E+02 -.393E+02 0.298E+02 -.547E+02 0.432E+01 -.195E+01 0.524E+01 -.226E-03 0.651E-04 -.114E-03 -.350E+02 -.278E+02 -.494E+02 0.393E+02 0.298E+02 0.547E+02 -.432E+01 -.195E+01 -.524E+01 0.226E-03 0.651E-04 0.114E-03 0.419E+02 0.647E+02 0.197E+02 -.461E+02 -.708E+02 -.216E+02 0.421E+01 0.607E+01 0.192E+01 0.184E-03 0.622E-03 -.370E-03 -.419E+02 0.647E+02 -.197E+02 0.461E+02 -.708E+02 0.216E+02 -.421E+01 0.607E+01 -.192E+01 -.184E-03 0.622E-03 0.370E-03 -.419E+02 -.647E+02 -.197E+02 0.461E+02 0.708E+02 0.216E+02 -.421E+01 -.607E+01 -.192E+01 -.184E-03 -.622E-03 0.370E-03 0.419E+02 -.647E+02 0.197E+02 -.461E+02 0.708E+02 -.216E+02 0.421E+01 -.607E+01 0.192E+01 0.184E-03 -.622E-03 -.370E-03 -.625E+02 -.183E+02 0.471E+02 0.694E+02 0.179E+02 -.507E+02 -.695E+01 0.418E+00 0.365E+01 -.426E-03 -.426E-04 -.179E-03 0.625E+02 -.183E+02 -.471E+02 -.694E+02 0.179E+02 0.507E+02 0.695E+01 0.418E+00 -.365E+01 0.426E-03 -.426E-04 0.179E-03 0.625E+02 0.183E+02 -.471E+02 -.694E+02 -.179E+02 0.507E+02 0.695E+01 -.418E+00 -.365E+01 0.426E-03 0.426E-04 0.179E-03 -.625E+02 0.183E+02 0.471E+02 0.694E+02 -.179E+02 -.507E+02 -.695E+01 -.418E+00 0.365E+01 -.426E-03 0.426E-04 -.179E-03 -.201E+02 -.454E+02 -.242E+02 0.215E+02 0.489E+02 0.311E+02 -.138E+01 -.352E+01 -.689E+01 -.687E-04 0.149E-03 0.126E-04 0.201E+02 -.454E+02 0.242E+02 -.215E+02 0.489E+02 -.311E+02 0.138E+01 -.352E+01 0.689E+01 0.687E-04 0.149E-03 -.126E-04 0.201E+02 0.454E+02 0.242E+02 -.215E+02 -.489E+02 -.311E+02 0.138E+01 0.352E+01 0.689E+01 0.687E-04 -.149E-03 -.126E-04 -.201E+02 0.454E+02 -.242E+02 0.215E+02 -.489E+02 0.311E+02 -.138E+01 0.352E+01 -.689E+01 -.687E-04 -.149E-03 0.126E-04 -.528E+02 0.276E+02 0.655E+02 0.585E+02 -.283E+02 -.717E+02 -.564E+01 0.617E+00 0.617E+01 0.413E-03 0.914E-03 0.283E-03 0.528E+02 0.276E+02 -.655E+02 -.585E+02 -.283E+02 0.717E+02 0.564E+01 0.617E+00 -.617E+01 -.413E-03 0.914E-03 -.283E-03 0.528E+02 -.276E+02 -.655E+02 -.585E+02 0.283E+02 0.717E+02 0.564E+01 -.617E+00 -.617E+01 -.413E-03 -.914E-03 -.283E-03 -.528E+02 -.276E+02 0.655E+02 0.585E+02 0.283E+02 -.717E+02 -.564E+01 -.617E+00 0.617E+01 0.413E-03 -.914E-03 0.283E-03 -.303E+02 0.491E+02 -.232E+02 0.329E+02 -.530E+02 0.296E+02 -.263E+01 0.391E+01 -.639E+01 -.299E-03 0.130E-02 0.463E-03 0.303E+02 0.491E+02 0.232E+02 -.329E+02 -.530E+02 -.296E+02 0.263E+01 0.391E+01 0.639E+01 0.299E-03 0.130E-02 -.463E-03 0.303E+02 -.491E+02 0.232E+02 -.329E+02 0.530E+02 -.296E+02 0.263E+01 -.391E+01 0.639E+01 0.299E-03 -.130E-02 -.463E-03 -.303E+02 -.491E+02 -.232E+02 0.329E+02 0.530E+02 0.296E+02 -.263E+01 -.391E+01 -.639E+01 -.299E-03 -.130E-02 0.463E-03 -.236E+01 0.803E+02 -.253E+01 0.302E+01 -.880E+02 0.188E+01 -.686E+00 0.769E+01 0.642E+00 0.360E-03 0.205E-03 -.133E-03 0.236E+01 0.803E+02 0.253E+01 -.302E+01 -.880E+02 -.188E+01 0.686E+00 0.769E+01 -.642E+00 -.360E-03 0.205E-03 0.133E-03 0.236E+01 -.803E+02 0.253E+01 -.302E+01 0.880E+02 -.188E+01 0.686E+00 -.769E+01 -.642E+00 -.360E-03 -.205E-03 0.133E-03 -.236E+01 -.803E+02 -.253E+01 0.302E+01 0.880E+02 0.188E+01 -.686E+00 -.769E+01 0.642E+00 0.360E-03 -.205E-03 -.133E-03 0.464E+02 -.115E+02 0.215E+02 -.532E+02 0.134E+02 -.253E+02 0.678E+01 -.186E+01 0.380E+01 0.119E-03 0.454E-03 -.125E-03 -.464E+02 -.115E+02 -.215E+02 0.532E+02 0.134E+02 0.253E+02 -.678E+01 -.186E+01 -.380E+01 -.119E-03 0.454E-03 0.125E-03 -.464E+02 0.115E+02 -.215E+02 0.532E+02 -.134E+02 0.253E+02 -.678E+01 0.186E+01 -.380E+01 -.119E-03 -.454E-03 0.125E-03 0.464E+02 0.115E+02 0.215E+02 -.532E+02 -.134E+02 -.253E+02 0.678E+01 0.186E+01 0.380E+01 0.119E-03 -.454E-03 -.125E-03 -.595E+02 0.101E-06 0.154E+02 0.666E+02 0.167E-06 -.179E+02 -.709E+01 -.306E-12 0.245E+01 -.222E-03 0.858E-08 0.791E-04 0.595E+02 -.101E-06 -.154E+02 -.666E+02 -.167E-06 0.179E+02 0.709E+01 0.306E-12 -.245E+01 0.222E-03 -.858E-08 -.791E-04 0.133E+02 -.102E-06 -.800E+02 -.137E+02 -.121E-07 0.882E+02 0.415E+00 0.101E-11 -.814E+01 -.455E-03 0.847E-08 -.279E-03 -.133E+02 0.102E-06 0.800E+02 0.137E+02 0.121E-07 -.882E+02 -.415E+00 -.101E-11 0.814E+01 0.455E-03 -.847E-08 0.279E-03 ----------------------------------------------------------------------------------------------- -.140E-09 -.710E-10 -.235E-10 0.423E-12 0.252E-12 0.995E-13 0.187E-13 0.155E-14 0.124E-13 -.103E-10 -.257E-10 0.841E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44462 -0.00000 3.87417 0.001708 0.000000 -0.002401 5.52882 -0.00000 5.47650 -0.001708 -0.000000 0.002401 2.92090 -0.00000 8.85091 0.005263 -0.000000 0.004578 16.05254 -0.00000 0.49977 -0.005263 0.000000 -0.004578 23.00901 4.92289 7.78694 -0.000040 0.002203 0.000140 15.86460 4.92289 1.34015 0.000040 0.002203 -0.000140 5.91451 3.07866 1.45194 0.000040 -0.002203 -0.000140 13.05893 3.07866 7.89874 -0.000040 -0.002203 0.000140 9.48672 -0.00000 4.67534 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.51168 4.00078 4.73123 0.000000 -0.000000 -0.000000 14.46176 4.00078 4.61944 0.000000 -0.000000 -0.000000 19.70421 4.01091 2.14339 0.009643 0.013892 -0.005004 19.16940 4.01091 6.98370 -0.009643 0.013892 0.005004 9.21932 3.99065 7.09549 -0.009643 -0.013892 0.005004 9.75412 3.99065 2.25518 0.009643 -0.013892 -0.005004 21.33566 5.26322 4.70805 -0.006952 -0.007847 0.000654 17.53794 5.26322 4.41904 0.006952 -0.007847 -0.000654 7.58786 2.73834 4.53083 0.006952 0.007847 -0.000654 11.38558 2.73834 4.81984 -0.006952 0.007847 0.000654 17.04436 2.75009 9.26311 0.026660 0.034655 -0.017356 21.82925 2.75009 -0.13601 -0.026660 0.034655 0.017356 11.87916 5.25146 -0.02422 -0.026660 -0.034655 0.017356 7.09428 5.25146 9.37490 0.026660 -0.034655 -0.017356 3.91393 -0.00000 2.53824 -0.001013 -0.000000 0.004958 15.05952 -0.00000 6.81243 0.001013 0.000000 -0.004958 2.23032 -0.00000 5.74567 0.008576 -0.000000 0.014175 16.74312 -0.00000 3.60500 -0.008576 0.000000 -0.014175 23.43874 6.20905 1.02451 0.000495 -0.000707 -0.001859 15.43487 6.20905 8.10258 -0.000495 -0.000707 0.001859 5.48479 1.79250 8.21438 -0.000495 0.000707 0.001859 13.48865 1.79250 1.13630 0.000495 0.000707 -0.001859 20.44170 3.86479 8.56836 0.010124 -0.022544 0.011942 18.43190 3.86479 0.55873 -0.010124 -0.022544 -0.011942 8.48182 4.13676 0.67052 -0.010124 0.022544 -0.011942 10.49162 4.13676 8.68015 0.010124 0.022544 0.011942 20.93231 4.15490 3.81502 -0.002400 -0.000212 0.002079 17.94129 4.15490 5.31207 0.002400 -0.000212 -0.002079 7.99121 3.84665 5.42387 0.002400 0.000212 -0.002079 10.98223 3.84665 3.92681 -0.002400 0.000212 0.002079 20.75009 5.07925 6.05027 -0.003457 -0.003232 0.006311 18.12351 5.07925 3.07682 0.003457 -0.003232 -0.006311 8.17343 2.92230 3.18861 0.003457 0.003232 -0.006311 10.80001 2.92230 6.16206 -0.003457 0.003232 0.006311 20.89350 6.57529 4.11590 -0.007925 0.006600 -0.001069 17.98011 6.57529 5.01119 0.007925 0.006600 0.001069 8.03003 1.42626 5.12298 0.007925 -0.006600 0.001069 10.94342 1.42626 4.22769 -0.007925 -0.006600 -0.001069 20.37990 1.45150 8.86106 0.000501 -0.008163 -0.002320 18.49370 1.45150 0.26603 -0.000501 -0.008163 0.002320 8.54362 6.55005 0.37782 -0.000501 0.008163 0.002320 10.42982 6.55005 8.97285 0.000501 0.008163 -0.002320 21.29370 2.95242 1.24173 0.012317 -0.010072 -0.027527 17.57991 2.95242 7.88536 -0.012317 -0.010072 0.027527 7.62982 5.04913 7.99715 -0.012317 0.010072 0.027527 11.34362 5.04913 1.35353 0.012317 0.010072 -0.027527 22.82206 5.33503 4.81703 0.013929 -0.000130 -0.000624 16.05154 5.33503 4.31006 -0.013929 -0.000130 0.000624 6.10146 2.66653 4.42186 -0.013929 0.000130 0.000624 12.87198 2.66653 4.92882 0.013929 0.000130 -0.000624 3.39851 2.68753 0.10515 0.007615 -0.000752 0.000779 15.57494 2.68753 9.24553 -0.007615 -0.000752 -0.000779 25.52502 5.31402 9.13374 -0.007615 0.000752 -0.000779 13.34859 5.31402 -0.00665 0.007615 0.000752 0.000779 0.76536 -0.00000 1.92923 -0.037632 0.000000 -0.043642 18.20808 -0.00000 7.42144 0.037632 -0.000000 0.043642 10.01427 -0.00000 6.63762 -0.009139 0.000000 -0.009766 8.95918 -0.00000 2.71305 0.009139 -0.000000 0.009766 3.63862 2.72311 6.10041 -0.012506 -0.000745 0.008328 15.33482 2.72311 3.25026 0.012506 -0.000745 -0.008328 25.28490 5.27845 3.13847 0.012506 0.000745 -0.008328 13.58871 5.27845 5.98862 -0.012506 0.000745 0.008328 20.43601 5.83272 1.47327 -0.002659 -0.016140 -0.002571 18.43760 5.83272 7.65382 0.002659 -0.016140 0.002571 8.48751 2.16883 7.76561 0.002659 0.016140 0.002571 10.48593 2.16883 1.58506 -0.002659 0.016140 -0.002571 19.81670 2.18331 6.22350 0.022933 0.002761 -0.001205 19.05690 2.18331 2.90359 -0.022933 0.002761 0.001205 9.10682 5.81824 3.01538 -0.022933 -0.002761 0.001205 9.86662 5.81824 6.33530 0.022933 -0.002761 -0.001205 3.61186 3.00117 3.18105 0.003299 0.003548 0.005449 15.36158 3.00117 6.16962 -0.003299 0.003548 -0.005449 25.31166 5.00038 6.05783 -0.003299 -0.003548 -0.005449 13.56194 5.00038 3.06926 0.003299 -0.003548 0.005449 12.27828 -0.00000 7.93181 0.001097 0.000000 -0.002892 6.69516 -0.00000 1.41887 -0.001097 -0.000000 0.002892 1.73469 -0.00000 2.09298 0.023228 -0.000000 0.021114 17.23875 -0.00000 7.25769 -0.023228 0.000000 -0.021114 0.34306 -0.00000 2.80355 -0.018325 -0.000000 0.030619 18.63038 -0.00000 6.54712 0.018325 0.000000 -0.030619 10.92916 -0.00000 7.03998 -0.007363 -0.000000 0.003344 8.04428 -0.00000 2.31069 0.007363 0.000000 -0.003344 9.41646 -0.00000 7.40371 0.011577 0.000000 -0.002276 9.55698 -0.00000 1.94696 -0.011577 -0.000000 0.002276 4.24824 2.42360 6.84180 0.013083 0.000228 0.008214 14.72520 2.42360 2.50887 -0.013083 0.000228 -0.008214 24.67529 5.57795 2.39708 -0.013083 -0.000228 -0.008214 14.19832 5.57795 6.73001 0.013083 -0.000228 0.008214 3.10435 1.92202 5.86089 0.005913 0.001044 0.007013 15.86909 1.92202 3.48978 -0.005913 0.001044 -0.007013 25.81917 6.07953 3.37799 -0.005913 -0.001044 -0.007013 13.05443 6.07953 5.74910 0.005913 -0.001044 0.007013 21.32093 5.78288 1.03526 -0.005351 0.003209 0.007976 17.55267 5.78288 8.09184 0.005351 0.003209 -0.007976 7.60259 2.21868 8.20363 0.005351 -0.003209 -0.007976 11.37085 2.21868 1.14705 -0.005351 -0.003209 0.007976 20.63145 6.27209 2.33680 -0.003630 0.003277 0.005854 18.24215 6.27209 6.79029 0.003630 0.003277 -0.005854 8.29207 1.72947 6.90209 0.003630 -0.003277 -0.005854 10.68137 1.72947 2.44859 -0.003630 -0.003277 0.005854 20.48959 2.10832 5.52218 -0.002603 0.014491 -0.016912 18.38401 2.10832 3.60491 0.002603 0.014491 0.016912 8.43393 5.89323 3.71670 0.002603 -0.014491 0.016912 10.53951 5.89323 5.63397 -0.002603 -0.014491 -0.016912 20.16727 1.69523 7.00729 -0.002545 -0.008630 -0.005295 18.70633 1.69523 2.11980 0.002545 -0.008630 0.005295 8.75625 6.30632 2.23159 0.002545 0.008630 0.005295 10.21719 6.30632 7.11909 -0.002545 0.008630 -0.005295 3.69076 2.01913 3.09339 0.001609 -0.011416 0.003132 15.28268 2.01913 6.25728 -0.001609 -0.011416 -0.003132 25.23276 5.98242 6.14549 -0.001609 0.011416 -0.003132 13.64084 5.98242 2.98160 0.001609 0.011416 0.003132 22.67272 3.21832 2.48615 -0.005801 -0.004191 0.001182 16.20088 3.21832 6.64094 0.005801 -0.004191 -0.001182 6.25080 4.78324 6.75273 0.005801 0.004191 -0.001182 12.72264 4.78324 2.59795 -0.005801 0.004191 0.001182 13.22524 -0.00000 7.63540 0.010395 0.000000 -0.007919 5.74820 -0.00000 1.71528 -0.010395 -0.000000 0.007919 12.25519 -0.00000 8.91249 0.001282 0.000000 -0.004245 6.71825 -0.00000 0.43819 -0.001282 -0.000000 0.004245 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7282591151 eV energy without entropy= -689.7282591151 energy(sigma->0) = -689.72825912 d Force = 0.2832856E-03[ 0.264E-03, 0.302E-03] d Energy = 0.2771418E-03 0.614E-05 d Force = 0.8382724E-01[ 0.838E-01, 0.838E-01] d Ewald = 0.1809866E+00-0.972E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000277 1 .order -0.000280 -0.000298 -0.000262 (g-gl).g = 0.288E-02 g.g = 0.291E-02 gl.gl = 0.164E-02 g(Force) = 0.281E-02 g(Stress)= 0.984E-04 ortho = 0.761E-04 gamma = 1.75398 trial = 0.09801 opt step = 0.39203 (harmonic = 0.79303) maximal distance =0.00216595 next E = -689.729189 (d E = -0.00121) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.9158935E-04 (-0.1603491E-01) number of electron 560.0000024 magnetization augmentation part 35.0909807 magnetization free energy = -0.677339618202E+03 energy without entropy= -0.677339618202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2564199E-03 (-0.3461941E-03) number of electron 560.0000024 magnetization augmentation part 35.0925098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9914 0.9914 free energy = -0.677339874622E+03 energy without entropy= -0.677339874622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3242668E-04 (-0.9711420E-05) number of electron 560.0000024 magnetization augmentation part 35.0932285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 1.0748 1.8476 free energy = -0.677339842195E+03 energy without entropy= -0.677339842195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1008395E-04 (-0.5740508E-05) number of electron 560.0000024 magnetization augmentation part 35.0931518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 2.2313 0.9823 0.9823 free energy = -0.677339832111E+03 energy without entropy= -0.677339832111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.2812085E-06 (-0.9284809E-06) number of electron 560.0000024 magnetization augmentation part 35.0931518 magnetization free energy = -0.677339831830E+03 energy without entropy= -0.677339831830E+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 -35.4951 2 -35.4951 3 -35.1369 4 -35.1369 5 -35.0392 6 -35.0392 7 -35.0392 8 -35.0392 9 -39.0934 10 -39.1682 11 -39.0285 12 -39.0285 13 -39.0349 14 -39.0349 15 -39.0349 16 -39.0349 17 -95.1228 18 -95.1228 19 -95.1228 20 -95.1228 21 -94.8534 22 -94.8534 23 -94.8534 24 -94.8534 25 -93.8623 26 -93.8623 27 -93.3426 28 -93.3426 29 -93.2207 30 -93.2206 31 -93.2207 32 -93.2206 33 -74.4180 34 -74.4180 35 -74.4180 36 -74.4180 37 -74.6189 38 -74.6189 39 -74.6189 40 -74.6189 41 -74.6113 42 -74.6113 43 -74.6113 44 -74.6113 45 -74.8023 46 -74.8023 47 -74.8023 48 -74.8023 49 -74.5996 50 -74.5996 51 -74.5996 52 -74.5996 53 -74.5087 54 -74.5087 55 -74.5087 56 -74.5087 57 -74.6952 58 -74.6952 59 -74.6952 60 -74.6952 61 -74.1785 62 -74.1785 63 -74.1785 64 -74.1785 65 -75.1736 66 -75.1736 67 -74.8424 68 -74.8424 69 -75.0905 70 -75.0905 71 -75.0905 72 -75.0905 73 -74.8550 74 -74.8550 75 -74.8550 76 -74.8550 77 -75.2859 78 -75.2859 79 -75.2859 80 -75.2859 81 -75.1207 82 -75.1207 83 -75.1207 84 -75.1207 85 -75.0466 86 -75.0466 87 -38.6953 88 -38.6953 89 -39.0798 90 -39.0798 91 -37.9982 92 -37.9982 93 -38.9242 94 -38.9242 95 -38.2492 96 -38.2492 97 -38.2492 98 -38.2492 99 -38.5587 100 -38.5587 101 -38.5587 102 -38.5587 103 -38.2628 104 -38.2628 105 -38.2628 106 -38.2628 107 -38.4900 108 -38.4900 109 -38.4900 110 -38.4900 111 -39.0440 112 -39.0440 113 -39.0440 114 -39.0440 115 -38.7338 116 -38.7338 117 -38.7338 118 -38.7338 119 -38.6183 120 -38.6182 121 -38.6183 122 -38.6182 123 -38.4699 124 -38.4699 125 -38.4699 126 -38.4699 127 -38.5585 128 -38.5585 129 -38.7182 130 -38.7182 E-fermi : -0.2224 XC(G=0): -8.5481 alpha+bet : -7.7367 Fermi energy: -0.2224367712 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2124 2.00000 2 -28.2124 2.00000 3 -27.8713 2.00000 4 -27.8712 2.00000 5 -27.7690 2.00000 6 -27.7689 2.00000 7 -27.7628 2.00000 8 -27.7627 2.00000 9 -23.5541 2.00000 10 -23.5450 2.00000 11 -23.4893 2.00000 12 -23.4862 2.00000 13 -23.2610 2.00000 14 -23.2554 2.00000 15 -23.2003 2.00000 16 -23.1958 2.00000 17 -20.0643 2.00000 18 -20.0401 2.00000 19 -19.9981 2.00000 20 -19.9775 2.00000 21 -19.9142 2.00000 22 -19.8897 2.00000 23 -19.8883 2.00000 24 -19.8883 2.00000 25 -19.8174 2.00000 26 -19.8002 2.00000 27 -19.7973 2.00000 28 -19.7958 2.00000 29 -19.7041 2.00000 30 -19.7006 2.00000 31 -19.6779 2.00000 32 -19.6730 2.00000 33 -19.6649 2.00000 34 -19.6493 2.00000 35 -19.6417 2.00000 36 -19.6407 2.00000 37 -19.4058 2.00000 38 -19.3643 2.00000 39 -19.3490 2.00000 40 -19.3440 2.00000 41 -19.3155 2.00000 42 -19.3147 2.00000 43 -19.2978 2.00000 44 -19.2939 2.00000 45 -19.2764 2.00000 46 -19.2735 2.00000 47 -19.2158 2.00000 48 -19.2116 2.00000 49 -19.1917 2.00000 50 -19.1494 2.00000 51 -19.1064 2.00000 52 -19.0836 2.00000 53 -19.0785 2.00000 54 -19.0697 2.00000 55 -19.0203 2.00000 56 -19.0198 2.00000 57 -19.0173 2.00000 58 -19.0044 2.00000 59 -18.9673 2.00000 60 -18.9456 2.00000 61 -18.9090 2.00000 62 -18.8838 2.00000 63 -13.5181 2.00000 64 -13.5167 2.00000 65 -12.9767 2.00000 66 -12.9706 2.00000 67 -12.9216 2.00000 68 -12.9186 2.00000 69 -12.8379 2.00000 70 -12.8347 2.00000 71 -11.7162 2.00000 72 -11.7162 2.00000 73 -11.7132 2.00000 74 -11.7114 2.00000 75 -11.6863 2.00000 76 -11.6862 2.00000 77 -11.4050 2.00000 78 -11.4014 2.00000 79 -11.3754 2.00000 80 -11.3715 2.00000 81 -11.3661 2.00000 82 -11.3656 2.00000 83 -11.3439 2.00000 84 -11.3377 2.00000 85 -11.3143 2.00000 86 -11.3100 2.00000 87 -11.2849 2.00000 88 -11.2811 2.00000 89 -11.2584 2.00000 90 -11.2548 2.00000 91 -11.2538 2.00000 92 -11.2534 2.00000 93 -11.2423 2.00000 94 -11.2409 2.00000 95 -9.5925 2.00000 96 -9.4219 2.00000 97 -9.3892 2.00000 98 -9.2431 2.00000 99 -9.2190 2.00000 100 -9.0042 2.00000 101 -8.9965 2.00000 102 -8.8441 2.00000 103 -8.1051 2.00000 104 -7.9777 2.00000 105 -7.8922 2.00000 106 -7.8442 2.00000 107 -7.8319 2.00000 108 -7.8111 2.00000 109 -7.7653 2.00000 110 -7.7542 2.00000 111 -7.7280 2.00000 112 -7.6420 2.00000 113 -7.6384 2.00000 114 -7.6186 2.00000 115 -7.5820 2.00000 116 -7.5586 2.00000 117 -7.5425 2.00000 118 -7.5098 2.00000 119 -7.4714 2.00000 120 -7.4634 2.00000 121 -7.4020 2.00000 122 -7.3226 2.00000 123 -7.3187 2.00000 124 -7.1980 2.00000 125 -7.1287 2.00000 126 -7.1132 2.00000 127 -7.0890 2.00000 128 -7.0193 2.00000 129 -6.9136 2.00000 130 -6.8789 2.00000 131 -6.7797 2.00000 132 -6.7697 2.00000 133 -6.7356 2.00000 134 -6.7205 2.00000 135 -6.6769 2.00000 136 -6.6292 2.00000 137 -6.5293 2.00000 138 -6.5139 2.00000 139 -6.5034 2.00000 140 -6.3897 2.00000 141 -6.3761 2.00000 142 -6.3658 2.00000 143 -6.2405 2.00000 144 -6.2327 2.00000 145 -6.0879 2.00000 146 -6.0856 2.00000 147 -5.8959 2.00000 148 -5.8565 2.00000 149 -5.4926 2.00000 150 -5.4572 2.00000 151 -5.3081 2.00000 152 -5.2853 2.00000 153 -5.0893 2.00000 154 -5.0335 2.00000 155 -5.0261 2.00000 156 -4.9746 2.00000 157 -4.9611 2.00000 158 -4.8093 2.00000 159 -4.7033 2.00000 160 -4.6858 2.00000 161 -4.6807 2.00000 162 -4.5777 2.00000 163 -4.5598 2.00000 164 -4.5146 2.00000 165 -4.4738 2.00000 166 -4.4451 2.00000 167 -4.2897 2.00000 168 -4.2754 2.00000 169 -3.9279 2.00000 170 -3.8506 2.00000 171 -3.8262 2.00000 172 -3.7839 2.00000 173 -3.7546 2.00000 174 -3.7294 2.00000 175 -3.6491 2.00000 176 -3.6164 2.00000 177 -3.6006 2.00000 178 -3.5809 2.00000 179 -3.5399 2.00000 180 -3.4890 2.00000 181 -3.4005 2.00000 182 -3.3979 2.00000 183 -3.3964 2.00000 184 -3.3729 2.00000 185 -3.3282 2.00000 186 -3.3167 2.00000 187 -3.2916 2.00000 188 -3.2584 2.00000 189 -3.2575 2.00000 190 -3.2350 2.00000 191 -3.1747 2.00000 192 -3.1276 2.00000 193 -3.1048 2.00000 194 -3.0831 2.00000 195 -3.0522 2.00000 196 -2.9778 2.00000 197 -2.9772 2.00000 198 -2.9565 2.00000 199 -2.9444 2.00000 200 -2.8908 2.00000 201 -2.8752 2.00000 202 -2.7999 2.00000 203 -2.7414 2.00000 204 -2.7321 2.00000 205 -2.7203 2.00000 206 -2.6939 2.00000 207 -2.6740 2.00000 208 -2.6551 2.00000 209 -2.5439 2.00000 210 -2.5287 2.00000 211 -2.4313 2.00000 212 -2.4002 2.00000 213 -2.3892 2.00000 214 -2.3841 2.00000 215 -2.3135 2.00000 216 -2.3120 2.00000 217 -2.2966 2.00000 218 -2.2395 2.00000 219 -2.2134 2.00000 220 -2.1414 2.00000 221 -2.0790 2.00000 222 -2.0779 2.00000 223 -2.0562 2.00000 224 -1.9321 2.00000 225 -1.9285 2.00000 226 -1.9167 2.00000 227 -1.9059 2.00000 228 -1.8824 2.00000 229 -1.6871 2.00000 230 -1.6827 2.00000 231 -1.6668 2.00000 232 -1.6569 2.00000 233 -1.6216 2.00000 234 -1.6174 2.00000 235 -1.5383 2.00000 236 -1.5095 2.00000 237 -1.4194 2.00000 238 -1.4193 2.00000 239 -1.3962 2.00000 240 -1.3426 2.00000 241 -1.3117 2.00000 242 -1.3078 2.00000 243 -1.3048 2.00000 244 -1.2992 2.00000 245 -1.2715 2.00000 246 -1.2264 2.00000 247 -1.2216 2.00000 248 -1.1986 2.00000 249 -1.1965 2.00000 250 -1.1681 2.00000 251 -1.1421 2.00000 252 -1.1117 2.00000 253 -1.1047 2.00000 254 -1.0774 2.00000 255 -1.0761 2.00000 256 -1.0618 2.00000 257 -1.0400 2.00000 258 -1.0295 2.00000 259 -1.0280 2.00000 260 -1.0121 2.00000 261 -0.9887 2.00000 262 -0.9815 2.00000 263 -0.9737 2.00000 264 -0.9703 2.00000 265 -0.9694 2.00000 266 -0.9568 2.00000 267 -0.9021 2.00000 268 -0.8880 2.00000 269 -0.8691 2.00000 270 -0.8522 2.00000 271 -0.8061 2.00000 272 -0.8056 2.00000 273 -0.8037 2.00000 274 -0.7790 2.00000 275 -0.7070 2.00000 276 -0.7056 2.00000 277 -0.6997 2.00000 278 -0.6893 2.00000 279 -0.4878 2.00000 280 -0.4781 2.00000 281 4.4802 0.00000 282 5.6233 0.00000 283 5.7951 0.00000 284 6.1155 0.00000 285 6.2221 0.00000 286 6.3835 0.00000 287 6.4576 0.00000 288 6.5032 0.00000 289 6.6414 0.00000 290 6.7506 0.00000 291 6.8371 0.00000 292 6.9332 0.00000 293 6.9852 0.00000 294 7.0259 0.00000 295 7.1656 0.00000 296 7.1701 0.00000 297 7.1707 0.00000 298 7.2705 0.00000 299 7.3799 0.00000 300 7.4773 0.00000 301 7.5039 0.00000 302 7.5195 0.00000 303 7.5822 0.00000 304 7.5975 0.00000 305 7.6004 0.00000 306 7.6115 0.00000 307 7.6379 0.00000 308 7.7419 0.00000 309 7.7559 0.00000 310 7.8053 0.00000 311 7.8322 0.00000 312 7.8393 0.00000 313 7.8723 0.00000 314 7.9557 0.00000 315 7.9615 0.00000 316 7.9658 0.00000 317 7.9983 0.00000 318 8.0053 0.00000 319 8.0297 0.00000 320 8.0712 0.00000 321 8.0922 0.00000 322 8.1094 0.00000 323 8.1561 0.00000 324 8.2321 0.00000 325 8.2693 0.00000 326 8.2734 0.00000 327 8.2836 0.00000 328 8.3211 0.00000 329 8.3853 0.00000 330 8.4286 0.00000 331 8.4627 0.00000 332 8.5037 0.00000 333 8.5243 0.00000 334 8.5323 0.00000 335 8.5355 0.00000 336 8.5725 0.00000 337 8.6111 0.00000 338 8.6207 0.00000 339 8.7089 0.00000 340 8.7251 0.00000 341 8.7454 0.00000 342 8.7561 0.00000 343 8.7883 0.00000 344 8.8069 0.00000 345 8.8111 0.00000 346 8.8652 0.00000 347 8.8990 0.00000 348 8.9421 0.00000 349 8.9569 0.00000 350 9.0364 0.00000 351 9.0502 0.00000 352 9.0646 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2124 2.00000 2 -28.2124 2.00000 3 -27.8712 2.00000 4 -27.8712 2.00000 5 -27.7689 2.00000 6 -27.7689 2.00000 7 -27.7628 2.00000 8 -27.7628 2.00000 9 -23.5534 2.00000 10 -23.5458 2.00000 11 -23.4901 2.00000 12 -23.4854 2.00000 13 -23.2615 2.00000 14 -23.2550 2.00000 15 -23.1999 2.00000 16 -23.1963 2.00000 17 -20.0642 2.00000 18 -20.0396 2.00000 19 -19.9983 2.00000 20 -19.9788 2.00000 21 -19.9099 2.00000 22 -19.8938 2.00000 23 -19.8886 2.00000 24 -19.8863 2.00000 25 -19.8183 2.00000 26 -19.8012 2.00000 27 -19.7966 2.00000 28 -19.7962 2.00000 29 -19.7026 2.00000 30 -19.7019 2.00000 31 -19.6815 2.00000 32 -19.6699 2.00000 33 -19.6629 2.00000 34 -19.6496 2.00000 35 -19.6449 2.00000 36 -19.6383 2.00000 37 -19.4034 2.00000 38 -19.3664 2.00000 39 -19.3491 2.00000 40 -19.3458 2.00000 41 -19.3201 2.00000 42 -19.3104 2.00000 43 -19.2969 2.00000 44 -19.2952 2.00000 45 -19.2766 2.00000 46 -19.2711 2.00000 47 -19.2223 2.00000 48 -19.2080 2.00000 49 -19.1837 2.00000 50 -19.1551 2.00000 51 -19.1052 2.00000 52 -19.0838 2.00000 53 -19.0782 2.00000 54 -19.0707 2.00000 55 -19.0207 2.00000 56 -19.0197 2.00000 57 -19.0175 2.00000 58 -19.0037 2.00000 59 -18.9673 2.00000 60 -18.9454 2.00000 61 -18.9090 2.00000 62 -18.8840 2.00000 63 -13.5174 2.00000 64 -13.5174 2.00000 65 -12.9740 2.00000 66 -12.9734 2.00000 67 -12.9203 2.00000 68 -12.9199 2.00000 69 -12.8363 2.00000 70 -12.8359 2.00000 71 -11.7165 2.00000 72 -11.7161 2.00000 73 -11.7126 2.00000 74 -11.7119 2.00000 75 -11.6863 2.00000 76 -11.6862 2.00000 77 -11.4034 2.00000 78 -11.4032 2.00000 79 -11.3749 2.00000 80 -11.3746 2.00000 81 -11.3645 2.00000 82 -11.3642 2.00000 83 -11.3413 2.00000 84 -11.3413 2.00000 85 -11.3119 2.00000 86 -11.3119 2.00000 87 -11.2829 2.00000 88 -11.2829 2.00000 89 -11.2571 2.00000 90 -11.2567 2.00000 91 -11.2536 2.00000 92 -11.2535 2.00000 93 -11.2416 2.00000 94 -11.2415 2.00000 95 -9.5799 2.00000 96 -9.4563 2.00000 97 -9.3733 2.00000 98 -9.2569 2.00000 99 -9.1747 2.00000 100 -9.0586 2.00000 101 -8.9605 2.00000 102 -8.8522 2.00000 103 -8.0962 2.00000 104 -7.9791 2.00000 105 -7.9301 2.00000 106 -7.8315 2.00000 107 -7.8158 2.00000 108 -7.8052 2.00000 109 -7.7633 2.00000 110 -7.7626 2.00000 111 -7.6996 2.00000 112 -7.6978 2.00000 113 -7.5941 2.00000 114 -7.5901 2.00000 115 -7.5816 2.00000 116 -7.5762 2.00000 117 -7.5359 2.00000 118 -7.5303 2.00000 119 -7.4714 2.00000 120 -7.4630 2.00000 121 -7.3899 2.00000 122 -7.3386 2.00000 123 -7.2771 2.00000 124 -7.2127 2.00000 125 -7.1601 2.00000 126 -7.1220 2.00000 127 -7.0922 2.00000 128 -7.0772 2.00000 129 -6.8603 2.00000 130 -6.8490 2.00000 131 -6.8125 2.00000 132 -6.7687 2.00000 133 -6.7254 2.00000 134 -6.6794 2.00000 135 -6.6789 2.00000 136 -6.6287 2.00000 137 -6.5670 2.00000 138 -6.5322 2.00000 139 -6.4814 2.00000 140 -6.3927 2.00000 141 -6.3757 2.00000 142 -6.3671 2.00000 143 -6.2365 2.00000 144 -6.2344 2.00000 145 -6.0945 2.00000 146 -6.0770 2.00000 147 -5.8877 2.00000 148 -5.8651 2.00000 149 -5.4812 2.00000 150 -5.4652 2.00000 151 -5.3274 2.00000 152 -5.2818 2.00000 153 -5.0678 2.00000 154 -5.0526 2.00000 155 -5.0245 2.00000 156 -4.9724 2.00000 157 -4.8974 2.00000 158 -4.8660 2.00000 159 -4.7083 2.00000 160 -4.7022 2.00000 161 -4.6141 2.00000 162 -4.5908 2.00000 163 -4.5536 2.00000 164 -4.5372 2.00000 165 -4.4726 2.00000 166 -4.4629 2.00000 167 -4.2974 2.00000 168 -4.2720 2.00000 169 -3.9383 2.00000 170 -3.8658 2.00000 171 -3.8048 2.00000 172 -3.7822 2.00000 173 -3.7514 2.00000 174 -3.7201 2.00000 175 -3.6700 2.00000 176 -3.6459 2.00000 177 -3.5804 2.00000 178 -3.5723 2.00000 179 -3.5377 2.00000 180 -3.5118 2.00000 181 -3.4028 2.00000 182 -3.3958 2.00000 183 -3.3763 2.00000 184 -3.3582 2.00000 185 -3.3144 2.00000 186 -3.3097 2.00000 187 -3.2954 2.00000 188 -3.2868 2.00000 189 -3.2483 2.00000 190 -3.2300 2.00000 191 -3.1837 2.00000 192 -3.1053 2.00000 193 -3.0993 2.00000 194 -3.0701 2.00000 195 -3.0505 2.00000 196 -3.0215 2.00000 197 -3.0108 2.00000 198 -2.9719 2.00000 199 -2.9232 2.00000 200 -2.8697 2.00000 201 -2.8349 2.00000 202 -2.8216 2.00000 203 -2.7286 2.00000 204 -2.7280 2.00000 205 -2.7110 2.00000 206 -2.6997 2.00000 207 -2.6740 2.00000 208 -2.6596 2.00000 209 -2.5540 2.00000 210 -2.5218 2.00000 211 -2.4234 2.00000 212 -2.4207 2.00000 213 -2.3685 2.00000 214 -2.3631 2.00000 215 -2.3229 2.00000 216 -2.3099 2.00000 217 -2.3011 2.00000 218 -2.2677 2.00000 219 -2.2255 2.00000 220 -2.1202 2.00000 221 -2.0965 2.00000 222 -2.0653 2.00000 223 -2.0457 2.00000 224 -1.9376 2.00000 225 -1.9339 2.00000 226 -1.9183 2.00000 227 -1.9054 2.00000 228 -1.8922 2.00000 229 -1.6861 2.00000 230 -1.6835 2.00000 231 -1.6560 2.00000 232 -1.6470 2.00000 233 -1.6369 2.00000 234 -1.5883 2.00000 235 -1.5291 2.00000 236 -1.5287 2.00000 237 -1.4350 2.00000 238 -1.4147 2.00000 239 -1.3954 2.00000 240 -1.3373 2.00000 241 -1.3343 2.00000 242 -1.3093 2.00000 243 -1.2872 2.00000 244 -1.2806 2.00000 245 -1.2691 2.00000 246 -1.2386 2.00000 247 -1.2283 2.00000 248 -1.2180 2.00000 249 -1.1843 2.00000 250 -1.1548 2.00000 251 -1.1453 2.00000 252 -1.1192 2.00000 253 -1.1100 2.00000 254 -1.1078 2.00000 255 -1.0656 2.00000 256 -1.0652 2.00000 257 -1.0526 2.00000 258 -1.0244 2.00000 259 -1.0170 2.00000 260 -0.9992 2.00000 261 -0.9990 2.00000 262 -0.9772 2.00000 263 -0.9634 2.00000 264 -0.9613 2.00000 265 -0.9412 2.00000 266 -0.9249 2.00000 267 -0.9188 2.00000 268 -0.9081 2.00000 269 -0.8758 2.00000 270 -0.8635 2.00000 271 -0.8400 2.00000 272 -0.8062 2.00000 273 -0.8045 2.00000 274 -0.7739 2.00000 275 -0.7210 2.00000 276 -0.7057 2.00000 277 -0.6944 2.00000 278 -0.6542 2.00000 279 -0.4966 2.00000 280 -0.4862 2.00000 281 4.8357 0.00000 282 4.9911 0.00000 283 5.9080 0.00000 284 5.9879 0.00000 285 6.2681 0.00000 286 6.4490 0.00000 287 6.4652 0.00000 288 6.5432 0.00000 289 6.7017 0.00000 290 6.8045 0.00000 291 6.9454 0.00000 292 7.0224 0.00000 293 7.0788 0.00000 294 7.0888 0.00000 295 7.0961 0.00000 296 7.2059 0.00000 297 7.2341 0.00000 298 7.3408 0.00000 299 7.3614 0.00000 300 7.3700 0.00000 301 7.4362 0.00000 302 7.4480 0.00000 303 7.5415 0.00000 304 7.5914 0.00000 305 7.6173 0.00000 306 7.6622 0.00000 307 7.6952 0.00000 308 7.7043 0.00000 309 7.7166 0.00000 310 7.7690 0.00000 311 7.7796 0.00000 312 7.8223 0.00000 313 7.8552 0.00000 314 7.8700 0.00000 315 7.9075 0.00000 316 7.9459 0.00000 317 7.9676 0.00000 318 8.0222 0.00000 319 8.0427 0.00000 320 8.0753 0.00000 321 8.1084 0.00000 322 8.1667 0.00000 323 8.1674 0.00000 324 8.2160 0.00000 325 8.2710 0.00000 326 8.2807 0.00000 327 8.3094 0.00000 328 8.3133 0.00000 329 8.3828 0.00000 330 8.3838 0.00000 331 8.3922 0.00000 332 8.4439 0.00000 333 8.4791 0.00000 334 8.5149 0.00000 335 8.5711 0.00000 336 8.6018 0.00000 337 8.6082 0.00000 338 8.6497 0.00000 339 8.6997 0.00000 340 8.7434 0.00000 341 8.7643 0.00000 342 8.7661 0.00000 343 8.7906 0.00000 344 8.8081 0.00000 345 8.8189 0.00000 346 8.8652 0.00000 347 8.9307 0.00000 348 8.9745 0.00000 349 8.9762 0.00000 350 9.0078 0.00000 351 9.0232 0.00000 352 9.0598 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2124 2.00000 2 -28.2124 2.00000 3 -27.8712 2.00000 4 -27.8712 2.00000 5 -27.7690 2.00000 6 -27.7689 2.00000 7 -27.7628 2.00000 8 -27.7627 2.00000 9 -23.5527 2.00000 10 -23.5466 2.00000 11 -23.4909 2.00000 12 -23.4846 2.00000 13 -23.2619 2.00000 14 -23.2545 2.00000 15 -23.1994 2.00000 16 -23.1967 2.00000 17 -20.0645 2.00000 18 -20.0398 2.00000 19 -19.9979 2.00000 20 -19.9777 2.00000 21 -19.9052 2.00000 22 -19.8941 2.00000 23 -19.8930 2.00000 24 -19.8877 2.00000 25 -19.8197 2.00000 26 -19.7995 2.00000 27 -19.7979 2.00000 28 -19.7955 2.00000 29 -19.7033 2.00000 30 -19.7007 2.00000 31 -19.6837 2.00000 32 -19.6645 2.00000 33 -19.6635 2.00000 34 -19.6535 2.00000 35 -19.6452 2.00000 36 -19.6365 2.00000 37 -19.4007 2.00000 38 -19.3683 2.00000 39 -19.3494 2.00000 40 -19.3474 2.00000 41 -19.3250 2.00000 42 -19.3059 2.00000 43 -19.2991 2.00000 44 -19.2930 2.00000 45 -19.2770 2.00000 46 -19.2696 2.00000 47 -19.2279 2.00000 48 -19.1998 2.00000 49 -19.1794 2.00000 50 -19.1616 2.00000 51 -19.1064 2.00000 52 -19.0838 2.00000 53 -19.0778 2.00000 54 -19.0703 2.00000 55 -19.0210 2.00000 56 -19.0198 2.00000 57 -19.0177 2.00000 58 -19.0028 2.00000 59 -18.9674 2.00000 60 -18.9453 2.00000 61 -18.9091 2.00000 62 -18.8841 2.00000 63 -13.5180 2.00000 64 -13.5167 2.00000 65 -12.9765 2.00000 66 -12.9710 2.00000 67 -12.9211 2.00000 68 -12.9189 2.00000 69 -12.8382 2.00000 70 -12.8342 2.00000 71 -11.7167 2.00000 72 -11.7159 2.00000 73 -11.7125 2.00000 74 -11.7120 2.00000 75 -11.6864 2.00000 76 -11.6861 2.00000 77 -11.4048 2.00000 78 -11.4016 2.00000 79 -11.3750 2.00000 80 -11.3723 2.00000 81 -11.3668 2.00000 82 -11.3651 2.00000 83 -11.3444 2.00000 84 -11.3372 2.00000 85 -11.3139 2.00000 86 -11.3109 2.00000 87 -11.2851 2.00000 88 -11.2808 2.00000 89 -11.2587 2.00000 90 -11.2542 2.00000 91 -11.2541 2.00000 92 -11.2534 2.00000 93 -11.2424 2.00000 94 -11.2409 2.00000 95 -9.5925 2.00000 96 -9.4158 2.00000 97 -9.3802 2.00000 98 -9.2340 2.00000 99 -9.2190 2.00000 100 -9.0382 2.00000 101 -9.0275 2.00000 102 -8.7995 2.00000 103 -8.0982 2.00000 104 -7.9853 2.00000 105 -7.9087 2.00000 106 -7.8582 2.00000 107 -7.8231 2.00000 108 -7.8030 2.00000 109 -7.7745 2.00000 110 -7.7619 2.00000 111 -7.7234 2.00000 112 -7.6228 2.00000 113 -7.6094 2.00000 114 -7.6071 2.00000 115 -7.5858 2.00000 116 -7.5632 2.00000 117 -7.5362 2.00000 118 -7.5187 2.00000 119 -7.4675 2.00000 120 -7.4463 2.00000 121 -7.3868 2.00000 122 -7.3665 2.00000 123 -7.3243 2.00000 124 -7.2174 2.00000 125 -7.1189 2.00000 126 -7.1164 2.00000 127 -7.0939 2.00000 128 -7.0277 2.00000 129 -6.9488 2.00000 130 -6.8879 2.00000 131 -6.7435 2.00000 132 -6.7431 2.00000 133 -6.7355 2.00000 134 -6.6903 2.00000 135 -6.6518 2.00000 136 -6.6466 2.00000 137 -6.5750 2.00000 138 -6.5414 2.00000 139 -6.4861 2.00000 140 -6.3841 2.00000 141 -6.3759 2.00000 142 -6.3601 2.00000 143 -6.2447 2.00000 144 -6.2291 2.00000 145 -6.1040 2.00000 146 -6.0653 2.00000 147 -5.8797 2.00000 148 -5.8740 2.00000 149 -5.5136 2.00000 150 -5.4147 2.00000 151 -5.3477 2.00000 152 -5.2785 2.00000 153 -5.0872 2.00000 154 -5.0595 2.00000 155 -4.9841 2.00000 156 -4.9783 2.00000 157 -4.9236 2.00000 158 -4.8197 2.00000 159 -4.7507 2.00000 160 -4.6960 2.00000 161 -4.6293 2.00000 162 -4.5732 2.00000 163 -4.5583 2.00000 164 -4.5094 2.00000 165 -4.4860 2.00000 166 -4.4720 2.00000 167 -4.3021 2.00000 168 -4.2694 2.00000 169 -3.9543 2.00000 170 -3.8431 2.00000 171 -3.8266 2.00000 172 -3.7818 2.00000 173 -3.7459 2.00000 174 -3.7362 2.00000 175 -3.6357 2.00000 176 -3.6214 2.00000 177 -3.6136 2.00000 178 -3.5539 2.00000 179 -3.5386 2.00000 180 -3.5250 2.00000 181 -3.4318 2.00000 182 -3.3920 2.00000 183 -3.3748 2.00000 184 -3.3580 2.00000 185 -3.3286 2.00000 186 -3.3021 2.00000 187 -3.2899 2.00000 188 -3.2749 2.00000 189 -3.2388 2.00000 190 -3.2274 2.00000 191 -3.1831 2.00000 192 -3.1389 2.00000 193 -3.1076 2.00000 194 -3.0688 2.00000 195 -3.0312 2.00000 196 -3.0091 2.00000 197 -2.9981 2.00000 198 -2.9507 2.00000 199 -2.9288 2.00000 200 -2.8657 2.00000 201 -2.8475 2.00000 202 -2.7972 2.00000 203 -2.7341 2.00000 204 -2.7285 2.00000 205 -2.7247 2.00000 206 -2.6970 2.00000 207 -2.6921 2.00000 208 -2.6451 2.00000 209 -2.5666 2.00000 210 -2.5134 2.00000 211 -2.4480 2.00000 212 -2.4045 2.00000 213 -2.3557 2.00000 214 -2.3546 2.00000 215 -2.3472 2.00000 216 -2.3096 2.00000 217 -2.3057 2.00000 218 -2.2248 2.00000 219 -2.2035 2.00000 220 -2.1585 2.00000 221 -2.0752 2.00000 222 -2.0710 2.00000 223 -2.0605 2.00000 224 -1.9438 2.00000 225 -1.9414 2.00000 226 -1.9294 2.00000 227 -1.9136 2.00000 228 -1.8838 2.00000 229 -1.6842 2.00000 230 -1.6752 2.00000 231 -1.6515 2.00000 232 -1.6497 2.00000 233 -1.6418 2.00000 234 -1.5867 2.00000 235 -1.5319 2.00000 236 -1.5224 2.00000 237 -1.4303 2.00000 238 -1.4106 2.00000 239 -1.4071 2.00000 240 -1.3628 2.00000 241 -1.3417 2.00000 242 -1.3008 2.00000 243 -1.2920 2.00000 244 -1.2901 2.00000 245 -1.2584 2.00000 246 -1.2572 2.00000 247 -1.2038 2.00000 248 -1.1914 2.00000 249 -1.1852 2.00000 250 -1.1580 2.00000 251 -1.1531 2.00000 252 -1.1179 2.00000 253 -1.1178 2.00000 254 -1.0974 2.00000 255 -1.0634 2.00000 256 -1.0468 2.00000 257 -1.0453 2.00000 258 -1.0361 2.00000 259 -1.0278 2.00000 260 -1.0169 2.00000 261 -1.0057 2.00000 262 -1.0007 2.00000 263 -0.9600 2.00000 264 -0.9466 2.00000 265 -0.9310 2.00000 266 -0.9302 2.00000 267 -0.9220 2.00000 268 -0.8889 2.00000 269 -0.8624 2.00000 270 -0.8528 2.00000 271 -0.8404 2.00000 272 -0.8352 2.00000 273 -0.8047 2.00000 274 -0.7753 2.00000 275 -0.7178 2.00000 276 -0.7127 2.00000 277 -0.6928 2.00000 278 -0.6594 2.00000 279 -0.4935 2.00000 280 -0.4801 2.00000 281 5.0299 0.00000 282 5.1858 0.00000 283 5.2672 0.00000 284 5.7972 0.00000 285 6.3863 0.00000 286 6.4362 0.00000 287 6.6548 0.00000 288 6.7235 0.00000 289 6.8194 0.00000 290 6.8847 0.00000 291 6.9173 0.00000 292 6.9549 0.00000 293 7.0807 0.00000 294 7.1647 0.00000 295 7.1780 0.00000 296 7.1913 0.00000 297 7.2210 0.00000 298 7.2499 0.00000 299 7.2939 0.00000 300 7.3396 0.00000 301 7.4044 0.00000 302 7.5461 0.00000 303 7.5548 0.00000 304 7.6057 0.00000 305 7.6367 0.00000 306 7.6718 0.00000 307 7.7095 0.00000 308 7.7242 0.00000 309 7.7293 0.00000 310 7.7390 0.00000 311 7.8137 0.00000 312 7.8215 0.00000 313 7.8315 0.00000 314 7.8819 0.00000 315 7.8852 0.00000 316 7.9309 0.00000 317 7.9449 0.00000 318 7.9575 0.00000 319 7.9602 0.00000 320 8.0588 0.00000 321 8.0818 0.00000 322 8.1237 0.00000 323 8.2179 0.00000 324 8.2471 0.00000 325 8.2566 0.00000 326 8.2914 0.00000 327 8.3019 0.00000 328 8.3092 0.00000 329 8.4010 0.00000 330 8.4431 0.00000 331 8.4481 0.00000 332 8.4891 0.00000 333 8.5067 0.00000 334 8.5473 0.00000 335 8.5513 0.00000 336 8.5627 0.00000 337 8.5934 0.00000 338 8.6067 0.00000 339 8.6586 0.00000 340 8.6636 0.00000 341 8.7038 0.00000 342 8.7109 0.00000 343 8.7446 0.00000 344 8.8395 0.00000 345 8.8480 0.00000 346 8.8573 0.00000 347 8.8669 0.00000 348 8.9153 0.00000 349 8.9414 0.00000 350 9.0090 0.00000 351 9.0145 0.00000 352 9.0356 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2124 2.00000 2 -28.2124 2.00000 3 -27.8713 2.00000 4 -27.8712 2.00000 5 -27.7689 2.00000 6 -27.7689 2.00000 7 -27.7628 2.00000 8 -27.7627 2.00000 9 -23.5539 2.00000 10 -23.5448 2.00000 11 -23.4892 2.00000 12 -23.4861 2.00000 13 -23.2614 2.00000 14 -23.2557 2.00000 15 -23.2005 2.00000 16 -23.1960 2.00000 17 -20.0700 2.00000 18 -20.0360 2.00000 19 -20.0142 2.00000 20 -19.9618 2.00000 21 -19.9093 2.00000 22 -19.8946 2.00000 23 -19.8882 2.00000 24 -19.8838 2.00000 25 -19.8153 2.00000 26 -19.8052 2.00000 27 -19.7945 2.00000 28 -19.7931 2.00000 29 -19.7034 2.00000 30 -19.7004 2.00000 31 -19.6841 2.00000 32 -19.6834 2.00000 33 -19.6629 2.00000 34 -19.6491 2.00000 35 -19.6445 2.00000 36 -19.6284 2.00000 37 -19.4006 2.00000 38 -19.3632 2.00000 39 -19.3505 2.00000 40 -19.3435 2.00000 41 -19.3159 2.00000 42 -19.3149 2.00000 43 -19.2983 2.00000 44 -19.2948 2.00000 45 -19.2753 2.00000 46 -19.2670 2.00000 47 -19.2169 2.00000 48 -19.2090 2.00000 49 -19.1956 2.00000 50 -19.1530 2.00000 51 -19.1041 2.00000 52 -19.0868 2.00000 53 -19.0800 2.00000 54 -19.0705 2.00000 55 -19.0213 2.00000 56 -19.0208 2.00000 57 -19.0199 2.00000 58 -19.0043 2.00000 59 -18.9667 2.00000 60 -18.9448 2.00000 61 -18.9092 2.00000 62 -18.8841 2.00000 63 -13.5200 2.00000 64 -13.5195 2.00000 65 -12.9782 2.00000 66 -12.9726 2.00000 67 -12.9136 2.00000 68 -12.9125 2.00000 69 -12.8385 2.00000 70 -12.8335 2.00000 71 -11.7172 2.00000 72 -11.7165 2.00000 73 -11.7133 2.00000 74 -11.7117 2.00000 75 -11.6887 2.00000 76 -11.6881 2.00000 77 -11.4052 2.00000 78 -11.4017 2.00000 79 -11.3761 2.00000 80 -11.3721 2.00000 81 -11.3658 2.00000 82 -11.3656 2.00000 83 -11.3452 2.00000 84 -11.3383 2.00000 85 -11.3142 2.00000 86 -11.3099 2.00000 87 -11.2852 2.00000 88 -11.2810 2.00000 89 -11.2575 2.00000 90 -11.2549 2.00000 91 -11.2547 2.00000 92 -11.2536 2.00000 93 -11.2426 2.00000 94 -11.2405 2.00000 95 -9.5460 2.00000 96 -9.3570 2.00000 97 -9.3421 2.00000 98 -9.2830 2.00000 99 -9.1660 2.00000 100 -9.0822 2.00000 101 -9.0641 2.00000 102 -8.9053 2.00000 103 -8.0601 2.00000 104 -8.0401 2.00000 105 -7.9730 2.00000 106 -7.8421 2.00000 107 -7.8330 2.00000 108 -7.8186 2.00000 109 -7.7552 2.00000 110 -7.7241 2.00000 111 -7.7093 2.00000 112 -7.6587 2.00000 113 -7.6300 2.00000 114 -7.6136 2.00000 115 -7.6066 2.00000 116 -7.5654 2.00000 117 -7.5231 2.00000 118 -7.4985 2.00000 119 -7.4530 2.00000 120 -7.4402 2.00000 121 -7.4255 2.00000 122 -7.3078 2.00000 123 -7.3067 2.00000 124 -7.2308 2.00000 125 -7.1867 2.00000 126 -7.0910 2.00000 127 -7.0222 2.00000 128 -7.0112 2.00000 129 -6.8680 2.00000 130 -6.8605 2.00000 131 -6.8224 2.00000 132 -6.7762 2.00000 133 -6.6992 2.00000 134 -6.6969 2.00000 135 -6.6736 2.00000 136 -6.6379 2.00000 137 -6.5183 2.00000 138 -6.4920 2.00000 139 -6.4708 2.00000 140 -6.4288 2.00000 141 -6.4163 2.00000 142 -6.3022 2.00000 143 -6.2996 2.00000 144 -6.2678 2.00000 145 -6.0903 2.00000 146 -6.0785 2.00000 147 -5.8902 2.00000 148 -5.8536 2.00000 149 -5.4983 2.00000 150 -5.4328 2.00000 151 -5.2872 2.00000 152 -5.2710 2.00000 153 -5.1187 2.00000 154 -5.0470 2.00000 155 -5.0003 2.00000 156 -4.9713 2.00000 157 -4.9544 2.00000 158 -4.8042 2.00000 159 -4.7086 2.00000 160 -4.6725 2.00000 161 -4.6594 2.00000 162 -4.6189 2.00000 163 -4.5922 2.00000 164 -4.5015 2.00000 165 -4.4537 2.00000 166 -4.4168 2.00000 167 -4.3788 2.00000 168 -4.3519 2.00000 169 -3.9132 2.00000 170 -3.9074 2.00000 171 -3.8627 2.00000 172 -3.7525 2.00000 173 -3.7277 2.00000 174 -3.7054 2.00000 175 -3.6131 2.00000 176 -3.5853 2.00000 177 -3.5302 2.00000 178 -3.4685 2.00000 179 -3.4634 2.00000 180 -3.4488 2.00000 181 -3.4466 2.00000 182 -3.3738 2.00000 183 -3.3486 2.00000 184 -3.3391 2.00000 185 -3.3097 2.00000 186 -3.3086 2.00000 187 -3.2725 2.00000 188 -3.2645 2.00000 189 -3.2578 2.00000 190 -3.2140 2.00000 191 -3.2014 2.00000 192 -3.1829 2.00000 193 -3.1434 2.00000 194 -3.0920 2.00000 195 -3.0783 2.00000 196 -3.0342 2.00000 197 -3.0180 2.00000 198 -3.0015 2.00000 199 -2.9490 2.00000 200 -2.9190 2.00000 201 -2.8720 2.00000 202 -2.7951 2.00000 203 -2.7819 2.00000 204 -2.7734 2.00000 205 -2.7561 2.00000 206 -2.7515 2.00000 207 -2.6875 2.00000 208 -2.6715 2.00000 209 -2.5423 2.00000 210 -2.5268 2.00000 211 -2.4314 2.00000 212 -2.3892 2.00000 213 -2.3843 2.00000 214 -2.3561 2.00000 215 -2.3307 2.00000 216 -2.3168 2.00000 217 -2.2807 2.00000 218 -2.1527 2.00000 219 -2.1479 2.00000 220 -2.1231 2.00000 221 -2.0929 2.00000 222 -2.0700 2.00000 223 -2.0193 2.00000 224 -1.9425 2.00000 225 -1.9185 2.00000 226 -1.9169 2.00000 227 -1.9159 2.00000 228 -1.9125 2.00000 229 -1.6650 2.00000 230 -1.6569 2.00000 231 -1.6488 2.00000 232 -1.6418 2.00000 233 -1.6399 2.00000 234 -1.6062 2.00000 235 -1.5534 2.00000 236 -1.5404 2.00000 237 -1.4463 2.00000 238 -1.4244 2.00000 239 -1.3993 2.00000 240 -1.3388 2.00000 241 -1.3220 2.00000 242 -1.2974 2.00000 243 -1.2952 2.00000 244 -1.2824 2.00000 245 -1.2730 2.00000 246 -1.2416 2.00000 247 -1.2091 2.00000 248 -1.1963 2.00000 249 -1.1914 2.00000 250 -1.1570 2.00000 251 -1.1244 2.00000 252 -1.1124 2.00000 253 -1.1058 2.00000 254 -1.0818 2.00000 255 -1.0783 2.00000 256 -1.0607 2.00000 257 -1.0545 2.00000 258 -1.0511 2.00000 259 -1.0415 2.00000 260 -1.0146 2.00000 261 -1.0028 2.00000 262 -0.9938 2.00000 263 -0.9797 2.00000 264 -0.9659 2.00000 265 -0.9578 2.00000 266 -0.9576 2.00000 267 -0.9104 2.00000 268 -0.8953 2.00000 269 -0.8884 2.00000 270 -0.8607 2.00000 271 -0.8497 2.00000 272 -0.8082 2.00000 273 -0.8032 2.00000 274 -0.7965 2.00000 275 -0.7344 2.00000 276 -0.7031 2.00000 277 -0.6994 2.00000 278 -0.6899 2.00000 279 -0.4919 2.00000 280 -0.4703 2.00000 281 5.0524 0.00000 282 5.2628 0.00000 283 6.0225 0.00000 284 6.0484 0.00000 285 6.1311 0.00000 286 6.2583 0.00000 287 6.4112 0.00000 288 6.5942 0.00000 289 6.5970 0.00000 290 6.6598 0.00000 291 6.8512 0.00000 292 6.8614 0.00000 293 6.8958 0.00000 294 6.9918 0.00000 295 7.1088 0.00000 296 7.1393 0.00000 297 7.1890 0.00000 298 7.1966 0.00000 299 7.2161 0.00000 300 7.3875 0.00000 301 7.4237 0.00000 302 7.4640 0.00000 303 7.5336 0.00000 304 7.5810 0.00000 305 7.6186 0.00000 306 7.6295 0.00000 307 7.6813 0.00000 308 7.7239 0.00000 309 7.7657 0.00000 310 7.8455 0.00000 311 7.8560 0.00000 312 7.8782 0.00000 313 7.8811 0.00000 314 7.9069 0.00000 315 7.9211 0.00000 316 7.9853 0.00000 317 8.0363 0.00000 318 8.0793 0.00000 319 8.0802 0.00000 320 8.1181 0.00000 321 8.1730 0.00000 322 8.1879 0.00000 323 8.2324 0.00000 324 8.2362 0.00000 325 8.3154 0.00000 326 8.3180 0.00000 327 8.3565 0.00000 328 8.3942 0.00000 329 8.3970 0.00000 330 8.4128 0.00000 331 8.4161 0.00000 332 8.5339 0.00000 333 8.5721 0.00000 334 8.5874 0.00000 335 8.6047 0.00000 336 8.6328 0.00000 337 8.6353 0.00000 338 8.6967 0.00000 339 8.7023 0.00000 340 8.7073 0.00000 341 8.7197 0.00000 342 8.7723 0.00000 343 8.7750 0.00000 344 8.7843 0.00000 345 8.8900 0.00000 346 8.8945 0.00000 347 8.9123 0.00000 348 8.9171 0.00000 349 8.9510 0.00000 350 8.9629 0.00000 351 9.0440 0.00000 352 9.0520 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2124 2.00000 2 -28.2124 2.00000 3 -27.8712 2.00000 4 -27.8712 2.00000 5 -27.7689 2.00000 6 -27.7689 2.00000 7 -27.7628 2.00000 8 -27.7628 2.00000 9 -23.5531 2.00000 10 -23.5456 2.00000 11 -23.4900 2.00000 12 -23.4852 2.00000 13 -23.2618 2.00000 14 -23.2553 2.00000 15 -23.2000 2.00000 16 -23.1964 2.00000 17 -20.0697 2.00000 18 -20.0360 2.00000 19 -20.0146 2.00000 20 -19.9619 2.00000 21 -19.9054 2.00000 22 -19.8933 2.00000 23 -19.8900 2.00000 24 -19.8872 2.00000 25 -19.8104 2.00000 26 -19.8058 2.00000 27 -19.7966 2.00000 28 -19.7956 2.00000 29 -19.7023 2.00000 30 -19.7022 2.00000 31 -19.6863 2.00000 32 -19.6808 2.00000 33 -19.6609 2.00000 34 -19.6495 2.00000 35 -19.6469 2.00000 36 -19.6269 2.00000 37 -19.3980 2.00000 38 -19.3657 2.00000 39 -19.3505 2.00000 40 -19.3449 2.00000 41 -19.3203 2.00000 42 -19.3104 2.00000 43 -19.2970 2.00000 44 -19.2965 2.00000 45 -19.2751 2.00000 46 -19.2665 2.00000 47 -19.2224 2.00000 48 -19.2047 2.00000 49 -19.1873 2.00000 50 -19.1591 2.00000 51 -19.1047 2.00000 52 -19.0864 2.00000 53 -19.0805 2.00000 54 -19.0697 2.00000 55 -19.0225 2.00000 56 -19.0203 2.00000 57 -19.0199 2.00000 58 -19.0035 2.00000 59 -18.9667 2.00000 60 -18.9447 2.00000 61 -18.9091 2.00000 62 -18.8843 2.00000 63 -13.5198 2.00000 64 -13.5196 2.00000 65 -12.9756 2.00000 66 -12.9753 2.00000 67 -12.9132 2.00000 68 -12.9128 2.00000 69 -12.8359 2.00000 70 -12.8358 2.00000 71 -11.7172 2.00000 72 -11.7168 2.00000 73 -11.7128 2.00000 74 -11.7122 2.00000 75 -11.6885 2.00000 76 -11.6883 2.00000 77 -11.4036 2.00000 78 -11.4036 2.00000 79 -11.3754 2.00000 80 -11.3750 2.00000 81 -11.3646 2.00000 82 -11.3642 2.00000 83 -11.3423 2.00000 84 -11.3422 2.00000 85 -11.3119 2.00000 86 -11.3118 2.00000 87 -11.2831 2.00000 88 -11.2830 2.00000 89 -11.2564 2.00000 90 -11.2562 2.00000 91 -11.2543 2.00000 92 -11.2541 2.00000 93 -11.2415 2.00000 94 -11.2414 2.00000 95 -9.5460 2.00000 96 -9.3564 2.00000 97 -9.3411 2.00000 98 -9.2759 2.00000 99 -9.1679 2.00000 100 -9.0908 2.00000 101 -9.0666 2.00000 102 -8.9004 2.00000 103 -8.0602 2.00000 104 -8.0382 2.00000 105 -7.9756 2.00000 106 -7.8486 2.00000 107 -7.8389 2.00000 108 -7.7860 2.00000 109 -7.7586 2.00000 110 -7.7290 2.00000 111 -7.7206 2.00000 112 -7.6988 2.00000 113 -7.6396 2.00000 114 -7.5920 2.00000 115 -7.5756 2.00000 116 -7.5431 2.00000 117 -7.5261 2.00000 118 -7.5127 2.00000 119 -7.4584 2.00000 120 -7.4372 2.00000 121 -7.4120 2.00000 122 -7.3181 2.00000 123 -7.3095 2.00000 124 -7.2333 2.00000 125 -7.1958 2.00000 126 -7.0838 2.00000 127 -7.0226 2.00000 128 -7.0071 2.00000 129 -6.8801 2.00000 130 -6.8547 2.00000 131 -6.8205 2.00000 132 -6.7844 2.00000 133 -6.7033 2.00000 134 -6.6812 2.00000 135 -6.6733 2.00000 136 -6.6652 2.00000 137 -6.5054 2.00000 138 -6.4766 2.00000 139 -6.4532 2.00000 140 -6.4493 2.00000 141 -6.4131 2.00000 142 -6.3026 2.00000 143 -6.2895 2.00000 144 -6.2851 2.00000 145 -6.0897 2.00000 146 -6.0776 2.00000 147 -5.8808 2.00000 148 -5.8638 2.00000 149 -5.4758 2.00000 150 -5.4430 2.00000 151 -5.2951 2.00000 152 -5.2846 2.00000 153 -5.0841 2.00000 154 -5.0795 2.00000 155 -5.0144 2.00000 156 -4.9730 2.00000 157 -4.8823 2.00000 158 -4.8670 2.00000 159 -4.6803 2.00000 160 -4.6655 2.00000 161 -4.6567 2.00000 162 -4.6339 2.00000 163 -4.5591 2.00000 164 -4.5502 2.00000 165 -4.4530 2.00000 166 -4.4224 2.00000 167 -4.3837 2.00000 168 -4.3477 2.00000 169 -3.9173 2.00000 170 -3.9165 2.00000 171 -3.8502 2.00000 172 -3.7317 2.00000 173 -3.7309 2.00000 174 -3.7149 2.00000 175 -3.6201 2.00000 176 -3.5742 2.00000 177 -3.5146 2.00000 178 -3.4780 2.00000 179 -3.4669 2.00000 180 -3.4617 2.00000 181 -3.4559 2.00000 182 -3.3610 2.00000 183 -3.3482 2.00000 184 -3.3478 2.00000 185 -3.3187 2.00000 186 -3.2924 2.00000 187 -3.2897 2.00000 188 -3.2581 2.00000 189 -3.2365 2.00000 190 -3.2151 2.00000 191 -3.1988 2.00000 192 -3.1740 2.00000 193 -3.1534 2.00000 194 -3.0700 2.00000 195 -3.0679 2.00000 196 -3.0566 2.00000 197 -3.0051 2.00000 198 -2.9869 2.00000 199 -2.9295 2.00000 200 -2.9231 2.00000 201 -2.8679 2.00000 202 -2.8626 2.00000 203 -2.7906 2.00000 204 -2.7733 2.00000 205 -2.7535 2.00000 206 -2.7288 2.00000 207 -2.6931 2.00000 208 -2.6830 2.00000 209 -2.5358 2.00000 210 -2.5070 2.00000 211 -2.4249 2.00000 212 -2.4009 2.00000 213 -2.3688 2.00000 214 -2.3619 2.00000 215 -2.3386 2.00000 216 -2.3077 2.00000 217 -2.2848 2.00000 218 -2.1729 2.00000 219 -2.1645 2.00000 220 -2.0971 2.00000 221 -2.0868 2.00000 222 -2.0721 2.00000 223 -2.0260 2.00000 224 -1.9406 2.00000 225 -1.9332 2.00000 226 -1.9262 2.00000 227 -1.9218 2.00000 228 -1.9039 2.00000 229 -1.6704 2.00000 230 -1.6539 2.00000 231 -1.6476 2.00000 232 -1.6410 2.00000 233 -1.6228 2.00000 234 -1.6054 2.00000 235 -1.5585 2.00000 236 -1.5282 2.00000 237 -1.4565 2.00000 238 -1.4211 2.00000 239 -1.3987 2.00000 240 -1.3417 2.00000 241 -1.3234 2.00000 242 -1.2997 2.00000 243 -1.2932 2.00000 244 -1.2828 2.00000 245 -1.2674 2.00000 246 -1.2424 2.00000 247 -1.2363 2.00000 248 -1.1936 2.00000 249 -1.1659 2.00000 250 -1.1441 2.00000 251 -1.1411 2.00000 252 -1.1299 2.00000 253 -1.1126 2.00000 254 -1.1080 2.00000 255 -1.0950 2.00000 256 -1.0570 2.00000 257 -1.0481 2.00000 258 -1.0236 2.00000 259 -1.0137 2.00000 260 -1.0105 2.00000 261 -0.9828 2.00000 262 -0.9742 2.00000 263 -0.9645 2.00000 264 -0.9613 2.00000 265 -0.9562 2.00000 266 -0.9468 2.00000 267 -0.9438 2.00000 268 -0.9223 2.00000 269 -0.8753 2.00000 270 -0.8676 2.00000 271 -0.8414 2.00000 272 -0.8373 2.00000 273 -0.7987 2.00000 274 -0.7983 2.00000 275 -0.7628 2.00000 276 -0.7110 2.00000 277 -0.6962 2.00000 278 -0.6491 2.00000 279 -0.4932 2.00000 280 -0.4845 2.00000 281 5.2271 0.00000 282 5.5204 0.00000 283 5.5896 0.00000 284 5.6662 0.00000 285 6.1932 0.00000 286 6.2526 0.00000 287 6.4273 0.00000 288 6.5824 0.00000 289 6.5928 0.00000 290 6.7116 0.00000 291 6.8892 0.00000 292 6.9054 0.00000 293 7.0220 0.00000 294 7.1260 0.00000 295 7.1558 0.00000 296 7.1671 0.00000 297 7.1942 0.00000 298 7.2879 0.00000 299 7.3250 0.00000 300 7.3453 0.00000 301 7.4282 0.00000 302 7.4619 0.00000 303 7.4634 0.00000 304 7.6100 0.00000 305 7.6351 0.00000 306 7.6362 0.00000 307 7.7100 0.00000 308 7.7171 0.00000 309 7.7256 0.00000 310 7.7556 0.00000 311 7.8266 0.00000 312 7.8704 0.00000 313 7.8761 0.00000 314 7.9067 0.00000 315 7.9570 0.00000 316 7.9885 0.00000 317 8.0045 0.00000 318 8.0154 0.00000 319 8.0711 0.00000 320 8.0983 0.00000 321 8.1577 0.00000 322 8.2100 0.00000 323 8.2456 0.00000 324 8.2500 0.00000 325 8.2687 0.00000 326 8.3113 0.00000 327 8.3240 0.00000 328 8.3475 0.00000 329 8.3902 0.00000 330 8.4111 0.00000 331 8.4504 0.00000 332 8.4519 0.00000 333 8.4667 0.00000 334 8.5481 0.00000 335 8.5808 0.00000 336 8.6160 0.00000 337 8.6307 0.00000 338 8.6539 0.00000 339 8.6702 0.00000 340 8.7309 0.00000 341 8.7473 0.00000 342 8.7969 0.00000 343 8.8438 0.00000 344 8.8737 0.00000 345 8.8898 0.00000 346 8.9124 0.00000 347 8.9517 0.00000 348 8.9658 0.00000 349 8.9833 0.00000 350 9.0199 0.00000 351 9.0292 0.00000 352 9.0625 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2124 2.00000 2 -28.2124 2.00000 3 -27.8712 2.00000 4 -27.8712 2.00000 5 -27.7689 2.00000 6 -27.7689 2.00000 7 -27.7628 2.00000 8 -27.7627 2.00000 9 -23.5524 2.00000 10 -23.5463 2.00000 11 -23.4908 2.00000 12 -23.4844 2.00000 13 -23.2622 2.00000 14 -23.2548 2.00000 15 -23.1996 2.00000 16 -23.1969 2.00000 17 -20.0699 2.00000 18 -20.0363 2.00000 19 -20.0144 2.00000 20 -19.9604 2.00000 21 -19.9004 2.00000 22 -19.8958 2.00000 23 -19.8937 2.00000 24 -19.8885 2.00000 25 -19.8065 2.00000 26 -19.8051 2.00000 27 -19.7980 2.00000 28 -19.7976 2.00000 29 -19.7038 2.00000 30 -19.7012 2.00000 31 -19.6879 2.00000 32 -19.6785 2.00000 33 -19.6597 2.00000 34 -19.6520 2.00000 35 -19.6474 2.00000 36 -19.6253 2.00000 37 -19.3951 2.00000 38 -19.3676 2.00000 39 -19.3506 2.00000 40 -19.3464 2.00000 41 -19.3253 2.00000 42 -19.3060 2.00000 43 -19.2992 2.00000 44 -19.2943 2.00000 45 -19.2751 2.00000 46 -19.2664 2.00000 47 -19.2274 2.00000 48 -19.1964 2.00000 49 -19.1848 2.00000 50 -19.1628 2.00000 51 -19.1055 2.00000 52 -19.0866 2.00000 53 -19.0811 2.00000 54 -19.0695 2.00000 55 -19.0233 2.00000 56 -19.0211 2.00000 57 -19.0188 2.00000 58 -19.0028 2.00000 59 -18.9667 2.00000 60 -18.9446 2.00000 61 -18.9091 2.00000 62 -18.8845 2.00000 63 -13.5202 2.00000 64 -13.5193 2.00000 65 -12.9779 2.00000 66 -12.9729 2.00000 67 -12.9140 2.00000 68 -12.9118 2.00000 69 -12.8385 2.00000 70 -12.8333 2.00000 71 -11.7171 2.00000 72 -11.7169 2.00000 73 -11.7139 2.00000 74 -11.7111 2.00000 75 -11.6886 2.00000 76 -11.6883 2.00000 77 -11.4051 2.00000 78 -11.4018 2.00000 79 -11.3757 2.00000 80 -11.3728 2.00000 81 -11.3665 2.00000 82 -11.3651 2.00000 83 -11.3458 2.00000 84 -11.3377 2.00000 85 -11.3138 2.00000 86 -11.3108 2.00000 87 -11.2855 2.00000 88 -11.2806 2.00000 89 -11.2577 2.00000 90 -11.2553 2.00000 91 -11.2545 2.00000 92 -11.2533 2.00000 93 -11.2426 2.00000 94 -11.2403 2.00000 95 -9.5457 2.00000 96 -9.3556 2.00000 97 -9.3402 2.00000 98 -9.2680 2.00000 99 -9.1723 2.00000 100 -9.0940 2.00000 101 -9.0733 2.00000 102 -8.8956 2.00000 103 -8.0613 2.00000 104 -8.0369 2.00000 105 -7.9779 2.00000 106 -7.8587 2.00000 107 -7.8239 2.00000 108 -7.7801 2.00000 109 -7.7617 2.00000 110 -7.7599 2.00000 111 -7.7162 2.00000 112 -7.6590 2.00000 113 -7.6427 2.00000 114 -7.6123 2.00000 115 -7.5857 2.00000 116 -7.5544 2.00000 117 -7.5071 2.00000 118 -7.4801 2.00000 119 -7.4616 2.00000 120 -7.4382 2.00000 121 -7.4162 2.00000 122 -7.3411 2.00000 123 -7.3049 2.00000 124 -7.2473 2.00000 125 -7.1839 2.00000 126 -7.0761 2.00000 127 -7.0201 2.00000 128 -6.9961 2.00000 129 -6.8831 2.00000 130 -6.8767 2.00000 131 -6.8147 2.00000 132 -6.7464 2.00000 133 -6.7387 2.00000 134 -6.7379 2.00000 135 -6.6644 2.00000 136 -6.6318 2.00000 137 -6.4820 2.00000 138 -6.4741 2.00000 139 -6.4586 2.00000 140 -6.4516 2.00000 141 -6.4121 2.00000 142 -6.3115 2.00000 143 -6.3018 2.00000 144 -6.2682 2.00000 145 -6.1028 2.00000 146 -6.0613 2.00000 147 -5.8755 2.00000 148 -5.8743 2.00000 149 -5.4951 2.00000 150 -5.3865 2.00000 151 -5.3281 2.00000 152 -5.2813 2.00000 153 -5.1015 2.00000 154 -5.0691 2.00000 155 -5.0174 2.00000 156 -4.9657 2.00000 157 -4.9424 2.00000 158 -4.8006 2.00000 159 -4.6788 2.00000 160 -4.6595 2.00000 161 -4.6544 2.00000 162 -4.6418 2.00000 163 -4.5962 2.00000 164 -4.5338 2.00000 165 -4.4463 2.00000 166 -4.4300 2.00000 167 -4.3815 2.00000 168 -4.3525 2.00000 169 -3.9182 2.00000 170 -3.9086 2.00000 171 -3.8663 2.00000 172 -3.7504 2.00000 173 -3.7252 2.00000 174 -3.6866 2.00000 175 -3.6056 2.00000 176 -3.5609 2.00000 177 -3.5044 2.00000 178 -3.4980 2.00000 179 -3.4771 2.00000 180 -3.4704 2.00000 181 -3.4316 2.00000 182 -3.3938 2.00000 183 -3.3652 2.00000 184 -3.3287 2.00000 185 -3.2884 2.00000 186 -3.2868 2.00000 187 -3.2832 2.00000 188 -3.2528 2.00000 189 -3.2356 2.00000 190 -3.2158 2.00000 191 -3.2128 2.00000 192 -3.1707 2.00000 193 -3.1520 2.00000 194 -3.0878 2.00000 195 -3.0858 2.00000 196 -3.0693 2.00000 197 -3.0030 2.00000 198 -2.9635 2.00000 199 -2.9431 2.00000 200 -2.9098 2.00000 201 -2.8596 2.00000 202 -2.8545 2.00000 203 -2.8017 2.00000 204 -2.7790 2.00000 205 -2.7515 2.00000 206 -2.7098 2.00000 207 -2.6894 2.00000 208 -2.6768 2.00000 209 -2.5715 2.00000 210 -2.4896 2.00000 211 -2.4213 2.00000 212 -2.4012 2.00000 213 -2.3792 2.00000 214 -2.3490 2.00000 215 -2.3325 2.00000 216 -2.3171 2.00000 217 -2.2846 2.00000 218 -2.1740 2.00000 219 -2.1427 2.00000 220 -2.1123 2.00000 221 -2.0913 2.00000 222 -2.0852 2.00000 223 -2.0280 2.00000 224 -1.9591 2.00000 225 -1.9247 2.00000 226 -1.9241 2.00000 227 -1.9188 2.00000 228 -1.9145 2.00000 229 -1.6667 2.00000 230 -1.6573 2.00000 231 -1.6462 2.00000 232 -1.6384 2.00000 233 -1.6103 2.00000 234 -1.6062 2.00000 235 -1.5495 2.00000 236 -1.5259 2.00000 237 -1.4438 2.00000 238 -1.4255 2.00000 239 -1.3932 2.00000 240 -1.3751 2.00000 241 -1.3275 2.00000 242 -1.3104 2.00000 243 -1.3014 2.00000 244 -1.3006 2.00000 245 -1.2770 2.00000 246 -1.2656 2.00000 247 -1.2005 2.00000 248 -1.1979 2.00000 249 -1.1539 2.00000 250 -1.1467 2.00000 251 -1.1296 2.00000 252 -1.1273 2.00000 253 -1.0979 2.00000 254 -1.0760 2.00000 255 -1.0659 2.00000 256 -1.0503 2.00000 257 -1.0477 2.00000 258 -1.0402 2.00000 259 -1.0396 2.00000 260 -1.0153 2.00000 261 -0.9996 2.00000 262 -0.9881 2.00000 263 -0.9737 2.00000 264 -0.9602 2.00000 265 -0.9586 2.00000 266 -0.9378 2.00000 267 -0.9150 2.00000 268 -0.9053 2.00000 269 -0.8793 2.00000 270 -0.8705 2.00000 271 -0.8408 2.00000 272 -0.8403 2.00000 273 -0.8013 2.00000 274 -0.7968 2.00000 275 -0.7799 2.00000 276 -0.7215 2.00000 277 -0.6894 2.00000 278 -0.6534 2.00000 279 -0.4850 2.00000 280 -0.4832 2.00000 281 5.3191 0.00000 282 5.5283 0.00000 283 5.7506 0.00000 284 5.7871 0.00000 285 5.8586 0.00000 286 5.9920 0.00000 287 6.1930 0.00000 288 6.4847 0.00000 289 6.8031 0.00000 290 6.8187 0.00000 291 6.9569 0.00000 292 7.0500 0.00000 293 7.0741 0.00000 294 7.1542 0.00000 295 7.1613 0.00000 296 7.1949 0.00000 297 7.2123 0.00000 298 7.2536 0.00000 299 7.2996 0.00000 300 7.4024 0.00000 301 7.4309 0.00000 302 7.5243 0.00000 303 7.5799 0.00000 304 7.5836 0.00000 305 7.5988 0.00000 306 7.6679 0.00000 307 7.6943 0.00000 308 7.7160 0.00000 309 7.7255 0.00000 310 7.8220 0.00000 311 7.8423 0.00000 312 7.8427 0.00000 313 7.8620 0.00000 314 7.9302 0.00000 315 7.9370 0.00000 316 7.9611 0.00000 317 8.0121 0.00000 318 8.0494 0.00000 319 8.0516 0.00000 320 8.0859 0.00000 321 8.0980 0.00000 322 8.1480 0.00000 323 8.1775 0.00000 324 8.2246 0.00000 325 8.2436 0.00000 326 8.2765 0.00000 327 8.2777 0.00000 328 8.3438 0.00000 329 8.3851 0.00000 330 8.4212 0.00000 331 8.4425 0.00000 332 8.4653 0.00000 333 8.5148 0.00000 334 8.5634 0.00000 335 8.5768 0.00000 336 8.6016 0.00000 337 8.6368 0.00000 338 8.6485 0.00000 339 8.6859 0.00000 340 8.6989 0.00000 341 8.7382 0.00000 342 8.7412 0.00000 343 8.7635 0.00000 344 8.8671 0.00000 345 8.8695 0.00000 346 8.9572 0.00000 347 8.9847 0.00000 348 8.9917 0.00000 349 9.0380 0.00000 350 9.0384 0.00000 351 9.0839 0.00000 352 9.0951 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 -14.710 0.099 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.099 -2.126 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.786 0.000 -0.000 -16.538 0.000 -0.000 -0.000 -0.001 0.000 -16.788 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.787 -0.000 0.000 -16.539 -0.000 -0.000 -16.538 0.000 -0.000 -16.287 0.000 -0.000 -0.000 -0.001 0.000 -16.540 0.000 0.000 -16.289 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.288 -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 -0.005 0.000 -0.011 -0.024 -0.000 0.012 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.005 0.208 -0.000 0.067 0.016 0.000 -0.059 -0.003 0.000 -0.000 -0.000 -0.001 0.000 0.000 -0.000 3.234 0.000 0.000 -1.229 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.011 0.067 0.000 3.070 -0.035 -0.000 -1.096 0.037 0.000 -0.000 0.029 -0.013 -0.005 -0.024 0.016 0.000 -0.035 3.217 -0.000 0.037 -1.225 0.000 0.000 -0.017 -0.010 -0.008 -0.000 0.000 -1.229 -0.000 -0.000 1.236 0.000 0.000 -0.024 -0.005 -0.000 -0.000 -0.000 0.012 -0.059 -0.000 -1.096 0.037 0.000 1.133 -0.039 -0.000 0.000 -0.024 0.013 0.004 0.024 -0.003 -0.000 0.037 -1.225 0.000 -0.039 1.244 -0.000 -0.000 0.013 0.009 0.009 -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 0.029 -0.017 -0.000 -0.024 0.013 -0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 0.000 -0.013 -0.010 -0.000 0.013 0.009 0.000 -0.000 0.002 0.003 -0.000 0.000 0.000 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: 2926551 Edisp (eV): -12.38899 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.93488 1133.93488 1133.93488 Ewald -5213.01303 -8249.02605 -7146.13243 -0.00006 0.00007 384.00512 Hartree 6000.49587 3968.31644 4403.73637 0.00002 -0.00001 268.05325 E(xc) -2508.81787 -2513.60037 -2509.76491 0.00005 0.00000 1.14326 Local -9050.02740 -4203.53887 -5517.54557 0.00054 -0.00003 -634.82476 n-local -684.16547 -693.82161 -683.54092 0.00398 -0.00304 -2.38468 augment 156.96730 170.82331 155.43267 -0.00045 -0.00006 -0.35039 Kinetic 10179.01491 10402.22452 10177.46691 0.06676 -0.00067 -16.24795 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97235 -14.98183 -13.71965 -0.00000 0.00000 0.43421 ------------------------------------------------------------------------------------- Total 0.41684 0.33043 -0.13266 0.00000 0.00000 -0.17194 in kB 0.43857 0.34766 -0.13957 0.00000 0.00000 -0.18090 external pressure = 0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1522.78 direct lattice vectors reciprocal lattice vectors 19.898669860 0.000000000 -0.222210542 0.050308954 -0.062484856 0.004865944 9.949334930 8.001938843 -0.111105266 -0.000000000 0.124969713 0.000000000 -0.925995628 -0.000000000 9.573860416 0.001167677 -0.000000000 0.104564013 length of vectors 19.899910546 12.768423363 9.618537891 0.080368063 0.124969713 0.104570532 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.432E-05 0.539E+02 0.126E+03 -.214E-05 -.543E+02 0.553E+00 -.315E-13 0.334E+00 -.741E-02 0.456E-07 0.137E-03 0.126E+03 -.432E-05 -.539E+02 -.126E+03 0.214E-05 0.543E+02 -.553E+00 0.315E-13 -.334E+00 0.741E-02 -.456E-07 -.137E-03 -.141E+03 0.449E-06 0.635E+02 0.140E+03 0.224E-05 -.637E+02 0.526E+00 -.117E-13 0.124E+00 0.348E-02 -.734E-07 0.253E-02 0.141E+03 -.449E-06 -.635E+02 -.140E+03 -.224E-05 0.637E+02 -.526E+00 0.117E-13 -.124E+00 -.348E-02 0.734E-07 -.253E-02 -.350E+02 -.736E+02 -.637E+02 0.345E+02 0.730E+02 0.642E+02 0.506E+00 0.520E+00 -.399E+00 -.311E-02 0.101E-02 -.108E-02 0.350E+02 -.736E+02 0.637E+02 -.345E+02 0.730E+02 -.642E+02 -.506E+00 0.520E+00 0.399E+00 0.311E-02 0.101E-02 0.108E-02 0.350E+02 0.736E+02 0.637E+02 -.345E+02 -.730E+02 -.642E+02 -.506E+00 -.520E+00 0.399E+00 0.311E-02 -.101E-02 0.108E-02 -.350E+02 0.736E+02 -.637E+02 0.345E+02 -.730E+02 0.642E+02 0.506E+00 -.520E+00 -.399E+00 -.311E-02 -.101E-02 -.108E-02 -.886E-11 -.106E-12 -.733E-12 -.225E-13 -.677E-14 0.483E-14 0.724E-24 0.423E-25 0.000E+00 0.339E-12 -.860E-13 -.749E-12 0.135E-13 -.422E-13 0.427E-14 0.350E-14 -.125E-15 0.156E-13 0.000E+00 -.394E-24 0.000E+00 0.615E-12 0.223E-11 0.411E-12 0.190E-13 0.128E-14 -.220E-13 -.339E-14 -.111E-13 -.145E-13 -.362E-24 0.278E-24 0.000E+00 0.356E-12 0.926E-13 -.156E-11 0.259E-11 0.954E-12 -.199E-11 0.183E-13 0.135E-13 -.661E-14 -.517E-25 -.114E-23 0.207E-24 -.185E-12 0.240E-12 -.148E-12 -.570E+00 0.966E-01 0.127E+01 0.564E+00 0.439E-01 -.158E+01 0.122E-01 -.117E+00 0.298E+00 0.156E-03 0.129E-02 0.357E-03 0.570E+00 0.966E-01 -.127E+01 -.564E+00 0.439E-01 0.158E+01 -.122E-01 -.117E+00 -.298E+00 -.156E-03 0.129E-02 -.357E-03 0.570E+00 -.966E-01 -.127E+01 -.564E+00 -.439E-01 0.158E+01 -.122E-01 0.117E+00 -.298E+00 -.156E-03 -.129E-02 -.357E-03 -.570E+00 -.966E-01 0.127E+01 0.564E+00 -.439E-01 -.158E+01 0.122E-01 0.117E+00 0.298E+00 0.156E-03 -.129E-02 0.357E-03 -.524E+02 0.544E+01 -.639E+01 0.515E+02 -.736E+01 0.688E+01 0.944E+00 0.192E+01 -.496E+00 -.266E-02 0.130E-02 -.435E-03 0.524E+02 0.544E+01 0.639E+01 -.515E+02 -.736E+01 -.688E+01 -.944E+00 0.192E+01 0.496E+00 0.266E-02 0.130E-02 0.435E-03 0.524E+02 -.544E+01 0.639E+01 -.515E+02 0.736E+01 -.688E+01 -.944E+00 -.192E+01 0.496E+00 0.266E-02 -.130E-02 0.435E-03 -.524E+02 -.544E+01 -.639E+01 0.515E+02 0.736E+01 0.688E+01 0.944E+00 -.192E+01 -.496E+00 -.266E-02 -.130E-02 -.435E-03 0.525E+02 -.493E+01 0.112E+02 -.551E+02 0.651E+01 -.112E+02 0.257E+01 -.158E+01 0.235E-01 0.681E-03 0.347E-02 -.159E-02 -.525E+02 -.493E+01 -.112E+02 0.551E+02 0.651E+01 0.112E+02 -.257E+01 -.158E+01 -.235E-01 -.681E-03 0.347E-02 0.159E-02 -.525E+02 0.493E+01 -.112E+02 0.551E+02 -.651E+01 0.112E+02 -.257E+01 0.158E+01 -.235E-01 -.681E-03 -.347E-02 0.159E-02 0.525E+02 0.493E+01 0.112E+02 -.551E+02 -.651E+01 -.112E+02 0.257E+01 0.158E+01 0.235E-01 0.681E-03 -.347E-02 -.159E-02 0.860E+01 -.128E-05 -.544E+02 -.896E+01 -.662E-06 0.546E+02 0.356E+00 0.224E-13 -.237E+00 0.142E-02 -.541E-07 0.124E-02 -.860E+01 0.128E-05 0.544E+02 0.896E+01 0.662E-06 -.546E+02 -.356E+00 -.224E-13 0.237E+00 -.142E-02 0.541E-07 -.124E-02 0.357E+02 -.781E-06 0.716E+02 -.363E+02 0.258E-05 -.720E+02 0.609E+00 -.439E-13 0.465E+00 0.962E-03 -.463E-07 0.180E-02 -.357E+02 0.781E-06 -.716E+02 0.363E+02 -.258E-05 0.720E+02 -.609E+00 0.439E-13 -.465E+00 -.962E-03 0.463E-07 -.180E-02 0.206E+02 -.815E+02 0.310E+02 -.208E+02 0.817E+02 -.314E+02 0.256E+00 -.135E+00 0.397E+00 -.404E-02 0.590E-03 -.296E-03 -.206E+02 -.815E+02 -.310E+02 0.208E+02 0.817E+02 0.314E+02 -.256E+00 -.135E+00 -.397E+00 0.404E-02 0.590E-03 0.296E-03 -.206E+02 0.815E+02 -.310E+02 0.208E+02 -.817E+02 0.314E+02 -.256E+00 0.135E+00 -.397E+00 0.404E-02 -.590E-03 0.296E-03 0.206E+02 0.815E+02 0.310E+02 -.208E+02 -.817E+02 -.314E+02 0.256E+00 0.135E+00 0.397E+00 -.404E-02 -.590E-03 -.296E-03 0.228E+02 -.229E+03 0.100E+03 -.326E+02 0.264E+03 -.121E+03 0.992E+01 -.354E+02 0.202E+02 0.625E-04 0.260E-02 0.123E-02 -.228E+02 -.229E+03 -.100E+03 0.326E+02 0.264E+03 0.121E+03 -.992E+01 -.354E+02 -.202E+02 -.626E-04 0.260E-02 -.123E-02 -.228E+02 0.229E+03 -.100E+03 0.326E+02 -.264E+03 0.121E+03 -.992E+01 0.354E+02 -.202E+02 -.625E-04 -.260E-02 -.123E-02 0.228E+02 0.229E+03 0.100E+03 -.326E+02 -.264E+03 -.121E+03 0.992E+01 0.354E+02 0.202E+02 0.626E-04 -.260E-02 0.123E-02 0.115E+02 0.234E+03 0.111E+03 -.200E+02 -.270E+03 -.133E+03 0.852E+01 0.362E+02 0.223E+02 -.148E-02 0.190E-02 -.115E-03 -.115E+02 0.234E+03 -.111E+03 0.200E+02 -.270E+03 0.133E+03 -.852E+01 0.362E+02 -.223E+02 0.148E-02 0.190E-02 0.115E-03 -.115E+02 -.234E+03 -.111E+03 0.200E+02 0.270E+03 0.133E+03 -.852E+01 -.362E+02 -.223E+02 0.148E-02 -.190E-02 0.115E-03 0.115E+02 -.234E+03 0.111E+03 -.200E+02 0.270E+03 -.133E+03 0.852E+01 -.362E+02 0.223E+02 -.148E-02 -.190E-02 -.115E-03 0.370E+02 0.151E+02 -.234E+03 -.513E+02 -.169E+02 0.275E+03 0.143E+02 0.182E+01 -.410E+02 -.150E-02 0.223E-02 0.584E-03 -.370E+02 0.151E+02 0.234E+03 0.513E+02 -.169E+02 -.275E+03 -.143E+02 0.182E+01 0.410E+02 0.150E-02 0.223E-02 -.584E-03 -.370E+02 -.151E+02 0.234E+03 0.513E+02 0.169E+02 -.275E+03 -.143E+02 -.182E+01 0.410E+02 0.150E-02 -.223E-02 -.584E-03 0.370E+02 -.151E+02 -.234E+03 -.513E+02 0.169E+02 0.275E+03 0.143E+02 -.182E+01 -.410E+02 -.150E-02 -.223E-02 0.584E-03 -.114E+02 -.202E+03 0.998E+02 0.309E+01 0.236E+03 -.116E+03 0.832E+01 -.341E+02 0.165E+02 -.202E-02 0.164E-02 0.112E-03 0.114E+02 -.202E+03 -.998E+02 -.309E+01 0.236E+03 0.116E+03 -.832E+01 -.341E+02 -.165E+02 0.202E-02 0.164E-02 -.112E-03 0.114E+02 0.202E+03 -.998E+02 -.309E+01 -.236E+03 0.116E+03 -.832E+01 0.341E+02 -.165E+02 0.202E-02 -.164E-02 -.112E-03 -.114E+02 0.202E+03 0.998E+02 0.309E+01 -.236E+03 -.116E+03 0.832E+01 0.341E+02 0.165E+02 -.202E-02 -.164E-02 0.112E-03 0.670E+01 0.194E+03 0.104E+03 -.171E+02 -.226E+03 -.120E+03 0.105E+02 0.320E+02 0.161E+02 0.557E-03 0.141E-02 0.107E-02 -.670E+01 0.194E+03 -.104E+03 0.171E+02 -.226E+03 0.120E+03 -.105E+02 0.320E+02 -.161E+02 -.558E-03 0.141E-02 -.107E-02 -.670E+01 -.194E+03 -.104E+03 0.171E+02 0.226E+03 0.120E+03 -.105E+02 -.320E+02 -.161E+02 -.557E-03 -.141E-02 -.107E-02 0.670E+01 -.194E+03 0.104E+03 -.171E+02 0.226E+03 -.120E+03 0.105E+02 -.320E+02 0.161E+02 0.558E-03 -.141E-02 0.107E-02 0.246E+02 -.145E+02 -.223E+03 -.372E+02 0.161E+02 0.262E+03 0.126E+02 -.167E+01 -.390E+02 0.109E-02 0.302E-02 0.329E-03 -.246E+02 -.145E+02 0.223E+03 0.372E+02 0.161E+02 -.262E+03 -.126E+02 -.167E+01 0.390E+02 -.109E-02 0.302E-02 -.329E-03 -.246E+02 0.145E+02 0.223E+03 0.372E+02 -.161E+02 -.262E+03 -.126E+02 0.167E+01 0.390E+02 -.109E-02 -.302E-02 -.329E-03 0.246E+02 0.145E+02 -.223E+03 -.372E+02 -.161E+02 0.262E+03 0.126E+02 0.167E+01 -.390E+02 0.109E-02 -.302E-02 0.329E-03 -.246E+03 -.466E+02 -.141E+02 0.286E+03 0.530E+02 0.183E+02 -.403E+02 -.635E+01 -.418E+01 -.300E-02 0.693E-03 -.325E-03 0.246E+03 -.466E+02 0.141E+02 -.286E+03 0.530E+02 -.183E+02 0.403E+02 -.635E+01 0.418E+01 0.300E-02 0.693E-03 0.325E-03 0.246E+03 0.466E+02 0.141E+02 -.286E+03 -.530E+02 -.183E+02 0.403E+02 0.635E+01 0.418E+01 0.300E-02 -.693E-03 0.325E-03 -.246E+03 0.466E+02 -.141E+02 0.286E+03 -.530E+02 0.183E+02 -.403E+02 0.635E+01 -.418E+01 -.300E-02 -.693E-03 -.325E-03 -.279E+03 0.179E+02 -.138E+01 0.326E+03 -.198E+02 0.238E+01 -.470E+02 0.190E+01 -.103E+01 -.123E-02 0.214E-02 0.106E-02 0.279E+03 0.179E+02 0.138E+01 -.326E+03 -.198E+02 -.238E+01 0.470E+02 0.190E+01 0.103E+01 0.123E-02 0.214E-02 -.106E-02 0.279E+03 -.179E+02 0.138E+01 -.326E+03 0.198E+02 -.238E+01 0.470E+02 -.190E+01 0.103E+01 0.123E-02 -.214E-02 -.106E-02 -.279E+03 -.179E+02 -.138E+01 0.326E+03 0.198E+02 0.238E+01 -.470E+02 -.190E+01 -.103E+01 -.123E-02 -.214E-02 0.106E-02 -.118E+02 -.733E-05 -.122E+03 -.308E+01 0.249E-05 0.903E+02 0.149E+02 -.301E-11 0.319E+02 -.312E-02 -.200E-07 0.145E-02 0.118E+02 0.733E-05 0.122E+03 0.308E+01 -.249E-05 -.903E+02 -.149E+02 0.301E-11 -.319E+02 0.312E-02 0.200E-07 -.145E-02 -.668E+00 0.107E-05 -.109E+03 -.338E+01 -.210E-05 0.757E+02 0.405E+01 -.311E-11 0.330E+02 -.108E-02 0.138E-07 -.434E-03 0.668E+00 -.107E-05 0.109E+03 0.338E+01 0.210E-05 -.757E+02 -.405E+01 0.311E-11 -.330E+02 0.108E-02 -.138E-07 0.434E-03 0.272E+02 0.530E+02 -.179E+01 -.317E+02 -.211E+02 -.831E+01 0.453E+01 -.319E+02 0.101E+02 0.207E-02 0.357E-02 0.822E-03 -.272E+02 0.530E+02 0.179E+01 0.317E+02 -.211E+02 0.831E+01 -.453E+01 -.319E+02 -.101E+02 -.207E-02 0.357E-02 -.822E-03 -.272E+02 -.530E+02 0.179E+01 0.317E+02 0.211E+02 0.831E+01 -.453E+01 0.319E+02 -.101E+02 -.207E-02 -.357E-02 -.822E-03 0.272E+02 -.530E+02 -.179E+01 -.317E+02 0.211E+02 -.831E+01 0.453E+01 0.319E+02 0.101E+02 0.207E-02 -.357E-02 0.822E-03 0.199E+02 -.108E+03 0.153E+03 -.553E+02 0.101E+03 -.171E+03 0.354E+02 0.629E+01 0.179E+02 -.230E-02 0.147E-02 0.106E-02 -.199E+02 -.108E+03 -.153E+03 0.553E+02 0.101E+03 0.171E+03 -.354E+02 0.629E+01 -.179E+02 0.230E-02 0.147E-02 -.106E-02 -.199E+02 0.108E+03 -.153E+03 0.553E+02 -.101E+03 0.171E+03 -.354E+02 -.629E+01 -.179E+02 0.230E-02 -.147E-02 -.106E-02 0.199E+02 0.108E+03 0.153E+03 -.553E+02 -.101E+03 -.171E+03 0.354E+02 -.629E+01 0.179E+02 -.230E-02 -.147E-02 0.106E-02 0.221E+02 0.995E+02 0.120E+03 -.588E+02 -.868E+02 -.124E+03 0.367E+02 -.127E+02 0.386E+01 0.887E-04 0.372E-02 -.490E-02 -.221E+02 0.995E+02 -.120E+03 0.588E+02 -.868E+02 0.124E+03 -.367E+02 -.127E+02 -.386E+01 -.888E-04 0.372E-02 0.490E-02 -.221E+02 -.995E+02 -.120E+03 0.588E+02 0.868E+02 0.124E+03 -.367E+02 0.127E+02 -.386E+01 -.887E-04 -.372E-02 0.490E-02 0.221E+02 -.995E+02 0.120E+03 -.588E+02 0.868E+02 -.124E+03 0.367E+02 0.127E+02 0.386E+01 0.888E-04 -.372E-02 -.490E-02 -.180E+02 0.336E+02 -.281E+02 0.397E+02 -.118E+02 0.411E+02 -.217E+02 -.219E+02 -.130E+02 -.503E-03 0.117E-02 0.925E-03 0.180E+02 0.336E+02 0.281E+02 -.397E+02 -.118E+02 -.411E+02 0.217E+02 -.219E+02 0.130E+02 0.503E-03 0.117E-02 -.925E-03 0.180E+02 -.336E+02 0.281E+02 -.397E+02 0.118E+02 -.411E+02 0.217E+02 0.219E+02 0.130E+02 0.503E-03 -.117E-02 -.925E-03 -.180E+02 -.336E+02 -.281E+02 0.397E+02 0.118E+02 0.411E+02 -.217E+02 0.219E+02 -.130E+02 -.503E-03 -.117E-02 0.925E-03 0.345E+02 -.435E-05 -.528E+02 -.628E+02 0.860E-08 0.299E+02 0.283E+02 -.216E-11 0.229E+02 -.306E-02 0.339E-07 -.287E-02 -.345E+02 0.435E-05 0.528E+02 0.628E+02 -.860E-08 -.299E+02 -.283E+02 0.216E-11 -.229E+02 0.306E-02 -.339E-07 0.287E-02 -.739E+02 -.663E-06 -.346E+02 0.818E+02 0.540E-06 0.359E+02 -.791E+01 0.114E-12 -.122E+01 0.261E-03 -.545E-08 0.134E-03 0.739E+02 0.663E-06 0.346E+02 -.818E+02 -.540E-06 -.359E+02 0.791E+01 -.114E-12 0.122E+01 -.261E-03 0.545E-08 -.134E-03 0.290E+02 -.112E-06 -.950E+02 -.328E+02 0.431E-06 0.103E+03 0.379E+01 0.718E-12 -.760E+01 0.135E-03 -.726E-08 -.152E-03 -.290E+02 0.112E-06 0.950E+02 0.328E+02 -.431E-06 -.103E+03 -.379E+01 -.718E-12 0.760E+01 -.135E-03 0.726E-08 0.152E-03 -.534E+02 -.109E-05 -.391E+02 0.601E+02 -.180E-06 0.420E+02 -.677E+01 0.269E-12 -.286E+01 -.499E-03 0.383E-08 -.148E-03 0.534E+02 0.109E-05 0.391E+02 -.601E+02 0.180E-06 -.420E+02 0.677E+01 -.269E-12 0.286E+01 0.499E-03 -.383E-08 0.148E-03 0.482E+02 -.284E-06 -.893E+02 -.534E+02 0.585E-07 0.960E+02 0.523E+01 0.627E-12 -.663E+01 0.263E-04 0.171E-08 -.137E-03 -.482E+02 0.284E-06 0.893E+02 0.534E+02 -.585E-07 -.960E+02 -.523E+01 -.627E-12 0.663E+01 -.263E-04 -.171E-08 0.137E-03 -.350E+02 0.278E+02 -.494E+02 0.393E+02 -.297E+02 0.547E+02 -.432E+01 0.194E+01 -.524E+01 0.271E-03 0.306E-03 -.120E-03 0.350E+02 0.278E+02 0.494E+02 -.393E+02 -.297E+02 -.547E+02 0.432E+01 0.194E+01 0.524E+01 -.271E-03 0.306E-03 0.120E-03 0.350E+02 -.278E+02 0.494E+02 -.393E+02 0.297E+02 -.547E+02 0.432E+01 -.194E+01 0.524E+01 -.271E-03 -.306E-03 0.120E-03 -.350E+02 -.278E+02 -.494E+02 0.393E+02 0.297E+02 0.547E+02 -.432E+01 -.194E+01 -.524E+01 0.271E-03 -.306E-03 -.120E-03 0.419E+02 0.648E+02 0.197E+02 -.461E+02 -.709E+02 -.216E+02 0.422E+01 0.607E+01 0.192E+01 0.133E-03 0.505E-03 -.938E-04 -.419E+02 0.648E+02 -.197E+02 0.461E+02 -.709E+02 0.216E+02 -.422E+01 0.607E+01 -.192E+01 -.133E-03 0.505E-03 0.938E-04 -.419E+02 -.648E+02 -.197E+02 0.461E+02 0.709E+02 0.216E+02 -.422E+01 -.607E+01 -.192E+01 -.133E-03 -.505E-03 0.938E-04 0.419E+02 -.648E+02 0.197E+02 -.461E+02 0.709E+02 -.216E+02 0.422E+01 -.607E+01 0.192E+01 0.133E-03 -.505E-03 -.938E-04 -.625E+02 -.183E+02 0.471E+02 0.695E+02 0.179E+02 -.507E+02 -.695E+01 0.414E+00 0.365E+01 -.493E-03 0.227E-03 0.271E-04 0.625E+02 -.183E+02 -.471E+02 -.695E+02 0.179E+02 0.507E+02 0.695E+01 0.414E+00 -.365E+01 0.493E-03 0.227E-03 -.271E-04 0.625E+02 0.183E+02 -.471E+02 -.695E+02 -.179E+02 0.507E+02 0.695E+01 -.414E+00 -.365E+01 0.493E-03 -.227E-03 -.271E-04 -.625E+02 0.183E+02 0.471E+02 0.695E+02 -.179E+02 -.507E+02 -.695E+01 -.414E+00 0.365E+01 -.493E-03 -.227E-03 0.271E-04 -.200E+02 -.454E+02 -.242E+02 0.214E+02 0.489E+02 0.311E+02 -.137E+01 -.352E+01 -.689E+01 -.378E-03 0.164E-03 0.274E-04 0.200E+02 -.454E+02 0.242E+02 -.214E+02 0.489E+02 -.311E+02 0.137E+01 -.352E+01 0.689E+01 0.378E-03 0.164E-03 -.274E-04 0.200E+02 0.454E+02 0.242E+02 -.214E+02 -.489E+02 -.311E+02 0.137E+01 0.352E+01 0.689E+01 0.378E-03 -.164E-03 -.274E-04 -.200E+02 0.454E+02 -.242E+02 0.214E+02 -.489E+02 0.311E+02 -.137E+01 0.352E+01 -.689E+01 -.378E-03 -.164E-03 0.274E-04 -.529E+02 0.275E+02 0.654E+02 0.585E+02 -.281E+02 -.716E+02 -.564E+01 0.598E+00 0.617E+01 -.209E-03 0.776E-03 -.682E-04 0.529E+02 0.275E+02 -.654E+02 -.585E+02 -.281E+02 0.716E+02 0.564E+01 0.598E+00 -.617E+01 0.209E-03 0.776E-03 0.682E-04 0.529E+02 -.275E+02 -.654E+02 -.585E+02 0.281E+02 0.716E+02 0.564E+01 -.598E+00 -.617E+01 0.209E-03 -.776E-03 0.682E-04 -.529E+02 -.275E+02 0.654E+02 0.585E+02 0.281E+02 -.716E+02 -.564E+01 -.598E+00 0.617E+01 -.209E-03 -.776E-03 -.682E-04 -.303E+02 0.490E+02 -.233E+02 0.330E+02 -.529E+02 0.296E+02 -.263E+01 0.390E+01 -.639E+01 -.304E-04 0.516E-03 -.127E-03 0.303E+02 0.490E+02 0.233E+02 -.330E+02 -.529E+02 -.296E+02 0.263E+01 0.390E+01 0.639E+01 0.304E-04 0.516E-03 0.127E-03 0.303E+02 -.490E+02 0.233E+02 -.330E+02 0.529E+02 -.296E+02 0.263E+01 -.390E+01 0.639E+01 0.304E-04 -.516E-03 0.127E-03 -.303E+02 -.490E+02 -.233E+02 0.330E+02 0.529E+02 0.296E+02 -.263E+01 -.390E+01 -.639E+01 -.304E-04 -.516E-03 -.127E-03 -.242E+01 0.803E+02 -.254E+01 0.309E+01 -.880E+02 0.189E+01 -.691E+00 0.769E+01 0.640E+00 0.177E-03 0.195E-03 0.297E-04 0.242E+01 0.803E+02 0.254E+01 -.309E+01 -.880E+02 -.189E+01 0.691E+00 0.769E+01 -.640E+00 -.177E-03 0.195E-03 -.297E-04 0.242E+01 -.803E+02 0.254E+01 -.309E+01 0.880E+02 -.189E+01 0.691E+00 -.769E+01 -.640E+00 -.177E-03 -.195E-03 -.297E-04 -.242E+01 -.803E+02 -.254E+01 0.309E+01 0.880E+02 0.189E+01 -.691E+00 -.769E+01 0.640E+00 0.177E-03 -.195E-03 0.297E-04 0.463E+02 -.115E+02 0.215E+02 -.531E+02 0.133E+02 -.253E+02 0.678E+01 -.185E+01 0.380E+01 -.265E-03 0.405E-03 0.542E-04 -.463E+02 -.115E+02 -.215E+02 0.531E+02 0.133E+02 0.253E+02 -.678E+01 -.185E+01 -.380E+01 0.265E-03 0.405E-03 -.542E-04 -.463E+02 0.115E+02 -.215E+02 0.531E+02 -.133E+02 0.253E+02 -.678E+01 0.185E+01 -.380E+01 0.265E-03 -.405E-03 -.542E-04 0.463E+02 0.115E+02 0.215E+02 -.531E+02 -.133E+02 -.253E+02 0.678E+01 0.185E+01 0.380E+01 -.265E-03 -.405E-03 0.542E-04 -.594E+02 0.151E-06 0.154E+02 0.665E+02 0.167E-06 -.179E+02 -.708E+01 -.233E-12 0.245E+01 -.765E-03 0.687E-08 -.154E-03 0.594E+02 -.151E-06 -.154E+02 -.665E+02 -.167E-06 0.179E+02 0.708E+01 0.233E-12 -.245E+01 0.765E-03 -.687E-08 0.154E-03 0.133E+02 -.104E-06 -.800E+02 -.137E+02 -.120E-07 0.882E+02 0.417E+00 0.768E-12 -.814E+01 -.615E-03 0.767E-08 -.119E-03 -.133E+02 0.104E-06 0.800E+02 0.137E+02 0.120E-07 -.882E+02 -.417E+00 -.768E-12 0.814E+01 0.615E-03 -.767E-08 0.119E-03 ----------------------------------------------------------------------------------------------- -.211E-09 -.183E-09 0.642E-10 -.488E-12 0.196E-12 -.554E-12 -.134E-13 0.178E-14 -.160E-13 0.174E-10 0.272E-10 -.163E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44299 -0.00000 3.87475 0.004916 0.000000 -0.002454 5.52969 -0.00000 5.47690 -0.004916 -0.000000 0.002454 2.92169 -0.00000 8.85162 0.003605 -0.000000 0.004472 16.05098 -0.00000 0.50003 -0.003605 0.000000 -0.004472 23.00765 4.92291 7.78843 0.001658 0.002319 0.000373 15.86370 4.92291 1.34101 -0.001658 0.002319 -0.000373 5.91436 3.07903 1.45212 -0.001658 -0.002319 -0.000373 13.05831 3.07903 7.89953 0.001658 -0.002319 0.000373 9.48634 -0.00000 4.67582 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.51167 4.00097 4.73138 0.000000 0.000000 0.000000 14.46100 4.00097 4.62027 0.000000 0.000000 0.000000 19.70291 4.01127 2.14457 0.005788 0.005960 -0.004685 19.16844 4.01127 6.98487 -0.005788 0.005960 0.004685 9.21910 3.99067 7.09598 -0.005788 -0.005960 0.004685 9.75357 3.99067 2.25567 0.005788 -0.005960 -0.004685 21.33420 5.26331 4.70932 0.002482 -0.004061 0.007903 17.53714 5.26331 4.42012 -0.002482 -0.004061 -0.007903 7.58781 2.73863 4.53122 -0.002482 0.004061 -0.007903 11.38486 2.73863 4.82043 0.002482 0.004061 0.007903 17.04400 2.75022 9.26341 -0.002256 -0.000215 0.000859 21.82734 2.75022 -0.13397 0.002256 -0.000215 -0.000859 11.87801 5.25172 -0.02287 0.002256 0.000215 -0.000859 7.09467 5.25172 9.37452 -0.002256 0.000215 0.000859 3.91303 -0.00000 2.53887 0.000239 -0.000000 0.005837 15.05965 -0.00000 6.81277 -0.000239 0.000000 -0.005837 2.23072 -0.00000 5.74693 0.011800 -0.000000 0.013824 16.74196 -0.00000 3.60472 -0.011800 0.000000 -0.013824 23.43670 6.20964 1.02595 -0.000729 -0.001300 -0.002159 15.43465 6.20964 8.10349 0.000729 -0.001300 0.002159 5.48531 1.79230 8.21460 0.000729 0.001300 0.002159 13.48736 1.79230 1.13705 -0.000729 0.001300 -0.002159 20.44110 3.86448 8.56997 -0.005667 -0.006424 -0.001433 18.43025 3.86448 0.55947 0.005667 -0.006424 0.001433 8.48091 4.13746 0.67058 0.005667 0.006424 0.001433 10.49176 4.13746 8.68107 -0.005667 0.006424 -0.001433 20.93090 4.15497 3.81635 -0.005964 0.001165 0.003582 17.94044 4.15497 5.31309 0.005964 0.001165 -0.003582 7.99111 3.84697 5.42420 0.005964 -0.001165 -0.003582 10.98157 3.84697 3.92745 -0.005964 -0.001165 0.003582 20.74919 5.07943 6.05193 -0.006868 -0.004114 -0.000150 18.12215 5.07943 3.07751 0.006868 -0.004114 0.000150 8.17282 2.92251 3.18861 0.006868 0.004114 0.000150 10.79986 2.92251 6.16304 -0.006868 0.004114 -0.000150 20.89253 6.57563 4.11736 -0.015848 0.005083 -0.002559 17.97881 6.57563 5.01208 0.015848 0.005083 0.002559 8.02948 1.42631 5.12318 0.015848 -0.005083 0.002559 10.94320 1.42631 4.22847 -0.015848 -0.005083 -0.002559 20.37935 1.45119 8.86242 -0.002128 0.004939 0.001631 18.49199 1.45119 0.26702 0.002128 0.004939 -0.001631 8.54266 6.55075 0.37813 0.002128 -0.004939 -0.001631 10.43002 6.55075 8.97352 -0.002128 -0.004939 0.001631 21.29264 2.95224 1.24354 -0.005124 -0.003742 -0.006627 17.57870 2.95224 7.88590 0.005124 -0.003742 0.006627 7.62937 5.04970 7.99700 0.005124 0.003742 0.006627 11.34331 5.04970 1.35465 -0.005124 0.003742 -0.006627 22.82052 5.33534 4.81816 0.018323 -0.003465 -0.000260 16.05083 5.33534 4.31128 -0.018323 -0.003465 0.000260 6.10149 2.66660 4.42238 -0.018323 0.003465 0.000260 12.87118 2.66660 4.92927 0.018323 0.003465 -0.000260 3.39816 2.68752 0.10560 0.009973 0.001405 0.001894 15.57452 2.68752 9.24605 -0.009973 0.001405 -0.001894 25.52385 5.31442 9.13494 -0.009973 -0.001405 -0.001894 13.34749 5.31442 -0.00550 0.009973 -0.001405 0.001894 0.76444 -0.00000 1.92954 -0.018125 0.000000 -0.028430 18.20823 -0.00000 7.42211 0.018125 -0.000000 0.028430 10.01399 -0.00000 6.63793 -0.001891 0.000000 -0.005953 8.95868 -0.00000 2.71372 0.001891 -0.000000 0.005953 3.63921 2.72363 6.10100 -0.009800 -0.000500 0.012576 15.33346 2.72363 3.25065 0.009800 -0.000500 -0.012576 25.28280 5.27830 3.13954 0.009800 0.000500 -0.012576 13.58855 5.27830 5.98990 -0.009800 0.000500 0.012576 20.43422 5.83271 1.47490 -0.000796 -0.012632 0.001510 18.43712 5.83271 7.65454 0.000796 -0.012632 -0.001510 8.48779 2.16923 7.76565 0.000796 0.012632 -0.001510 10.48489 2.16923 1.58600 -0.000796 0.012632 0.001510 19.81576 2.18288 6.22341 0.020659 0.014488 -0.000608 19.05558 2.18288 2.90603 -0.020659 0.014488 0.000608 9.10625 5.81906 3.01714 -0.020659 -0.014488 0.000608 9.86642 5.81906 6.33451 0.020659 -0.014488 -0.000608 3.61145 3.00109 3.18150 0.001369 -0.000901 0.003592 15.36122 3.00109 6.17015 -0.001369 -0.000901 -0.003592 25.31056 5.00085 6.05905 -0.001369 0.000901 -0.003592 13.56079 5.00085 3.07039 0.001369 0.000901 0.003592 12.27826 -0.00000 7.93182 0.005777 0.000000 -0.006978 6.69442 -0.00000 1.41983 -0.005777 -0.000000 0.006978 1.73404 -0.00000 2.09440 0.004987 -0.000000 0.014116 17.23863 -0.00000 7.25725 -0.004987 0.000000 -0.014116 0.34190 -0.00000 2.80396 -0.018123 -0.000000 0.022414 18.63077 -0.00000 6.54769 0.018123 0.000000 -0.022414 10.92878 -0.00000 7.04085 -0.006105 0.000000 -0.002926 8.04390 -0.00000 2.31080 0.006105 -0.000000 0.002926 9.41666 -0.00000 7.40425 0.003619 0.000000 -0.000032 9.55602 -0.00000 1.94740 -0.003619 -0.000000 0.000032 4.24910 2.42446 6.84254 0.008715 0.000146 0.003027 14.72357 2.42446 2.50911 -0.008715 0.000146 -0.003027 24.67291 5.57748 2.39800 -0.008715 -0.000146 -0.003027 14.19844 5.57748 6.73144 0.008715 -0.000146 0.003027 3.10482 1.92257 5.86187 0.006050 -0.001390 0.007472 15.86786 1.92257 3.48978 -0.006050 -0.001390 -0.007472 25.81719 6.07937 3.37868 -0.006050 0.001390 -0.007472 13.05415 6.07937 5.75076 0.006050 0.001390 0.007472 21.31941 5.78332 1.03739 -0.003070 0.002856 0.005550 17.55194 5.78332 8.09204 0.003070 0.002856 -0.005550 7.60260 2.21862 8.20315 0.003070 -0.002856 -0.005550 11.37007 2.21862 1.14850 -0.003070 -0.002856 0.005550 20.62944 6.27195 2.33867 -0.005631 0.002929 0.002450 18.24190 6.27195 6.79077 0.005631 0.002929 -0.002450 8.29257 1.72999 6.90187 0.005631 -0.002929 -0.002450 10.68011 1.72999 2.44978 -0.005631 -0.002929 0.002450 20.48916 2.11005 5.52218 -0.005535 0.011734 -0.010955 18.38218 2.11005 3.60726 0.005535 0.011734 0.010955 8.43285 5.89189 3.71836 0.005535 -0.011734 0.010955 10.53983 5.89189 5.63329 -0.005535 -0.011734 -0.010955 20.16685 1.69575 7.00746 0.001071 -0.012909 -0.006148 18.70449 1.69575 2.12198 -0.001071 -0.012909 0.006148 8.75516 6.30619 2.23308 -0.001071 0.012909 0.006148 10.21751 6.30619 7.11857 0.001071 0.012909 -0.006148 3.69105 2.01897 3.09396 0.000165 -0.006132 0.003297 15.28163 2.01897 6.25769 -0.000165 -0.006132 -0.003297 25.23096 5.98297 6.14659 -0.000165 0.006132 -0.003297 13.64038 5.98297 2.98285 0.000165 0.006132 0.003297 22.67066 3.21762 2.48770 -0.000194 -0.005428 0.003982 16.20069 3.21762 6.64174 0.000194 -0.005428 -0.003982 6.25135 4.78432 6.75284 0.000194 0.005428 -0.003982 12.72132 4.78432 2.59881 -0.000194 0.005428 0.003982 13.22537 -0.00000 7.63512 0.003297 0.000000 -0.004429 5.74730 -0.00000 1.71653 -0.003297 -0.000000 0.004429 12.25505 -0.00000 8.91246 0.002949 0.000000 -0.002833 6.71762 -0.00000 0.43919 -0.002949 -0.000000 0.002833 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7288196232 eV energy without entropy= -689.7288196232 energy(sigma->0) = -689.72881962 d Force = 0.5946747E-03[ 0.397E-03, 0.793E-03] d Energy = 0.5605081E-03 0.342E-04 d Force = 0.2513550E+00[ 0.251E+00, 0.251E+00] d Ewald = 0.5429725E+00-0.292E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.1832519E-02 (-0.6459181E-01) number of electron 560.0000022 magnetization augmentation part 35.0883507 magnetization free energy = -0.677337999592E+03 energy without entropy= -0.677337999592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1070188E-02 (-0.1418568E-02) number of electron 560.0000022 magnetization augmentation part 35.0915027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9793 0.9793 free energy = -0.677339069779E+03 energy without entropy= -0.677339069779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1316430E-03 (-0.3801260E-04) number of electron 560.0000022 magnetization augmentation part 35.0929243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 1.0654 1.8522 free energy = -0.677338938136E+03 energy without entropy= -0.677338938136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4416190E-04 (-0.2349915E-04) number of electron 560.0000022 magnetization augmentation part 35.0927986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 2.2186 0.9803 0.9803 free energy = -0.677338893975E+03 energy without entropy= -0.677338893975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1508844E-05 (-0.4296985E-05) number of electron 560.0000022 magnetization augmentation part 35.0927986 magnetization free energy = -0.677338892466E+03 energy without entropy= -0.677338892466E+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 -35.4926 2 -35.4926 3 -35.1295 4 -35.1295 5 -35.0377 6 -35.0377 7 -35.0377 8 -35.0377 9 -39.0978 10 -39.1569 11 -39.0260 12 -39.0260 13 -39.0405 14 -39.0405 15 -39.0405 16 -39.0405 17 -95.1261 18 -95.1261 19 -95.1261 20 -95.1261 21 -94.8503 22 -94.8503 23 -94.8503 24 -94.8503 25 -93.8617 26 -93.8617 27 -93.3342 28 -93.3342 29 -93.2215 30 -93.2215 31 -93.2215 32 -93.2215 33 -74.4240 34 -74.4240 35 -74.4240 36 -74.4240 37 -74.6255 38 -74.6255 39 -74.6255 40 -74.6255 41 -74.6150 42 -74.6150 43 -74.6150 44 -74.6150 45 -74.8068 46 -74.8068 47 -74.8068 48 -74.8068 49 -74.5890 50 -74.5890 51 -74.5890 52 -74.5890 53 -74.5169 54 -74.5169 55 -74.5169 56 -74.5169 57 -74.6940 58 -74.6939 59 -74.6940 60 -74.6939 61 -74.1675 62 -74.1675 63 -74.1675 64 -74.1675 65 -75.1654 66 -75.1654 67 -74.8462 68 -74.8462 69 -75.0882 70 -75.0881 71 -75.0882 72 -75.0881 73 -74.8594 74 -74.8594 75 -74.8594 76 -74.8594 77 -75.2825 78 -75.2825 79 -75.2825 80 -75.2825 81 -75.1169 82 -75.1169 83 -75.1169 84 -75.1169 85 -75.0472 86 -75.0472 87 -38.6785 88 -38.6785 89 -39.0668 90 -39.0668 91 -37.9979 92 -37.9979 93 -38.9303 94 -38.9303 95 -38.2430 96 -38.2430 97 -38.2430 98 -38.2430 99 -38.5571 100 -38.5571 101 -38.5571 102 -38.5571 103 -38.2665 104 -38.2664 105 -38.2665 106 -38.2664 107 -38.4916 108 -38.4916 109 -38.4916 110 -38.4916 111 -39.0377 112 -39.0377 113 -39.0377 114 -39.0377 115 -38.7320 116 -38.7320 117 -38.7320 118 -38.7320 119 -38.6121 120 -38.6121 121 -38.6121 122 -38.6121 123 -38.4649 124 -38.4649 125 -38.4649 126 -38.4649 127 -38.5534 128 -38.5534 129 -38.7204 130 -38.7204 E-fermi : -0.2213 XC(G=0): -8.5486 alpha+bet : -7.7376 Fermi energy: -0.2212792657 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2099 2.00000 2 -28.2099 2.00000 3 -27.8640 2.00000 4 -27.8639 2.00000 5 -27.7674 2.00000 6 -27.7674 2.00000 7 -27.7613 2.00000 8 -27.7612 2.00000 9 -23.5577 2.00000 10 -23.5486 2.00000 11 -23.4928 2.00000 12 -23.4896 2.00000 13 -23.2648 2.00000 14 -23.2592 2.00000 15 -23.2041 2.00000 16 -23.1996 2.00000 17 -20.0577 2.00000 18 -20.0337 2.00000 19 -19.9931 2.00000 20 -19.9724 2.00000 21 -19.9147 2.00000 22 -19.8904 2.00000 23 -19.8857 2.00000 24 -19.8851 2.00000 25 -19.8067 2.00000 26 -19.7933 2.00000 27 -19.7925 2.00000 28 -19.7870 2.00000 29 -19.7007 2.00000 30 -19.6970 2.00000 31 -19.6801 2.00000 32 -19.6766 2.00000 33 -19.6668 2.00000 34 -19.6458 2.00000 35 -19.6458 2.00000 36 -19.6376 2.00000 37 -19.4104 2.00000 38 -19.3680 2.00000 39 -19.3521 2.00000 40 -19.3466 2.00000 41 -19.3209 2.00000 42 -19.3202 2.00000 43 -19.3007 2.00000 44 -19.2963 2.00000 45 -19.2812 2.00000 46 -19.2777 2.00000 47 -19.2174 2.00000 48 -19.2133 2.00000 49 -19.1937 2.00000 50 -19.1513 2.00000 51 -19.1061 2.00000 52 -19.0942 2.00000 53 -19.0913 2.00000 54 -19.0717 2.00000 55 -19.0331 2.00000 56 -19.0307 2.00000 57 -19.0225 2.00000 58 -19.0059 2.00000 59 -18.9568 2.00000 60 -18.9332 2.00000 61 -18.8975 2.00000 62 -18.8712 2.00000 63 -13.5175 2.00000 64 -13.5161 2.00000 65 -12.9766 2.00000 66 -12.9707 2.00000 67 -12.9141 2.00000 68 -12.9114 2.00000 69 -12.8389 2.00000 70 -12.8356 2.00000 71 -11.7138 2.00000 72 -11.7138 2.00000 73 -11.7108 2.00000 74 -11.7090 2.00000 75 -11.6842 2.00000 76 -11.6840 2.00000 77 -11.3981 2.00000 78 -11.3942 2.00000 79 -11.3690 2.00000 80 -11.3648 2.00000 81 -11.3607 2.00000 82 -11.3591 2.00000 83 -11.3407 2.00000 84 -11.3356 2.00000 85 -11.3122 2.00000 86 -11.3083 2.00000 87 -11.2834 2.00000 88 -11.2794 2.00000 89 -11.2570 2.00000 90 -11.2533 2.00000 91 -11.2522 2.00000 92 -11.2521 2.00000 93 -11.2408 2.00000 94 -11.2392 2.00000 95 -9.5945 2.00000 96 -9.4238 2.00000 97 -9.3915 2.00000 98 -9.2389 2.00000 99 -9.2212 2.00000 100 -9.0006 2.00000 101 -8.9926 2.00000 102 -8.8411 2.00000 103 -8.0991 2.00000 104 -7.9704 2.00000 105 -7.8921 2.00000 106 -7.8422 2.00000 107 -7.8301 2.00000 108 -7.8097 2.00000 109 -7.7645 2.00000 110 -7.7507 2.00000 111 -7.7278 2.00000 112 -7.6385 2.00000 113 -7.6344 2.00000 114 -7.6166 2.00000 115 -7.5715 2.00000 116 -7.5508 2.00000 117 -7.5410 2.00000 118 -7.5069 2.00000 119 -7.4700 2.00000 120 -7.4616 2.00000 121 -7.4035 2.00000 122 -7.3237 2.00000 123 -7.3206 2.00000 124 -7.1989 2.00000 125 -7.1314 2.00000 126 -7.1132 2.00000 127 -7.0911 2.00000 128 -7.0177 2.00000 129 -6.9145 2.00000 130 -6.8812 2.00000 131 -6.7800 2.00000 132 -6.7703 2.00000 133 -6.7387 2.00000 134 -6.7203 2.00000 135 -6.6798 2.00000 136 -6.6322 2.00000 137 -6.5280 2.00000 138 -6.5141 2.00000 139 -6.5052 2.00000 140 -6.3910 2.00000 141 -6.3764 2.00000 142 -6.3662 2.00000 143 -6.2423 2.00000 144 -6.2344 2.00000 145 -6.0865 2.00000 146 -6.0846 2.00000 147 -5.8927 2.00000 148 -5.8537 2.00000 149 -5.4922 2.00000 150 -5.4553 2.00000 151 -5.3131 2.00000 152 -5.2916 2.00000 153 -5.0866 2.00000 154 -5.0286 2.00000 155 -5.0228 2.00000 156 -4.9712 2.00000 157 -4.9576 2.00000 158 -4.8061 2.00000 159 -4.6927 2.00000 160 -4.6762 2.00000 161 -4.6754 2.00000 162 -4.5812 2.00000 163 -4.5497 2.00000 164 -4.5071 2.00000 165 -4.4797 2.00000 166 -4.4456 2.00000 167 -4.2957 2.00000 168 -4.2818 2.00000 169 -3.9297 2.00000 170 -3.8529 2.00000 171 -3.8294 2.00000 172 -3.7874 2.00000 173 -3.7562 2.00000 174 -3.7309 2.00000 175 -3.6531 2.00000 176 -3.6203 2.00000 177 -3.6030 2.00000 178 -3.5820 2.00000 179 -3.5429 2.00000 180 -3.4902 2.00000 181 -3.4021 2.00000 182 -3.3943 2.00000 183 -3.3915 2.00000 184 -3.3752 2.00000 185 -3.3290 2.00000 186 -3.3190 2.00000 187 -3.2945 2.00000 188 -3.2584 2.00000 189 -3.2577 2.00000 190 -3.2360 2.00000 191 -3.1779 2.00000 192 -3.1286 2.00000 193 -3.1073 2.00000 194 -3.0841 2.00000 195 -3.0532 2.00000 196 -2.9817 2.00000 197 -2.9734 2.00000 198 -2.9590 2.00000 199 -2.9489 2.00000 200 -2.8915 2.00000 201 -2.8787 2.00000 202 -2.8015 2.00000 203 -2.7410 2.00000 204 -2.7315 2.00000 205 -2.7215 2.00000 206 -2.6911 2.00000 207 -2.6730 2.00000 208 -2.6569 2.00000 209 -2.5431 2.00000 210 -2.5266 2.00000 211 -2.4290 2.00000 212 -2.3981 2.00000 213 -2.3899 2.00000 214 -2.3824 2.00000 215 -2.3131 2.00000 216 -2.3103 2.00000 217 -2.2955 2.00000 218 -2.2423 2.00000 219 -2.2134 2.00000 220 -2.1426 2.00000 221 -2.0823 2.00000 222 -2.0810 2.00000 223 -2.0592 2.00000 224 -1.9301 2.00000 225 -1.9268 2.00000 226 -1.9187 2.00000 227 -1.9064 2.00000 228 -1.8806 2.00000 229 -1.6844 2.00000 230 -1.6800 2.00000 231 -1.6637 2.00000 232 -1.6562 2.00000 233 -1.6208 2.00000 234 -1.6159 2.00000 235 -1.5331 2.00000 236 -1.5059 2.00000 237 -1.4213 2.00000 238 -1.4213 2.00000 239 -1.3989 2.00000 240 -1.3437 2.00000 241 -1.3150 2.00000 242 -1.3070 2.00000 243 -1.3064 2.00000 244 -1.3013 2.00000 245 -1.2689 2.00000 246 -1.2249 2.00000 247 -1.2225 2.00000 248 -1.1967 2.00000 249 -1.1957 2.00000 250 -1.1721 2.00000 251 -1.1438 2.00000 252 -1.1093 2.00000 253 -1.1046 2.00000 254 -1.0795 2.00000 255 -1.0744 2.00000 256 -1.0622 2.00000 257 -1.0390 2.00000 258 -1.0295 2.00000 259 -1.0260 2.00000 260 -1.0070 2.00000 261 -0.9896 2.00000 262 -0.9836 2.00000 263 -0.9744 2.00000 264 -0.9723 2.00000 265 -0.9673 2.00000 266 -0.9558 2.00000 267 -0.9029 2.00000 268 -0.8882 2.00000 269 -0.8701 2.00000 270 -0.8514 2.00000 271 -0.8045 2.00000 272 -0.8040 2.00000 273 -0.8006 2.00000 274 -0.7733 2.00000 275 -0.7010 2.00000 276 -0.7000 2.00000 277 -0.6991 2.00000 278 -0.6897 2.00000 279 -0.4880 2.00000 280 -0.4775 2.00000 281 4.4820 0.00000 282 5.6250 0.00000 283 5.7970 0.00000 284 6.1150 0.00000 285 6.2233 0.00000 286 6.3840 0.00000 287 6.4600 0.00000 288 6.5026 0.00000 289 6.6444 0.00000 290 6.7563 0.00000 291 6.8391 0.00000 292 6.9315 0.00000 293 6.9862 0.00000 294 7.0280 0.00000 295 7.1670 0.00000 296 7.1705 0.00000 297 7.1738 0.00000 298 7.2747 0.00000 299 7.3844 0.00000 300 7.4781 0.00000 301 7.5079 0.00000 302 7.5209 0.00000 303 7.5853 0.00000 304 7.6005 0.00000 305 7.6028 0.00000 306 7.6137 0.00000 307 7.6387 0.00000 308 7.7411 0.00000 309 7.7571 0.00000 310 7.8082 0.00000 311 7.8365 0.00000 312 7.8373 0.00000 313 7.8710 0.00000 314 7.9582 0.00000 315 7.9630 0.00000 316 7.9631 0.00000 317 7.9995 0.00000 318 8.0105 0.00000 319 8.0281 0.00000 320 8.0758 0.00000 321 8.0947 0.00000 322 8.1137 0.00000 323 8.1612 0.00000 324 8.2352 0.00000 325 8.2715 0.00000 326 8.2752 0.00000 327 8.2844 0.00000 328 8.3179 0.00000 329 8.3862 0.00000 330 8.4299 0.00000 331 8.4645 0.00000 332 8.5115 0.00000 333 8.5278 0.00000 334 8.5329 0.00000 335 8.5375 0.00000 336 8.5762 0.00000 337 8.6116 0.00000 338 8.6237 0.00000 339 8.7122 0.00000 340 8.7276 0.00000 341 8.7454 0.00000 342 8.7536 0.00000 343 8.7902 0.00000 344 8.8110 0.00000 345 8.8119 0.00000 346 8.8683 0.00000 347 8.9028 0.00000 348 8.9446 0.00000 349 8.9632 0.00000 350 9.0324 0.00000 351 9.0556 0.00000 352 9.0643 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2099 2.00000 2 -28.2099 2.00000 3 -27.8639 2.00000 4 -27.8639 2.00000 5 -27.7674 2.00000 6 -27.7674 2.00000 7 -27.7613 2.00000 8 -27.7613 2.00000 9 -23.5569 2.00000 10 -23.5494 2.00000 11 -23.4936 2.00000 12 -23.4888 2.00000 13 -23.2652 2.00000 14 -23.2588 2.00000 15 -23.2036 2.00000 16 -23.2001 2.00000 17 -20.0576 2.00000 18 -20.0330 2.00000 19 -19.9934 2.00000 20 -19.9739 2.00000 21 -19.9112 2.00000 22 -19.8900 2.00000 23 -19.8876 2.00000 24 -19.8853 2.00000 25 -19.8079 2.00000 26 -19.7945 2.00000 27 -19.7915 2.00000 28 -19.7871 2.00000 29 -19.6992 2.00000 30 -19.6983 2.00000 31 -19.6836 2.00000 32 -19.6731 2.00000 33 -19.6652 2.00000 34 -19.6498 2.00000 35 -19.6417 2.00000 36 -19.6386 2.00000 37 -19.4080 2.00000 38 -19.3703 2.00000 39 -19.3523 2.00000 40 -19.3484 2.00000 41 -19.3255 2.00000 42 -19.3157 2.00000 43 -19.2994 2.00000 44 -19.2981 2.00000 45 -19.2812 2.00000 46 -19.2752 2.00000 47 -19.2242 2.00000 48 -19.2096 2.00000 49 -19.1852 2.00000 50 -19.1573 2.00000 51 -19.1051 2.00000 52 -19.0945 2.00000 53 -19.0908 2.00000 54 -19.0724 2.00000 55 -19.0329 2.00000 56 -19.0309 2.00000 57 -19.0230 2.00000 58 -19.0053 2.00000 59 -18.9568 2.00000 60 -18.9331 2.00000 61 -18.8975 2.00000 62 -18.8714 2.00000 63 -13.5168 2.00000 64 -13.5168 2.00000 65 -12.9740 2.00000 66 -12.9735 2.00000 67 -12.9129 2.00000 68 -12.9125 2.00000 69 -12.8373 2.00000 70 -12.8369 2.00000 71 -11.7141 2.00000 72 -11.7137 2.00000 73 -11.7102 2.00000 74 -11.7095 2.00000 75 -11.6841 2.00000 76 -11.6840 2.00000 77 -11.3964 2.00000 78 -11.3963 2.00000 79 -11.3687 2.00000 80 -11.3684 2.00000 81 -11.3579 2.00000 82 -11.3577 2.00000 83 -11.3389 2.00000 84 -11.3388 2.00000 85 -11.3100 2.00000 86 -11.3100 2.00000 87 -11.2813 2.00000 88 -11.2813 2.00000 89 -11.2556 2.00000 90 -11.2553 2.00000 91 -11.2522 2.00000 92 -11.2520 2.00000 93 -11.2400 2.00000 94 -11.2399 2.00000 95 -9.5823 2.00000 96 -9.4567 2.00000 97 -9.3760 2.00000 98 -9.2581 2.00000 99 -9.1718 2.00000 100 -9.0548 2.00000 101 -8.9577 2.00000 102 -8.8488 2.00000 103 -8.0900 2.00000 104 -7.9718 2.00000 105 -7.9298 2.00000 106 -7.8298 2.00000 107 -7.8143 2.00000 108 -7.8039 2.00000 109 -7.7617 2.00000 110 -7.7611 2.00000 111 -7.6973 2.00000 112 -7.6955 2.00000 113 -7.5915 2.00000 114 -7.5854 2.00000 115 -7.5712 2.00000 116 -7.5688 2.00000 117 -7.5334 2.00000 118 -7.5285 2.00000 119 -7.4703 2.00000 120 -7.4615 2.00000 121 -7.3911 2.00000 122 -7.3393 2.00000 123 -7.2803 2.00000 124 -7.2139 2.00000 125 -7.1578 2.00000 126 -7.1244 2.00000 127 -7.0944 2.00000 128 -7.0778 2.00000 129 -6.8597 2.00000 130 -6.8521 2.00000 131 -6.8125 2.00000 132 -6.7696 2.00000 133 -6.7285 2.00000 134 -6.6821 2.00000 135 -6.6795 2.00000 136 -6.6311 2.00000 137 -6.5660 2.00000 138 -6.5314 2.00000 139 -6.4839 2.00000 140 -6.3938 2.00000 141 -6.3772 2.00000 142 -6.3663 2.00000 143 -6.2382 2.00000 144 -6.2360 2.00000 145 -6.0931 2.00000 146 -6.0760 2.00000 147 -5.8846 2.00000 148 -5.8623 2.00000 149 -5.4802 2.00000 150 -5.4634 2.00000 151 -5.3327 2.00000 152 -5.2881 2.00000 153 -5.0641 2.00000 154 -5.0498 2.00000 155 -5.0203 2.00000 156 -4.9687 2.00000 157 -4.8938 2.00000 158 -4.8638 2.00000 159 -4.6996 2.00000 160 -4.6916 2.00000 161 -4.6090 2.00000 162 -4.5867 2.00000 163 -4.5460 2.00000 164 -4.5334 2.00000 165 -4.4760 2.00000 166 -4.4655 2.00000 167 -4.3033 2.00000 168 -4.2786 2.00000 169 -3.9400 2.00000 170 -3.8680 2.00000 171 -3.8083 2.00000 172 -3.7856 2.00000 173 -3.7530 2.00000 174 -3.7220 2.00000 175 -3.6742 2.00000 176 -3.6475 2.00000 177 -3.5848 2.00000 178 -3.5744 2.00000 179 -3.5403 2.00000 180 -3.5124 2.00000 181 -3.3994 2.00000 182 -3.3946 2.00000 183 -3.3746 2.00000 184 -3.3594 2.00000 185 -3.3162 2.00000 186 -3.3105 2.00000 187 -3.2961 2.00000 188 -3.2889 2.00000 189 -3.2502 2.00000 190 -3.2299 2.00000 191 -3.1862 2.00000 192 -3.1077 2.00000 193 -3.1011 2.00000 194 -3.0723 2.00000 195 -3.0513 2.00000 196 -3.0245 2.00000 197 -3.0133 2.00000 198 -2.9670 2.00000 199 -2.9283 2.00000 200 -2.8715 2.00000 201 -2.8369 2.00000 202 -2.8244 2.00000 203 -2.7289 2.00000 204 -2.7282 2.00000 205 -2.7098 2.00000 206 -2.6966 2.00000 207 -2.6755 2.00000 208 -2.6606 2.00000 209 -2.5533 2.00000 210 -2.5194 2.00000 211 -2.4213 2.00000 212 -2.4185 2.00000 213 -2.3674 2.00000 214 -2.3624 2.00000 215 -2.3214 2.00000 216 -2.3097 2.00000 217 -2.3002 2.00000 218 -2.2686 2.00000 219 -2.2281 2.00000 220 -2.1205 2.00000 221 -2.1005 2.00000 222 -2.0675 2.00000 223 -2.0484 2.00000 224 -1.9357 2.00000 225 -1.9320 2.00000 226 -1.9218 2.00000 227 -1.9035 2.00000 228 -1.8912 2.00000 229 -1.6833 2.00000 230 -1.6806 2.00000 231 -1.6539 2.00000 232 -1.6463 2.00000 233 -1.6355 2.00000 234 -1.5864 2.00000 235 -1.5256 2.00000 236 -1.5237 2.00000 237 -1.4372 2.00000 238 -1.4177 2.00000 239 -1.3975 2.00000 240 -1.3383 2.00000 241 -1.3352 2.00000 242 -1.3109 2.00000 243 -1.2899 2.00000 244 -1.2825 2.00000 245 -1.2659 2.00000 246 -1.2365 2.00000 247 -1.2272 2.00000 248 -1.2216 2.00000 249 -1.1835 2.00000 250 -1.1526 2.00000 251 -1.1461 2.00000 252 -1.1185 2.00000 253 -1.1136 2.00000 254 -1.1046 2.00000 255 -1.0667 2.00000 256 -1.0641 2.00000 257 -1.0562 2.00000 258 -1.0236 2.00000 259 -1.0127 2.00000 260 -0.9978 2.00000 261 -0.9976 2.00000 262 -0.9767 2.00000 263 -0.9651 2.00000 264 -0.9612 2.00000 265 -0.9419 2.00000 266 -0.9251 2.00000 267 -0.9204 2.00000 268 -0.9063 2.00000 269 -0.8764 2.00000 270 -0.8599 2.00000 271 -0.8392 2.00000 272 -0.8048 2.00000 273 -0.8028 2.00000 274 -0.7683 2.00000 275 -0.7158 2.00000 276 -0.7058 2.00000 277 -0.6939 2.00000 278 -0.6481 2.00000 279 -0.4969 2.00000 280 -0.4861 2.00000 281 4.8394 0.00000 282 4.9905 0.00000 283 5.9090 0.00000 284 5.9897 0.00000 285 6.2670 0.00000 286 6.4524 0.00000 287 6.4650 0.00000 288 6.5444 0.00000 289 6.7038 0.00000 290 6.8092 0.00000 291 6.9470 0.00000 292 7.0248 0.00000 293 7.0789 0.00000 294 7.0900 0.00000 295 7.0993 0.00000 296 7.2090 0.00000 297 7.2365 0.00000 298 7.3436 0.00000 299 7.3631 0.00000 300 7.3723 0.00000 301 7.4375 0.00000 302 7.4497 0.00000 303 7.5437 0.00000 304 7.5938 0.00000 305 7.6202 0.00000 306 7.6651 0.00000 307 7.6976 0.00000 308 7.7030 0.00000 309 7.7173 0.00000 310 7.7713 0.00000 311 7.7813 0.00000 312 7.8231 0.00000 313 7.8567 0.00000 314 7.8711 0.00000 315 7.9079 0.00000 316 7.9469 0.00000 317 7.9675 0.00000 318 8.0229 0.00000 319 8.0452 0.00000 320 8.0808 0.00000 321 8.1102 0.00000 322 8.1693 0.00000 323 8.1700 0.00000 324 8.2164 0.00000 325 8.2745 0.00000 326 8.2828 0.00000 327 8.3133 0.00000 328 8.3144 0.00000 329 8.3854 0.00000 330 8.3867 0.00000 331 8.3912 0.00000 332 8.4449 0.00000 333 8.4811 0.00000 334 8.5151 0.00000 335 8.5782 0.00000 336 8.6040 0.00000 337 8.6118 0.00000 338 8.6521 0.00000 339 8.7021 0.00000 340 8.7430 0.00000 341 8.7657 0.00000 342 8.7673 0.00000 343 8.7917 0.00000 344 8.8097 0.00000 345 8.8235 0.00000 346 8.8658 0.00000 347 8.9359 0.00000 348 8.9781 0.00000 349 8.9787 0.00000 350 9.0096 0.00000 351 9.0204 0.00000 352 9.0672 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2099 2.00000 2 -28.2099 2.00000 3 -27.8640 2.00000 4 -27.8639 2.00000 5 -27.7674 2.00000 6 -27.7674 2.00000 7 -27.7613 2.00000 8 -27.7612 2.00000 9 -23.5562 2.00000 10 -23.5501 2.00000 11 -23.4944 2.00000 12 -23.4880 2.00000 13 -23.2657 2.00000 14 -23.2584 2.00000 15 -23.2032 2.00000 16 -23.2005 2.00000 17 -20.0579 2.00000 18 -20.0334 2.00000 19 -19.9929 2.00000 20 -19.9726 2.00000 21 -19.9077 2.00000 22 -19.8903 2.00000 23 -19.8890 2.00000 24 -19.8885 2.00000 25 -19.8098 2.00000 26 -19.7940 2.00000 27 -19.7908 2.00000 28 -19.7869 2.00000 29 -19.6996 2.00000 30 -19.6972 2.00000 31 -19.6859 2.00000 32 -19.6684 2.00000 33 -19.6656 2.00000 34 -19.6534 2.00000 35 -19.6416 2.00000 36 -19.6369 2.00000 37 -19.4053 2.00000 38 -19.3723 2.00000 39 -19.3525 2.00000 40 -19.3499 2.00000 41 -19.3306 2.00000 42 -19.3110 2.00000 43 -19.3017 2.00000 44 -19.2958 2.00000 45 -19.2815 2.00000 46 -19.2735 2.00000 47 -19.2300 2.00000 48 -19.2013 2.00000 49 -19.1807 2.00000 50 -19.1643 2.00000 51 -19.1062 2.00000 52 -19.0947 2.00000 53 -19.0901 2.00000 54 -19.0720 2.00000 55 -19.0327 2.00000 56 -19.0311 2.00000 57 -19.0236 2.00000 58 -19.0044 2.00000 59 -18.9568 2.00000 60 -18.9330 2.00000 61 -18.8975 2.00000 62 -18.8715 2.00000 63 -13.5174 2.00000 64 -13.5162 2.00000 65 -12.9764 2.00000 66 -12.9712 2.00000 67 -12.9136 2.00000 68 -12.9116 2.00000 69 -12.8391 2.00000 70 -12.8352 2.00000 71 -11.7143 2.00000 72 -11.7135 2.00000 73 -11.7101 2.00000 74 -11.7096 2.00000 75 -11.6842 2.00000 76 -11.6839 2.00000 77 -11.3979 2.00000 78 -11.3944 2.00000 79 -11.3687 2.00000 80 -11.3655 2.00000 81 -11.3613 2.00000 82 -11.3586 2.00000 83 -11.3413 2.00000 84 -11.3351 2.00000 85 -11.3118 2.00000 86 -11.3092 2.00000 87 -11.2836 2.00000 88 -11.2791 2.00000 89 -11.2574 2.00000 90 -11.2528 2.00000 91 -11.2528 2.00000 92 -11.2518 2.00000 93 -11.2408 2.00000 94 -11.2392 2.00000 95 -9.5946 2.00000 96 -9.4177 2.00000 97 -9.3825 2.00000 98 -9.2363 2.00000 99 -9.2146 2.00000 100 -9.0348 2.00000 101 -9.0237 2.00000 102 -8.7964 2.00000 103 -8.0921 2.00000 104 -7.9781 2.00000 105 -7.9086 2.00000 106 -7.8561 2.00000 107 -7.8213 2.00000 108 -7.8017 2.00000 109 -7.7710 2.00000 110 -7.7613 2.00000 111 -7.7236 2.00000 112 -7.6192 2.00000 113 -7.6076 2.00000 114 -7.5999 2.00000 115 -7.5763 2.00000 116 -7.5571 2.00000 117 -7.5343 2.00000 118 -7.5157 2.00000 119 -7.4649 2.00000 120 -7.4450 2.00000 121 -7.3883 2.00000 122 -7.3681 2.00000 123 -7.3265 2.00000 124 -7.2185 2.00000 125 -7.1216 2.00000 126 -7.1155 2.00000 127 -7.0960 2.00000 128 -7.0278 2.00000 129 -6.9490 2.00000 130 -6.8899 2.00000 131 -6.7457 2.00000 132 -6.7422 2.00000 133 -6.7381 2.00000 134 -6.6915 2.00000 135 -6.6541 2.00000 136 -6.6497 2.00000 137 -6.5747 2.00000 138 -6.5398 2.00000 139 -6.4879 2.00000 140 -6.3857 2.00000 141 -6.3772 2.00000 142 -6.3593 2.00000 143 -6.2464 2.00000 144 -6.2308 2.00000 145 -6.1026 2.00000 146 -6.0644 2.00000 147 -5.8766 2.00000 148 -5.8711 2.00000 149 -5.5117 2.00000 150 -5.4130 2.00000 151 -5.3538 2.00000 152 -5.2847 2.00000 153 -5.0844 2.00000 154 -5.0548 2.00000 155 -4.9812 2.00000 156 -4.9744 2.00000 157 -4.9209 2.00000 158 -4.8180 2.00000 159 -4.7417 2.00000 160 -4.6854 2.00000 161 -4.6271 2.00000 162 -4.5624 2.00000 163 -4.5479 2.00000 164 -4.5071 2.00000 165 -4.4918 2.00000 166 -4.4763 2.00000 167 -4.3078 2.00000 168 -4.2762 2.00000 169 -3.9558 2.00000 170 -3.8453 2.00000 171 -3.8298 2.00000 172 -3.7843 2.00000 173 -3.7485 2.00000 174 -3.7394 2.00000 175 -3.6378 2.00000 176 -3.6251 2.00000 177 -3.6175 2.00000 178 -3.5553 2.00000 179 -3.5399 2.00000 180 -3.5276 2.00000 181 -3.4275 2.00000 182 -3.3940 2.00000 183 -3.3707 2.00000 184 -3.3594 2.00000 185 -3.3293 2.00000 186 -3.3017 2.00000 187 -3.2924 2.00000 188 -3.2776 2.00000 189 -3.2389 2.00000 190 -3.2287 2.00000 191 -3.1862 2.00000 192 -3.1400 2.00000 193 -3.1099 2.00000 194 -3.0699 2.00000 195 -3.0325 2.00000 196 -3.0120 2.00000 197 -2.9954 2.00000 198 -2.9540 2.00000 199 -2.9310 2.00000 200 -2.8684 2.00000 201 -2.8501 2.00000 202 -2.7985 2.00000 203 -2.7355 2.00000 204 -2.7287 2.00000 205 -2.7263 2.00000 206 -2.6953 2.00000 207 -2.6875 2.00000 208 -2.6466 2.00000 209 -2.5660 2.00000 210 -2.5111 2.00000 211 -2.4454 2.00000 212 -2.4039 2.00000 213 -2.3548 2.00000 214 -2.3531 2.00000 215 -2.3457 2.00000 216 -2.3092 2.00000 217 -2.3048 2.00000 218 -2.2280 2.00000 219 -2.2033 2.00000 220 -2.1597 2.00000 221 -2.0768 2.00000 222 -2.0755 2.00000 223 -2.0635 2.00000 224 -1.9421 2.00000 225 -1.9397 2.00000 226 -1.9273 2.00000 227 -1.9177 2.00000 228 -1.8819 2.00000 229 -1.6816 2.00000 230 -1.6722 2.00000 231 -1.6490 2.00000 232 -1.6480 2.00000 233 -1.6410 2.00000 234 -1.5848 2.00000 235 -1.5286 2.00000 236 -1.5175 2.00000 237 -1.4324 2.00000 238 -1.4124 2.00000 239 -1.4099 2.00000 240 -1.3647 2.00000 241 -1.3425 2.00000 242 -1.3037 2.00000 243 -1.2924 2.00000 244 -1.2908 2.00000 245 -1.2587 2.00000 246 -1.2526 2.00000 247 -1.2016 2.00000 248 -1.1929 2.00000 249 -1.1898 2.00000 250 -1.1553 2.00000 251 -1.1538 2.00000 252 -1.1193 2.00000 253 -1.1193 2.00000 254 -1.0967 2.00000 255 -1.0653 2.00000 256 -1.0474 2.00000 257 -1.0463 2.00000 258 -1.0367 2.00000 259 -1.0207 2.00000 260 -1.0148 2.00000 261 -1.0075 2.00000 262 -1.0002 2.00000 263 -0.9575 2.00000 264 -0.9496 2.00000 265 -0.9319 2.00000 266 -0.9262 2.00000 267 -0.9202 2.00000 268 -0.8908 2.00000 269 -0.8627 2.00000 270 -0.8487 2.00000 271 -0.8407 2.00000 272 -0.8317 2.00000 273 -0.8055 2.00000 274 -0.7692 2.00000 275 -0.7132 2.00000 276 -0.7117 2.00000 277 -0.6923 2.00000 278 -0.6547 2.00000 279 -0.4938 2.00000 280 -0.4796 2.00000 281 5.0345 0.00000 282 5.1873 0.00000 283 5.2655 0.00000 284 5.7970 0.00000 285 6.3884 0.00000 286 6.4374 0.00000 287 6.6550 0.00000 288 6.7283 0.00000 289 6.8212 0.00000 290 6.8867 0.00000 291 6.9208 0.00000 292 6.9546 0.00000 293 7.0807 0.00000 294 7.1674 0.00000 295 7.1811 0.00000 296 7.1912 0.00000 297 7.2233 0.00000 298 7.2545 0.00000 299 7.2965 0.00000 300 7.3426 0.00000 301 7.4068 0.00000 302 7.5445 0.00000 303 7.5575 0.00000 304 7.6071 0.00000 305 7.6365 0.00000 306 7.6736 0.00000 307 7.7138 0.00000 308 7.7256 0.00000 309 7.7318 0.00000 310 7.7390 0.00000 311 7.8145 0.00000 312 7.8223 0.00000 313 7.8335 0.00000 314 7.8849 0.00000 315 7.8880 0.00000 316 7.9319 0.00000 317 7.9462 0.00000 318 7.9591 0.00000 319 7.9651 0.00000 320 8.0590 0.00000 321 8.0846 0.00000 322 8.1239 0.00000 323 8.2154 0.00000 324 8.2553 0.00000 325 8.2587 0.00000 326 8.2935 0.00000 327 8.3006 0.00000 328 8.3098 0.00000 329 8.4029 0.00000 330 8.4450 0.00000 331 8.4497 0.00000 332 8.4921 0.00000 333 8.5122 0.00000 334 8.5482 0.00000 335 8.5504 0.00000 336 8.5672 0.00000 337 8.5972 0.00000 338 8.6124 0.00000 339 8.6601 0.00000 340 8.6652 0.00000 341 8.7057 0.00000 342 8.7116 0.00000 343 8.7464 0.00000 344 8.8420 0.00000 345 8.8509 0.00000 346 8.8558 0.00000 347 8.8759 0.00000 348 8.9158 0.00000 349 8.9437 0.00000 350 9.0109 0.00000 351 9.0218 0.00000 352 9.0361 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2099 2.00000 2 -28.2099 2.00000 3 -27.8640 2.00000 4 -27.8639 2.00000 5 -27.7674 2.00000 6 -27.7674 2.00000 7 -27.7613 2.00000 8 -27.7612 2.00000 9 -23.5574 2.00000 10 -23.5483 2.00000 11 -23.4927 2.00000 12 -23.4895 2.00000 13 -23.2651 2.00000 14 -23.2596 2.00000 15 -23.2043 2.00000 16 -23.1998 2.00000 17 -20.0641 2.00000 18 -20.0287 2.00000 19 -20.0094 2.00000 20 -19.9564 2.00000 21 -19.9097 2.00000 22 -19.8969 2.00000 23 -19.8836 2.00000 24 -19.8812 2.00000 25 -19.8071 2.00000 26 -19.7938 2.00000 27 -19.7896 2.00000 28 -19.7863 2.00000 29 -19.6999 2.00000 30 -19.6968 2.00000 31 -19.6882 2.00000 32 -19.6854 2.00000 33 -19.6647 2.00000 34 -19.6457 2.00000 35 -19.6408 2.00000 36 -19.6326 2.00000 37 -19.4054 2.00000 38 -19.3669 2.00000 39 -19.3535 2.00000 40 -19.3461 2.00000 41 -19.3212 2.00000 42 -19.3203 2.00000 43 -19.3013 2.00000 44 -19.2975 2.00000 45 -19.2801 2.00000 46 -19.2713 2.00000 47 -19.2186 2.00000 48 -19.2110 2.00000 49 -19.1969 2.00000 50 -19.1548 2.00000 51 -19.1039 2.00000 52 -19.0974 2.00000 53 -19.0925 2.00000 54 -19.0723 2.00000 55 -19.0342 2.00000 56 -19.0342 2.00000 57 -19.0227 2.00000 58 -19.0059 2.00000 59 -18.9562 2.00000 60 -18.9325 2.00000 61 -18.8976 2.00000 62 -18.8715 2.00000 63 -13.5194 2.00000 64 -13.5188 2.00000 65 -12.9782 2.00000 66 -12.9727 2.00000 67 -12.9061 2.00000 68 -12.9051 2.00000 69 -12.8394 2.00000 70 -12.8345 2.00000 71 -11.7148 2.00000 72 -11.7141 2.00000 73 -11.7109 2.00000 74 -11.7093 2.00000 75 -11.6865 2.00000 76 -11.6860 2.00000 77 -11.3984 2.00000 78 -11.3947 2.00000 79 -11.3697 2.00000 80 -11.3653 2.00000 81 -11.3604 2.00000 82 -11.3591 2.00000 83 -11.3420 2.00000 84 -11.3362 2.00000 85 -11.3121 2.00000 86 -11.3083 2.00000 87 -11.2837 2.00000 88 -11.2793 2.00000 89 -11.2562 2.00000 90 -11.2535 2.00000 91 -11.2533 2.00000 92 -11.2521 2.00000 93 -11.2411 2.00000 94 -11.2388 2.00000 95 -9.5487 2.00000 96 -9.3597 2.00000 97 -9.3451 2.00000 98 -9.2781 2.00000 99 -9.1687 2.00000 100 -9.0783 2.00000 101 -9.0599 2.00000 102 -8.9019 2.00000 103 -8.0564 2.00000 104 -8.0311 2.00000 105 -7.9724 2.00000 106 -7.8405 2.00000 107 -7.8317 2.00000 108 -7.8161 2.00000 109 -7.7517 2.00000 110 -7.7246 2.00000 111 -7.7069 2.00000 112 -7.6557 2.00000 113 -7.6208 2.00000 114 -7.6096 2.00000 115 -7.6047 2.00000 116 -7.5641 2.00000 117 -7.5168 2.00000 118 -7.4954 2.00000 119 -7.4520 2.00000 120 -7.4352 2.00000 121 -7.4269 2.00000 122 -7.3115 2.00000 123 -7.3079 2.00000 124 -7.2291 2.00000 125 -7.1871 2.00000 126 -7.0915 2.00000 127 -7.0247 2.00000 128 -7.0120 2.00000 129 -6.8714 2.00000 130 -6.8593 2.00000 131 -6.8224 2.00000 132 -6.7767 2.00000 133 -6.7010 2.00000 134 -6.6985 2.00000 135 -6.6747 2.00000 136 -6.6402 2.00000 137 -6.5204 2.00000 138 -6.4926 2.00000 139 -6.4700 2.00000 140 -6.4301 2.00000 141 -6.4181 2.00000 142 -6.3024 2.00000 143 -6.3012 2.00000 144 -6.2689 2.00000 145 -6.0894 2.00000 146 -6.0770 2.00000 147 -5.8875 2.00000 148 -5.8507 2.00000 149 -5.4986 2.00000 150 -5.4311 2.00000 151 -5.2932 2.00000 152 -5.2752 2.00000 153 -5.1162 2.00000 154 -5.0434 2.00000 155 -4.9967 2.00000 156 -4.9676 2.00000 157 -4.9510 2.00000 158 -4.8017 2.00000 159 -4.7008 2.00000 160 -4.6617 2.00000 161 -4.6495 2.00000 162 -4.6090 2.00000 163 -4.5879 2.00000 164 -4.5000 2.00000 165 -4.4587 2.00000 166 -4.4233 2.00000 167 -4.3850 2.00000 168 -4.3577 2.00000 169 -3.9148 2.00000 170 -3.9105 2.00000 171 -3.8672 2.00000 172 -3.7553 2.00000 173 -3.7288 2.00000 174 -3.7069 2.00000 175 -3.6163 2.00000 176 -3.5887 2.00000 177 -3.5322 2.00000 178 -3.4670 2.00000 179 -3.4621 2.00000 180 -3.4495 2.00000 181 -3.4454 2.00000 182 -3.3748 2.00000 183 -3.3457 2.00000 184 -3.3426 2.00000 185 -3.3121 2.00000 186 -3.3104 2.00000 187 -3.2722 2.00000 188 -3.2688 2.00000 189 -3.2616 2.00000 190 -3.2161 2.00000 191 -3.2018 2.00000 192 -3.1848 2.00000 193 -3.1455 2.00000 194 -3.0938 2.00000 195 -3.0796 2.00000 196 -3.0373 2.00000 197 -3.0205 2.00000 198 -3.0039 2.00000 199 -2.9499 2.00000 200 -2.9160 2.00000 201 -2.8743 2.00000 202 -2.7965 2.00000 203 -2.7826 2.00000 204 -2.7754 2.00000 205 -2.7577 2.00000 206 -2.7495 2.00000 207 -2.6835 2.00000 208 -2.6709 2.00000 209 -2.5397 2.00000 210 -2.5264 2.00000 211 -2.4309 2.00000 212 -2.3878 2.00000 213 -2.3826 2.00000 214 -2.3554 2.00000 215 -2.3313 2.00000 216 -2.3166 2.00000 217 -2.2820 2.00000 218 -2.1533 2.00000 219 -2.1465 2.00000 220 -2.1255 2.00000 221 -2.0942 2.00000 222 -2.0716 2.00000 223 -2.0238 2.00000 224 -1.9446 2.00000 225 -1.9162 2.00000 226 -1.9147 2.00000 227 -1.9134 2.00000 228 -1.9130 2.00000 229 -1.6638 2.00000 230 -1.6546 2.00000 231 -1.6479 2.00000 232 -1.6396 2.00000 233 -1.6375 2.00000 234 -1.6035 2.00000 235 -1.5497 2.00000 236 -1.5360 2.00000 237 -1.4482 2.00000 238 -1.4260 2.00000 239 -1.4013 2.00000 240 -1.3407 2.00000 241 -1.3232 2.00000 242 -1.2977 2.00000 243 -1.2971 2.00000 244 -1.2857 2.00000 245 -1.2690 2.00000 246 -1.2424 2.00000 247 -1.2092 2.00000 248 -1.1963 2.00000 249 -1.1885 2.00000 250 -1.1589 2.00000 251 -1.1280 2.00000 252 -1.1126 2.00000 253 -1.1048 2.00000 254 -1.0831 2.00000 255 -1.0788 2.00000 256 -1.0619 2.00000 257 -1.0538 2.00000 258 -1.0470 2.00000 259 -1.0412 2.00000 260 -1.0084 2.00000 261 -1.0051 2.00000 262 -0.9957 2.00000 263 -0.9770 2.00000 264 -0.9647 2.00000 265 -0.9608 2.00000 266 -0.9585 2.00000 267 -0.9099 2.00000 268 -0.8956 2.00000 269 -0.8890 2.00000 270 -0.8580 2.00000 271 -0.8443 2.00000 272 -0.8062 2.00000 273 -0.7994 2.00000 274 -0.7973 2.00000 275 -0.7288 2.00000 276 -0.7020 2.00000 277 -0.6939 2.00000 278 -0.6901 2.00000 279 -0.4921 2.00000 280 -0.4698 2.00000 281 5.0551 0.00000 282 5.2636 0.00000 283 6.0247 0.00000 284 6.0500 0.00000 285 6.1331 0.00000 286 6.2584 0.00000 287 6.4102 0.00000 288 6.5948 0.00000 289 6.5970 0.00000 290 6.6625 0.00000 291 6.8533 0.00000 292 6.8649 0.00000 293 6.8993 0.00000 294 6.9954 0.00000 295 7.1088 0.00000 296 7.1441 0.00000 297 7.1915 0.00000 298 7.1976 0.00000 299 7.2180 0.00000 300 7.3881 0.00000 301 7.4229 0.00000 302 7.4657 0.00000 303 7.5348 0.00000 304 7.5851 0.00000 305 7.6236 0.00000 306 7.6308 0.00000 307 7.6814 0.00000 308 7.7272 0.00000 309 7.7681 0.00000 310 7.8484 0.00000 311 7.8597 0.00000 312 7.8784 0.00000 313 7.8813 0.00000 314 7.9078 0.00000 315 7.9200 0.00000 316 7.9860 0.00000 317 8.0382 0.00000 318 8.0825 0.00000 319 8.0826 0.00000 320 8.1192 0.00000 321 8.1698 0.00000 322 8.1894 0.00000 323 8.2354 0.00000 324 8.2398 0.00000 325 8.3200 0.00000 326 8.3212 0.00000 327 8.3579 0.00000 328 8.3949 0.00000 329 8.3986 0.00000 330 8.4094 0.00000 331 8.4170 0.00000 332 8.5324 0.00000 333 8.5728 0.00000 334 8.5924 0.00000 335 8.6059 0.00000 336 8.6367 0.00000 337 8.6384 0.00000 338 8.7006 0.00000 339 8.7027 0.00000 340 8.7079 0.00000 341 8.7250 0.00000 342 8.7751 0.00000 343 8.7767 0.00000 344 8.7870 0.00000 345 8.8916 0.00000 346 8.8980 0.00000 347 8.9079 0.00000 348 8.9176 0.00000 349 8.9551 0.00000 350 8.9709 0.00000 351 9.0478 0.00000 352 9.0516 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2099 2.00000 2 -28.2099 2.00000 3 -27.8639 2.00000 4 -27.8639 2.00000 5 -27.7674 2.00000 6 -27.7674 2.00000 7 -27.7613 2.00000 8 -27.7613 2.00000 9 -23.5567 2.00000 10 -23.5491 2.00000 11 -23.4935 2.00000 12 -23.4887 2.00000 13 -23.2656 2.00000 14 -23.2591 2.00000 15 -23.2038 2.00000 16 -23.2002 2.00000 17 -20.0638 2.00000 18 -20.0287 2.00000 19 -20.0099 2.00000 20 -19.9567 2.00000 21 -19.9064 2.00000 22 -19.8953 2.00000 23 -19.8857 2.00000 24 -19.8840 2.00000 25 -19.8015 2.00000 26 -19.7952 2.00000 27 -19.7910 2.00000 28 -19.7896 2.00000 29 -19.6989 2.00000 30 -19.6987 2.00000 31 -19.6884 2.00000 32 -19.6844 2.00000 33 -19.6629 2.00000 34 -19.6469 2.00000 35 -19.6433 2.00000 36 -19.6299 2.00000 37 -19.4027 2.00000 38 -19.3697 2.00000 39 -19.3535 2.00000 40 -19.3475 2.00000 41 -19.3256 2.00000 42 -19.3157 2.00000 43 -19.2996 2.00000 44 -19.2996 2.00000 45 -19.2798 2.00000 46 -19.2708 2.00000 47 -19.2244 2.00000 48 -19.2065 2.00000 49 -19.1887 2.00000 50 -19.1610 2.00000 51 -19.1046 2.00000 52 -19.0970 2.00000 53 -19.0930 2.00000 54 -19.0715 2.00000 55 -19.0352 2.00000 56 -19.0333 2.00000 57 -19.0231 2.00000 58 -19.0052 2.00000 59 -18.9562 2.00000 60 -18.9324 2.00000 61 -18.8976 2.00000 62 -18.8717 2.00000 63 -13.5192 2.00000 64 -13.5190 2.00000 65 -12.9757 2.00000 66 -12.9754 2.00000 67 -12.9058 2.00000 68 -12.9054 2.00000 69 -12.8369 2.00000 70 -12.8368 2.00000 71 -11.7148 2.00000 72 -11.7144 2.00000 73 -11.7104 2.00000 74 -11.7097 2.00000 75 -11.6863 2.00000 76 -11.6861 2.00000 77 -11.3967 2.00000 78 -11.3967 2.00000 79 -11.3691 2.00000 80 -11.3687 2.00000 81 -11.3580 2.00000 82 -11.3577 2.00000 83 -11.3399 2.00000 84 -11.3398 2.00000 85 -11.3100 2.00000 86 -11.3100 2.00000 87 -11.2814 2.00000 88 -11.2814 2.00000 89 -11.2550 2.00000 90 -11.2548 2.00000 91 -11.2529 2.00000 92 -11.2527 2.00000 93 -11.2399 2.00000 94 -11.2398 2.00000 95 -9.5487 2.00000 96 -9.3590 2.00000 97 -9.3440 2.00000 98 -9.2711 2.00000 99 -9.1707 2.00000 100 -9.0868 2.00000 101 -9.0624 2.00000 102 -8.8970 2.00000 103 -8.0565 2.00000 104 -8.0291 2.00000 105 -7.9751 2.00000 106 -7.8471 2.00000 107 -7.8376 2.00000 108 -7.7840 2.00000 109 -7.7552 2.00000 110 -7.7269 2.00000 111 -7.7199 2.00000 112 -7.6960 2.00000 113 -7.6303 2.00000 114 -7.5901 2.00000 115 -7.5729 2.00000 116 -7.5402 2.00000 117 -7.5233 2.00000 118 -7.5058 2.00000 119 -7.4571 2.00000 120 -7.4348 2.00000 121 -7.4115 2.00000 122 -7.3192 2.00000 123 -7.3132 2.00000 124 -7.2316 2.00000 125 -7.1965 2.00000 126 -7.0844 2.00000 127 -7.0241 2.00000 128 -7.0084 2.00000 129 -6.8799 2.00000 130 -6.8577 2.00000 131 -6.8204 2.00000 132 -6.7860 2.00000 133 -6.7030 2.00000 134 -6.6827 2.00000 135 -6.6748 2.00000 136 -6.6677 2.00000 137 -6.5072 2.00000 138 -6.4757 2.00000 139 -6.4541 2.00000 140 -6.4508 2.00000 141 -6.4150 2.00000 142 -6.3027 2.00000 143 -6.2908 2.00000 144 -6.2865 2.00000 145 -6.0883 2.00000 146 -6.0766 2.00000 147 -5.8779 2.00000 148 -5.8611 2.00000 149 -5.4754 2.00000 150 -5.4412 2.00000 151 -5.2998 2.00000 152 -5.2908 2.00000 153 -5.0812 2.00000 154 -5.0768 2.00000 155 -5.0102 2.00000 156 -4.9692 2.00000 157 -4.8791 2.00000 158 -4.8642 2.00000 159 -4.6709 2.00000 160 -4.6555 2.00000 161 -4.6459 2.00000 162 -4.6245 2.00000 163 -4.5568 2.00000 164 -4.5476 2.00000 165 -4.4590 2.00000 166 -4.4287 2.00000 167 -4.3894 2.00000 168 -4.3538 2.00000 169 -3.9195 2.00000 170 -3.9189 2.00000 171 -3.8550 2.00000 172 -3.7349 2.00000 173 -3.7321 2.00000 174 -3.7162 2.00000 175 -3.6232 2.00000 176 -3.5772 2.00000 177 -3.5151 2.00000 178 -3.4781 2.00000 179 -3.4663 2.00000 180 -3.4605 2.00000 181 -3.4560 2.00000 182 -3.3629 2.00000 183 -3.3498 2.00000 184 -3.3470 2.00000 185 -3.3195 2.00000 186 -3.2951 2.00000 187 -3.2926 2.00000 188 -3.2585 2.00000 189 -3.2380 2.00000 190 -3.2160 2.00000 191 -3.2019 2.00000 192 -3.1755 2.00000 193 -3.1568 2.00000 194 -3.0715 2.00000 195 -3.0706 2.00000 196 -3.0596 2.00000 197 -3.0074 2.00000 198 -2.9893 2.00000 199 -2.9291 2.00000 200 -2.9208 2.00000 201 -2.8699 2.00000 202 -2.8638 2.00000 203 -2.7911 2.00000 204 -2.7741 2.00000 205 -2.7546 2.00000 206 -2.7306 2.00000 207 -2.6888 2.00000 208 -2.6807 2.00000 209 -2.5350 2.00000 210 -2.5047 2.00000 211 -2.4242 2.00000 212 -2.3993 2.00000 213 -2.3683 2.00000 214 -2.3611 2.00000 215 -2.3375 2.00000 216 -2.3072 2.00000 217 -2.2880 2.00000 218 -2.1724 2.00000 219 -2.1653 2.00000 220 -2.0965 2.00000 221 -2.0899 2.00000 222 -2.0733 2.00000 223 -2.0307 2.00000 224 -1.9427 2.00000 225 -1.9310 2.00000 226 -1.9241 2.00000 227 -1.9194 2.00000 228 -1.9039 2.00000 229 -1.6695 2.00000 230 -1.6513 2.00000 231 -1.6452 2.00000 232 -1.6400 2.00000 233 -1.6197 2.00000 234 -1.6030 2.00000 235 -1.5548 2.00000 236 -1.5243 2.00000 237 -1.4588 2.00000 238 -1.4230 2.00000 239 -1.4014 2.00000 240 -1.3424 2.00000 241 -1.3238 2.00000 242 -1.3017 2.00000 243 -1.2956 2.00000 244 -1.2843 2.00000 245 -1.2629 2.00000 246 -1.2439 2.00000 247 -1.2347 2.00000 248 -1.1920 2.00000 249 -1.1669 2.00000 250 -1.1441 2.00000 251 -1.1436 2.00000 252 -1.1292 2.00000 253 -1.1130 2.00000 254 -1.1097 2.00000 255 -1.0960 2.00000 256 -1.0568 2.00000 257 -1.0459 2.00000 258 -1.0236 2.00000 259 -1.0116 2.00000 260 -1.0099 2.00000 261 -0.9833 2.00000 262 -0.9766 2.00000 263 -0.9661 2.00000 264 -0.9610 2.00000 265 -0.9556 2.00000 266 -0.9454 2.00000 267 -0.9437 2.00000 268 -0.9194 2.00000 269 -0.8761 2.00000 270 -0.8639 2.00000 271 -0.8365 2.00000 272 -0.8348 2.00000 273 -0.7992 2.00000 274 -0.7955 2.00000 275 -0.7581 2.00000 276 -0.7111 2.00000 277 -0.6949 2.00000 278 -0.6433 2.00000 279 -0.4934 2.00000 280 -0.4844 2.00000 281 5.2312 0.00000 282 5.5190 0.00000 283 5.5900 0.00000 284 5.6695 0.00000 285 6.1937 0.00000 286 6.2543 0.00000 287 6.4289 0.00000 288 6.5829 0.00000 289 6.5939 0.00000 290 6.7138 0.00000 291 6.8916 0.00000 292 6.9086 0.00000 293 7.0244 0.00000 294 7.1289 0.00000 295 7.1578 0.00000 296 7.1708 0.00000 297 7.1972 0.00000 298 7.2881 0.00000 299 7.3235 0.00000 300 7.3464 0.00000 301 7.4325 0.00000 302 7.4644 0.00000 303 7.4662 0.00000 304 7.6125 0.00000 305 7.6365 0.00000 306 7.6380 0.00000 307 7.7095 0.00000 308 7.7188 0.00000 309 7.7275 0.00000 310 7.7582 0.00000 311 7.8289 0.00000 312 7.8697 0.00000 313 7.8776 0.00000 314 7.9066 0.00000 315 7.9584 0.00000 316 7.9891 0.00000 317 8.0038 0.00000 318 8.0182 0.00000 319 8.0760 0.00000 320 8.0976 0.00000 321 8.1598 0.00000 322 8.2136 0.00000 323 8.2461 0.00000 324 8.2520 0.00000 325 8.2725 0.00000 326 8.3128 0.00000 327 8.3240 0.00000 328 8.3521 0.00000 329 8.3906 0.00000 330 8.4124 0.00000 331 8.4546 0.00000 332 8.4550 0.00000 333 8.4656 0.00000 334 8.5489 0.00000 335 8.5807 0.00000 336 8.6161 0.00000 337 8.6362 0.00000 338 8.6552 0.00000 339 8.6718 0.00000 340 8.7338 0.00000 341 8.7501 0.00000 342 8.7984 0.00000 343 8.8436 0.00000 344 8.8786 0.00000 345 8.8902 0.00000 346 8.9152 0.00000 347 8.9514 0.00000 348 8.9677 0.00000 349 8.9880 0.00000 350 9.0225 0.00000 351 9.0313 0.00000 352 9.0690 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2099 2.00000 2 -28.2099 2.00000 3 -27.8640 2.00000 4 -27.8639 2.00000 5 -27.7674 2.00000 6 -27.7674 2.00000 7 -27.7613 2.00000 8 -27.7612 2.00000 9 -23.5559 2.00000 10 -23.5498 2.00000 11 -23.4943 2.00000 12 -23.4879 2.00000 13 -23.2660 2.00000 14 -23.2587 2.00000 15 -23.2034 2.00000 16 -23.2007 2.00000 17 -20.0639 2.00000 18 -20.0289 2.00000 19 -20.0096 2.00000 20 -19.9550 2.00000 21 -19.9029 2.00000 22 -19.8964 2.00000 23 -19.8907 2.00000 24 -19.8839 2.00000 25 -19.7965 2.00000 26 -19.7950 2.00000 27 -19.7933 2.00000 28 -19.7915 2.00000 29 -19.7001 2.00000 30 -19.6983 2.00000 31 -19.6900 2.00000 32 -19.6819 2.00000 33 -19.6619 2.00000 34 -19.6501 2.00000 35 -19.6437 2.00000 36 -19.6276 2.00000 37 -19.3998 2.00000 38 -19.3717 2.00000 39 -19.3536 2.00000 40 -19.3488 2.00000 41 -19.3308 2.00000 42 -19.3111 2.00000 43 -19.3018 2.00000 44 -19.2974 2.00000 45 -19.2797 2.00000 46 -19.2705 2.00000 47 -19.2295 2.00000 48 -19.1979 2.00000 49 -19.1860 2.00000 50 -19.1648 2.00000 51 -19.1053 2.00000 52 -19.0974 2.00000 53 -19.0936 2.00000 54 -19.0711 2.00000 55 -19.0365 2.00000 56 -19.0321 2.00000 57 -19.0238 2.00000 58 -19.0045 2.00000 59 -18.9561 2.00000 60 -18.9324 2.00000 61 -18.8976 2.00000 62 -18.8719 2.00000 63 -13.5196 2.00000 64 -13.5186 2.00000 65 -12.9779 2.00000 66 -12.9731 2.00000 67 -12.9066 2.00000 68 -12.9044 2.00000 69 -12.8394 2.00000 70 -12.8343 2.00000 71 -11.7147 2.00000 72 -11.7145 2.00000 73 -11.7115 2.00000 74 -11.7086 2.00000 75 -11.6864 2.00000 76 -11.6861 2.00000 77 -11.3983 2.00000 78 -11.3948 2.00000 79 -11.3694 2.00000 80 -11.3660 2.00000 81 -11.3610 2.00000 82 -11.3586 2.00000 83 -11.3427 2.00000 84 -11.3356 2.00000 85 -11.3117 2.00000 86 -11.3091 2.00000 87 -11.2840 2.00000 88 -11.2789 2.00000 89 -11.2564 2.00000 90 -11.2539 2.00000 91 -11.2531 2.00000 92 -11.2518 2.00000 93 -11.2411 2.00000 94 -11.2387 2.00000 95 -9.5485 2.00000 96 -9.3581 2.00000 97 -9.3430 2.00000 98 -9.2633 2.00000 99 -9.1751 2.00000 100 -9.0901 2.00000 101 -9.0690 2.00000 102 -8.8922 2.00000 103 -8.0575 2.00000 104 -8.0278 2.00000 105 -7.9773 2.00000 106 -7.8571 2.00000 107 -7.8228 2.00000 108 -7.7787 2.00000 109 -7.7583 2.00000 110 -7.7572 2.00000 111 -7.7164 2.00000 112 -7.6564 2.00000 113 -7.6321 2.00000 114 -7.6086 2.00000 115 -7.5838 2.00000 116 -7.5526 2.00000 117 -7.5002 2.00000 118 -7.4774 2.00000 119 -7.4599 2.00000 120 -7.4343 2.00000 121 -7.4175 2.00000 122 -7.3427 2.00000 123 -7.3080 2.00000 124 -7.2460 2.00000 125 -7.1843 2.00000 126 -7.0767 2.00000 127 -7.0214 2.00000 128 -6.9968 2.00000 129 -6.8840 2.00000 130 -6.8799 2.00000 131 -6.8145 2.00000 132 -6.7466 2.00000 133 -6.7402 2.00000 134 -6.7402 2.00000 135 -6.6648 2.00000 136 -6.6339 2.00000 137 -6.4839 2.00000 138 -6.4735 2.00000 139 -6.4597 2.00000 140 -6.4525 2.00000 141 -6.4141 2.00000 142 -6.3129 2.00000 143 -6.3018 2.00000 144 -6.2695 2.00000 145 -6.1015 2.00000 146 -6.0603 2.00000 147 -5.8731 2.00000 148 -5.8712 2.00000 149 -5.4931 2.00000 150 -5.3845 2.00000 151 -5.3344 2.00000 152 -5.2876 2.00000 153 -5.0989 2.00000 154 -5.0661 2.00000 155 -5.0130 2.00000 156 -4.9619 2.00000 157 -4.9397 2.00000 158 -4.7976 2.00000 159 -4.6701 2.00000 160 -4.6495 2.00000 161 -4.6439 2.00000 162 -4.6309 2.00000 163 -4.5921 2.00000 164 -4.5333 2.00000 165 -4.4527 2.00000 166 -4.4366 2.00000 167 -4.3856 2.00000 168 -4.3594 2.00000 169 -3.9199 2.00000 170 -3.9115 2.00000 171 -3.8711 2.00000 172 -3.7516 2.00000 173 -3.7285 2.00000 174 -3.6882 2.00000 175 -3.6087 2.00000 176 -3.5642 2.00000 177 -3.5031 2.00000 178 -3.4993 2.00000 179 -3.4780 2.00000 180 -3.4668 2.00000 181 -3.4324 2.00000 182 -3.3960 2.00000 183 -3.3658 2.00000 184 -3.3298 2.00000 185 -3.2889 2.00000 186 -3.2866 2.00000 187 -3.2861 2.00000 188 -3.2548 2.00000 189 -3.2384 2.00000 190 -3.2171 2.00000 191 -3.2147 2.00000 192 -3.1722 2.00000 193 -3.1557 2.00000 194 -3.0908 2.00000 195 -3.0872 2.00000 196 -3.0711 2.00000 197 -3.0053 2.00000 198 -2.9664 2.00000 199 -2.9427 2.00000 200 -2.9077 2.00000 201 -2.8617 2.00000 202 -2.8557 2.00000 203 -2.8027 2.00000 204 -2.7803 2.00000 205 -2.7525 2.00000 206 -2.7118 2.00000 207 -2.6844 2.00000 208 -2.6738 2.00000 209 -2.5704 2.00000 210 -2.4881 2.00000 211 -2.4192 2.00000 212 -2.4012 2.00000 213 -2.3778 2.00000 214 -2.3476 2.00000 215 -2.3329 2.00000 216 -2.3158 2.00000 217 -2.2878 2.00000 218 -2.1750 2.00000 219 -2.1415 2.00000 220 -2.1158 2.00000 221 -2.0916 2.00000 222 -2.0862 2.00000 223 -2.0327 2.00000 224 -1.9572 2.00000 225 -1.9289 2.00000 226 -1.9222 2.00000 227 -1.9164 2.00000 228 -1.9123 2.00000 229 -1.6660 2.00000 230 -1.6557 2.00000 231 -1.6433 2.00000 232 -1.6369 2.00000 233 -1.6072 2.00000 234 -1.6030 2.00000 235 -1.5453 2.00000 236 -1.5229 2.00000 237 -1.4460 2.00000 238 -1.4276 2.00000 239 -1.3961 2.00000 240 -1.3760 2.00000 241 -1.3294 2.00000 242 -1.3132 2.00000 243 -1.3024 2.00000 244 -1.2983 2.00000 245 -1.2778 2.00000 246 -1.2623 2.00000 247 -1.1992 2.00000 248 -1.1979 2.00000 249 -1.1542 2.00000 250 -1.1493 2.00000 251 -1.1318 2.00000 252 -1.1294 2.00000 253 -1.0970 2.00000 254 -1.0721 2.00000 255 -1.0662 2.00000 256 -1.0545 2.00000 257 -1.0504 2.00000 258 -1.0392 2.00000 259 -1.0384 2.00000 260 -1.0155 2.00000 261 -0.9932 2.00000 262 -0.9905 2.00000 263 -0.9725 2.00000 264 -0.9622 2.00000 265 -0.9607 2.00000 266 -0.9357 2.00000 267 -0.9125 2.00000 268 -0.9032 2.00000 269 -0.8794 2.00000 270 -0.8660 2.00000 271 -0.8410 2.00000 272 -0.8357 2.00000 273 -0.8020 2.00000 274 -0.7935 2.00000 275 -0.7740 2.00000 276 -0.7217 2.00000 277 -0.6883 2.00000 278 -0.6490 2.00000 279 -0.4843 2.00000 280 -0.4834 2.00000 281 5.3240 0.00000 282 5.5274 0.00000 283 5.7507 0.00000 284 5.7871 0.00000 285 5.8636 0.00000 286 5.9924 0.00000 287 6.1918 0.00000 288 6.4874 0.00000 289 6.8043 0.00000 290 6.8215 0.00000 291 6.9609 0.00000 292 7.0513 0.00000 293 7.0774 0.00000 294 7.1554 0.00000 295 7.1596 0.00000 296 7.1977 0.00000 297 7.2178 0.00000 298 7.2571 0.00000 299 7.3009 0.00000 300 7.4049 0.00000 301 7.4340 0.00000 302 7.5258 0.00000 303 7.5802 0.00000 304 7.5808 0.00000 305 7.6016 0.00000 306 7.6674 0.00000 307 7.6955 0.00000 308 7.7228 0.00000 309 7.7228 0.00000 310 7.8233 0.00000 311 7.8443 0.00000 312 7.8444 0.00000 313 7.8648 0.00000 314 7.9350 0.00000 315 7.9370 0.00000 316 7.9619 0.00000 317 8.0136 0.00000 318 8.0505 0.00000 319 8.0514 0.00000 320 8.0879 0.00000 321 8.0966 0.00000 322 8.1474 0.00000 323 8.1771 0.00000 324 8.2266 0.00000 325 8.2455 0.00000 326 8.2784 0.00000 327 8.2843 0.00000 328 8.3455 0.00000 329 8.3893 0.00000 330 8.4274 0.00000 331 8.4455 0.00000 332 8.4695 0.00000 333 8.5152 0.00000 334 8.5645 0.00000 335 8.5779 0.00000 336 8.6065 0.00000 337 8.6368 0.00000 338 8.6492 0.00000 339 8.6925 0.00000 340 8.6954 0.00000 341 8.7385 0.00000 342 8.7443 0.00000 343 8.7636 0.00000 344 8.8707 0.00000 345 8.8709 0.00000 346 8.9616 0.00000 347 8.9866 0.00000 348 8.9974 0.00000 349 9.0391 0.00000 350 9.0424 0.00000 351 9.0855 0.00000 352 9.0958 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 -14.711 0.100 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.100 -2.126 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.785 0.000 -0.000 -16.537 0.000 -0.000 -0.000 -0.001 0.000 -16.788 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.786 -0.000 0.000 -16.539 -0.000 -0.000 -16.537 0.000 -0.000 -16.286 0.000 -0.000 -0.000 -0.001 0.000 -16.540 0.000 0.000 -16.288 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.287 -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 -0.001 -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 -0.005 0.000 -0.011 -0.024 -0.000 0.012 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.005 0.208 -0.000 0.067 0.017 0.000 -0.059 -0.004 -0.000 -0.000 -0.001 -0.001 0.001 0.000 -0.000 3.236 0.000 0.000 -1.231 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.011 0.067 0.000 3.069 -0.036 -0.000 -1.095 0.038 0.000 -0.000 0.029 -0.013 -0.005 -0.024 0.017 0.000 -0.036 3.220 -0.000 0.038 -1.227 0.000 0.000 -0.018 -0.010 -0.008 -0.000 0.000 -1.231 -0.000 -0.000 1.238 0.000 0.000 -0.025 -0.005 -0.000 -0.000 -0.000 0.012 -0.059 -0.000 -1.095 0.038 0.000 1.132 -0.040 -0.000 0.000 -0.024 0.013 0.004 0.024 -0.004 -0.000 0.038 -1.227 0.000 -0.040 1.246 -0.000 -0.000 0.014 0.009 0.009 -0.000 -0.000 0.031 0.000 0.000 -0.025 -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 0.029 -0.018 -0.000 -0.024 0.014 -0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 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 -0.008 -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: 2926850 Edisp (eV): -12.38985 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1134.07320 1134.07320 1134.07320 Ewald -5214.97545 -8248.83171 -7145.45057 -0.00006 0.00007 384.06880 Hartree 6000.01578 3969.19565 4402.69383 0.00002 -0.00001 267.87722 E(xc) -2508.82525 -2513.61267 -2509.77036 0.00005 0.00000 1.15045 Local -9047.99108 -4205.08547 -5516.96933 0.00054 -0.00003 -634.57058 n-local -684.18475 -693.74941 -683.39691 0.00404 -0.00315 -2.40380 augment 156.97447 170.83492 155.41353 -0.00043 -0.00005 -0.36541 Kinetic 10179.43448 10402.46867 10177.03255 0.06681 -0.00070 -16.50345 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.96817 -14.97131 -13.71878 -0.00000 0.00000 0.42981 ------------------------------------------------------------------------------------- Total 0.55322 0.32187 -0.09285 0.00000 0.00000 -0.31697 in kB 0.58214 0.33870 -0.09771 0.00000 0.00000 -0.33353 external pressure = 0.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1522.59 direct lattice vectors reciprocal lattice vectors 19.895684099 0.000000000 -0.219466239 0.050315760 -0.062478841 0.004859383 9.947842050 8.002709213 -0.109733115 -0.000000000 0.124957683 0.000000000 -0.924545186 -0.000000000 9.573066214 0.001153508 -0.000000000 0.104571142 length of vectors 19.896894512 12.767731104 9.617607839 0.080367251 0.124957683 0.104577504 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.427E-05 0.539E+02 0.126E+03 -.216E-05 -.543E+02 0.553E+00 -.115E-13 0.337E+00 -.146E-01 0.791E-07 0.109E-03 0.127E+03 -.427E-05 -.539E+02 -.126E+03 0.216E-05 0.543E+02 -.553E+00 0.115E-13 -.337E+00 0.146E-01 -.791E-07 -.109E-03 -.141E+03 0.542E-06 0.635E+02 0.140E+03 0.224E-05 -.636E+02 0.540E+00 -.431E-14 0.128E+00 0.692E-02 -.132E-06 0.520E-02 0.141E+03 -.542E-06 -.635E+02 -.140E+03 -.224E-05 0.636E+02 -.540E+00 0.431E-14 -.128E+00 -.692E-02 0.132E-06 -.520E-02 -.351E+02 -.737E+02 -.636E+02 0.346E+02 0.732E+02 0.641E+02 0.504E+00 0.524E+00 -.401E+00 -.599E-02 0.188E-02 -.202E-02 0.351E+02 -.737E+02 0.636E+02 -.346E+02 0.732E+02 -.641E+02 -.504E+00 0.524E+00 0.401E+00 0.599E-02 0.188E-02 0.202E-02 0.351E+02 0.737E+02 0.636E+02 -.346E+02 -.732E+02 -.641E+02 -.504E+00 -.524E+00 0.401E+00 0.599E-02 -.188E-02 0.202E-02 -.351E+02 0.737E+02 -.636E+02 0.346E+02 -.732E+02 0.641E+02 0.504E+00 -.524E+00 -.401E+00 -.599E-02 -.188E-02 -.202E-02 -.889E-11 -.143E-12 -.735E-12 0.212E-11 0.181E-11 -.255E-11 -.105E-23 0.271E-24 0.207E-24 -.780E-12 0.151E-12 0.187E-11 -.123E-13 -.466E-13 -.786E-14 -.687E-12 0.213E-12 -.661E-12 0.145E-23 -.277E-24 0.000E+00 -.732E-12 -.170E-11 -.182E-11 -.290E-13 0.525E-13 0.507E-14 0.373E-12 -.653E-12 -.526E-13 0.181E-23 -.629E-24 0.000E+00 0.617E-12 0.383E-12 0.239E-11 0.264E-11 0.969E-12 -.198E-11 0.138E-11 0.991E-12 0.164E-13 0.137E-23 0.384E-24 0.000E+00 0.784E-12 -.536E-12 0.837E-12 -.495E+00 0.213E+00 0.137E+01 0.493E+00 -.633E-01 -.167E+01 0.430E-03 -.143E+00 0.293E+00 0.209E-03 0.255E-02 0.681E-03 0.495E+00 0.213E+00 -.137E+01 -.493E+00 -.633E-01 0.167E+01 -.430E-03 -.143E+00 -.293E+00 -.209E-03 0.255E-02 -.681E-03 0.495E+00 -.213E+00 -.137E+01 -.493E+00 0.633E-01 0.167E+01 -.430E-03 0.143E+00 -.293E+00 -.209E-03 -.255E-02 -.681E-03 -.495E+00 -.213E+00 0.137E+01 0.493E+00 0.633E-01 -.167E+01 0.430E-03 0.143E+00 0.293E+00 0.209E-03 -.255E-02 0.681E-03 -.520E+02 0.555E+01 -.643E+01 0.512E+02 -.746E+01 0.691E+01 0.913E+00 0.192E+01 -.485E+00 -.485E-02 0.284E-02 -.780E-03 0.520E+02 0.555E+01 0.643E+01 -.512E+02 -.746E+01 -.691E+01 -.913E+00 0.192E+01 0.485E+00 0.485E-02 0.284E-02 0.780E-03 0.520E+02 -.555E+01 0.643E+01 -.512E+02 0.746E+01 -.691E+01 -.913E+00 -.192E+01 0.485E+00 0.485E-02 -.284E-02 0.780E-03 -.520E+02 -.555E+01 -.643E+01 0.512E+02 0.746E+01 0.691E+01 0.913E+00 -.192E+01 -.485E+00 -.485E-02 -.284E-02 -.780E-03 0.521E+02 -.467E+01 0.110E+02 -.548E+02 0.623E+01 -.110E+02 0.255E+01 -.163E+01 0.500E-01 0.988E-03 0.647E-02 -.255E-02 -.521E+02 -.467E+01 -.110E+02 0.548E+02 0.623E+01 0.110E+02 -.255E+01 -.163E+01 -.500E-01 -.988E-03 0.647E-02 0.255E-02 -.521E+02 0.467E+01 -.110E+02 0.548E+02 -.623E+01 0.110E+02 -.255E+01 0.163E+01 -.500E-01 -.988E-03 -.647E-02 0.255E-02 0.521E+02 0.467E+01 0.110E+02 -.548E+02 -.623E+01 -.110E+02 0.255E+01 0.163E+01 0.500E-01 0.988E-03 -.647E-02 -.255E-02 0.856E+01 -.117E-05 -.546E+02 -.892E+01 -.657E-06 0.548E+02 0.359E+00 0.809E-14 -.234E+00 0.260E-02 -.977E-07 0.256E-02 -.856E+01 0.117E-05 0.546E+02 0.892E+01 0.657E-06 -.548E+02 -.359E+00 -.809E-14 0.234E+00 -.260E-02 0.977E-07 -.256E-02 0.353E+02 -.581E-06 0.717E+02 -.359E+02 0.257E-05 -.721E+02 0.621E+00 -.159E-13 0.466E+00 0.175E-02 -.794E-07 0.410E-02 -.353E+02 0.581E-06 -.717E+02 0.359E+02 -.257E-05 0.721E+02 -.621E+00 0.159E-13 -.466E+00 -.175E-02 0.795E-07 -.410E-02 0.206E+02 -.815E+02 0.310E+02 -.208E+02 0.817E+02 -.315E+02 0.250E+00 -.138E+00 0.396E+00 -.786E-02 0.142E-02 -.571E-03 -.206E+02 -.815E+02 -.310E+02 0.208E+02 0.817E+02 0.315E+02 -.250E+00 -.138E+00 -.396E+00 0.786E-02 0.142E-02 0.571E-03 -.206E+02 0.815E+02 -.310E+02 0.208E+02 -.817E+02 0.315E+02 -.250E+00 0.138E+00 -.396E+00 0.786E-02 -.142E-02 0.571E-03 0.206E+02 0.815E+02 0.310E+02 -.208E+02 -.817E+02 -.315E+02 0.250E+00 0.138E+00 0.396E+00 -.786E-02 -.142E-02 -.571E-03 0.230E+02 -.229E+03 0.101E+03 -.329E+02 0.264E+03 -.121E+03 0.988E+01 -.354E+02 0.202E+02 -.697E-04 0.551E-02 0.195E-02 -.230E+02 -.229E+03 -.101E+03 0.329E+02 0.264E+03 0.121E+03 -.988E+01 -.354E+02 -.202E+02 0.696E-04 0.551E-02 -.195E-02 -.230E+02 0.229E+03 -.101E+03 0.329E+02 -.264E+03 0.121E+03 -.988E+01 0.354E+02 -.202E+02 0.697E-04 -.551E-02 -.195E-02 0.230E+02 0.229E+03 0.101E+03 -.329E+02 -.264E+03 -.121E+03 0.988E+01 0.354E+02 0.202E+02 -.696E-04 -.551E-02 0.195E-02 0.115E+02 0.234E+03 0.111E+03 -.200E+02 -.270E+03 -.133E+03 0.851E+01 0.362E+02 0.223E+02 -.282E-02 0.396E-02 0.399E-04 -.115E+02 0.234E+03 -.111E+03 0.200E+02 -.270E+03 0.133E+03 -.851E+01 0.362E+02 -.223E+02 0.282E-02 0.396E-02 -.399E-04 -.115E+02 -.234E+03 -.111E+03 0.200E+02 0.270E+03 0.133E+03 -.851E+01 -.362E+02 -.223E+02 0.282E-02 -.396E-02 -.399E-04 0.115E+02 -.234E+03 0.111E+03 -.200E+02 0.270E+03 -.133E+03 0.851E+01 -.362E+02 0.223E+02 -.282E-02 -.396E-02 0.399E-04 0.369E+02 0.150E+02 -.234E+03 -.511E+02 -.168E+02 0.275E+03 0.143E+02 0.180E+01 -.410E+02 -.283E-02 0.439E-02 0.121E-02 -.369E+02 0.150E+02 0.234E+03 0.511E+02 -.168E+02 -.275E+03 -.143E+02 0.180E+01 0.410E+02 0.283E-02 0.439E-02 -.121E-02 -.369E+02 -.150E+02 0.234E+03 0.511E+02 0.168E+02 -.275E+03 -.143E+02 -.180E+01 0.410E+02 0.283E-02 -.439E-02 -.121E-02 0.369E+02 -.150E+02 -.234E+03 -.511E+02 0.168E+02 0.275E+03 0.143E+02 -.180E+01 -.410E+02 -.283E-02 -.439E-02 0.121E-02 -.113E+02 -.202E+03 0.997E+02 0.306E+01 0.236E+03 -.116E+03 0.825E+01 -.341E+02 0.165E+02 -.382E-02 0.335E-02 0.214E-03 0.113E+02 -.202E+03 -.997E+02 -.306E+01 0.236E+03 0.116E+03 -.825E+01 -.341E+02 -.165E+02 0.382E-02 0.335E-02 -.214E-03 0.113E+02 0.202E+03 -.997E+02 -.306E+01 -.236E+03 0.116E+03 -.825E+01 0.341E+02 -.165E+02 0.382E-02 -.335E-02 -.214E-03 -.113E+02 0.202E+03 0.997E+02 0.306E+01 -.236E+03 -.116E+03 0.825E+01 0.341E+02 0.165E+02 -.382E-02 -.335E-02 0.214E-03 0.666E+01 0.193E+03 0.104E+03 -.170E+02 -.225E+03 -.120E+03 0.104E+02 0.320E+02 0.161E+02 0.122E-02 0.236E-02 0.181E-02 -.666E+01 0.193E+03 -.104E+03 0.170E+02 -.225E+03 0.120E+03 -.104E+02 0.320E+02 -.161E+02 -.122E-02 0.236E-02 -.181E-02 -.666E+01 -.193E+03 -.104E+03 0.170E+02 0.225E+03 0.120E+03 -.104E+02 -.320E+02 -.161E+02 -.122E-02 -.236E-02 -.181E-02 0.666E+01 -.193E+03 0.104E+03 -.170E+02 0.225E+03 -.120E+03 0.104E+02 -.320E+02 0.161E+02 0.122E-02 -.236E-02 0.181E-02 0.248E+02 -.144E+02 -.223E+03 -.374E+02 0.161E+02 0.263E+03 0.126E+02 -.165E+01 -.391E+02 0.222E-02 0.584E-02 0.157E-03 -.248E+02 -.144E+02 0.223E+03 0.374E+02 0.161E+02 -.263E+03 -.126E+02 -.165E+01 0.391E+02 -.222E-02 0.584E-02 -.157E-03 -.248E+02 0.144E+02 0.223E+03 0.374E+02 -.161E+02 -.263E+03 -.126E+02 0.165E+01 0.391E+02 -.222E-02 -.584E-02 -.157E-03 0.248E+02 0.144E+02 -.223E+03 -.374E+02 -.161E+02 0.263E+03 0.126E+02 0.165E+01 -.391E+02 0.222E-02 -.584E-02 0.157E-03 -.246E+03 -.467E+02 -.141E+02 0.287E+03 0.530E+02 0.183E+02 -.404E+02 -.638E+01 -.417E+01 -.540E-02 0.148E-02 -.526E-03 0.246E+03 -.467E+02 0.141E+02 -.287E+03 0.530E+02 -.183E+02 0.404E+02 -.638E+01 0.417E+01 0.540E-02 0.148E-02 0.526E-03 0.246E+03 0.467E+02 0.141E+02 -.287E+03 -.530E+02 -.183E+02 0.404E+02 0.638E+01 0.417E+01 0.540E-02 -.148E-02 0.526E-03 -.246E+03 0.467E+02 -.141E+02 0.287E+03 -.530E+02 0.183E+02 -.404E+02 0.638E+01 -.417E+01 -.540E-02 -.148E-02 -.526E-03 -.280E+03 0.180E+02 -.132E+01 0.327E+03 -.199E+02 0.230E+01 -.470E+02 0.192E+01 -.101E+01 -.187E-02 0.403E-02 0.195E-02 0.280E+03 0.180E+02 0.132E+01 -.327E+03 -.199E+02 -.230E+01 0.470E+02 0.192E+01 0.101E+01 0.187E-02 0.403E-02 -.195E-02 0.280E+03 -.180E+02 0.132E+01 -.327E+03 0.199E+02 -.230E+01 0.470E+02 -.192E+01 0.101E+01 0.187E-02 -.403E-02 -.195E-02 -.280E+03 -.180E+02 -.132E+01 0.327E+03 0.199E+02 0.230E+01 -.470E+02 -.192E+01 -.101E+01 -.187E-02 -.403E-02 0.195E-02 -.119E+02 -.687E-05 -.122E+03 -.296E+01 0.248E-05 0.902E+02 0.149E+02 -.109E-11 0.319E+02 -.659E-02 -.430E-07 0.303E-02 0.119E+02 0.687E-05 0.122E+03 0.296E+01 -.248E-05 -.902E+02 -.149E+02 0.109E-11 -.319E+02 0.659E-02 0.430E-07 -.303E-02 -.623E+00 0.103E-05 -.109E+03 -.340E+01 -.210E-05 0.757E+02 0.404E+01 -.113E-11 0.330E+02 -.209E-02 0.212E-07 -.803E-03 0.623E+00 -.103E-05 0.109E+03 0.340E+01 0.210E-05 -.757E+02 -.404E+01 0.113E-11 -.330E+02 0.209E-02 -.212E-07 0.803E-03 0.271E+02 0.531E+02 -.178E+01 -.317E+02 -.212E+02 -.832E+01 0.451E+01 -.319E+02 0.101E+02 0.426E-02 0.702E-02 0.174E-02 -.271E+02 0.531E+02 0.178E+01 0.317E+02 -.212E+02 0.832E+01 -.451E+01 -.319E+02 -.101E+02 -.426E-02 0.702E-02 -.174E-02 -.271E+02 -.531E+02 0.178E+01 0.317E+02 0.212E+02 0.832E+01 -.451E+01 0.319E+02 -.101E+02 -.426E-02 -.702E-02 -.174E-02 0.271E+02 -.531E+02 -.178E+01 -.317E+02 0.212E+02 -.832E+01 0.451E+01 0.319E+02 0.101E+02 0.426E-02 -.702E-02 0.174E-02 0.199E+02 -.108E+03 0.154E+03 -.553E+02 0.101E+03 -.172E+03 0.354E+02 0.628E+01 0.180E+02 -.449E-02 0.297E-02 0.213E-02 -.199E+02 -.108E+03 -.154E+03 0.553E+02 0.101E+03 0.172E+03 -.354E+02 0.628E+01 -.180E+02 0.449E-02 0.297E-02 -.212E-02 -.199E+02 0.108E+03 -.154E+03 0.553E+02 -.101E+03 0.172E+03 -.354E+02 -.628E+01 -.180E+02 0.449E-02 -.297E-02 -.213E-02 0.199E+02 0.108E+03 0.154E+03 -.553E+02 -.101E+03 -.172E+03 0.354E+02 -.628E+01 0.180E+02 -.449E-02 -.297E-02 0.212E-02 0.222E+02 0.997E+02 0.119E+03 -.590E+02 -.872E+02 -.123E+03 0.368E+02 -.125E+02 0.393E+01 0.302E-03 0.682E-02 -.986E-02 -.222E+02 0.997E+02 -.119E+03 0.590E+02 -.872E+02 0.123E+03 -.368E+02 -.125E+02 -.393E+01 -.302E-03 0.682E-02 0.986E-02 -.222E+02 -.997E+02 -.119E+03 0.590E+02 0.872E+02 0.123E+03 -.368E+02 0.125E+02 -.393E+01 -.302E-03 -.682E-02 0.986E-02 0.222E+02 -.997E+02 0.119E+03 -.590E+02 0.872E+02 -.123E+03 0.368E+02 0.125E+02 0.393E+01 0.302E-03 -.682E-02 -.986E-02 -.181E+02 0.337E+02 -.281E+02 0.398E+02 -.118E+02 0.411E+02 -.216E+02 -.219E+02 -.130E+02 -.645E-03 0.226E-02 0.207E-02 0.181E+02 0.337E+02 0.281E+02 -.398E+02 -.118E+02 -.411E+02 0.216E+02 -.219E+02 0.130E+02 0.645E-03 0.226E-02 -.207E-02 0.181E+02 -.337E+02 0.281E+02 -.398E+02 0.118E+02 -.411E+02 0.216E+02 0.219E+02 0.130E+02 0.645E-03 -.226E-02 -.207E-02 -.181E+02 -.337E+02 -.281E+02 0.398E+02 0.118E+02 0.411E+02 -.216E+02 0.219E+02 -.130E+02 -.645E-03 -.226E-02 0.207E-02 0.344E+02 -.412E-05 -.527E+02 -.627E+02 0.110E-07 0.298E+02 0.283E+02 -.781E-12 0.229E+02 -.591E-02 0.578E-07 -.573E-02 -.344E+02 0.412E-05 0.527E+02 0.627E+02 -.110E-07 -.298E+02 -.283E+02 0.781E-12 -.229E+02 0.591E-02 -.578E-07 0.573E-02 -.737E+02 -.112E-05 -.347E+02 0.816E+02 0.540E-06 0.360E+02 -.788E+01 0.409E-13 -.123E+01 0.390E-03 -.108E-07 0.261E-03 0.737E+02 0.112E-05 0.347E+02 -.816E+02 -.540E-06 -.360E+02 0.788E+01 -.409E-13 0.123E+01 -.390E-03 0.108E-07 -.261E-03 0.290E+02 -.273E-07 -.949E+02 -.328E+02 0.430E-06 0.103E+03 0.379E+01 0.261E-12 -.759E+01 0.284E-03 -.148E-07 -.385E-03 -.290E+02 0.273E-07 0.949E+02 0.328E+02 -.430E-06 -.103E+03 -.379E+01 -.261E-12 0.759E+01 -.284E-03 0.148E-07 0.385E-03 -.533E+02 -.110E-05 -.392E+02 0.600E+02 -.179E-06 0.421E+02 -.676E+01 0.972E-13 -.286E+01 -.947E-03 0.646E-08 -.272E-03 0.533E+02 0.110E-05 0.392E+02 -.600E+02 0.179E-06 -.421E+02 0.676E+01 -.972E-13 0.286E+01 0.947E-03 -.646E-08 0.272E-03 0.482E+02 -.296E-06 -.894E+02 -.534E+02 0.588E-07 0.961E+02 0.522E+01 0.229E-12 -.665E+01 0.154E-04 0.258E-08 -.216E-03 -.482E+02 0.296E-06 0.894E+02 0.534E+02 -.588E-07 -.961E+02 -.522E+01 -.229E-12 0.665E+01 -.154E-04 -.258E-08 0.216E-03 -.350E+02 0.277E+02 -.494E+02 0.393E+02 -.297E+02 0.546E+02 -.431E+01 0.193E+01 -.523E+01 0.539E-03 0.577E-03 -.235E-03 0.350E+02 0.277E+02 0.494E+02 -.393E+02 -.297E+02 -.546E+02 0.431E+01 0.193E+01 0.523E+01 -.539E-03 0.577E-03 0.235E-03 0.350E+02 -.277E+02 0.494E+02 -.393E+02 0.297E+02 -.546E+02 0.431E+01 -.193E+01 0.523E+01 -.539E-03 -.577E-03 0.235E-03 -.350E+02 -.277E+02 -.494E+02 0.393E+02 0.297E+02 0.546E+02 -.431E+01 -.193E+01 -.523E+01 0.539E-03 -.577E-03 -.235E-03 0.419E+02 0.648E+02 0.196E+02 -.461E+02 -.709E+02 -.215E+02 0.422E+01 0.608E+01 0.191E+01 0.246E-03 0.933E-03 -.180E-03 -.419E+02 0.648E+02 -.196E+02 0.461E+02 -.709E+02 0.215E+02 -.422E+01 0.608E+01 -.191E+01 -.246E-03 0.933E-03 0.180E-03 -.419E+02 -.648E+02 -.196E+02 0.461E+02 0.709E+02 0.215E+02 -.422E+01 -.608E+01 -.191E+01 -.246E-03 -.933E-03 0.180E-03 0.419E+02 -.648E+02 0.196E+02 -.461E+02 0.709E+02 -.215E+02 0.422E+01 -.608E+01 0.191E+01 0.246E-03 -.933E-03 -.180E-03 -.625E+02 -.183E+02 0.470E+02 0.695E+02 0.180E+02 -.507E+02 -.695E+01 0.406E+00 0.364E+01 -.939E-03 0.474E-03 0.249E-04 0.625E+02 -.183E+02 -.470E+02 -.695E+02 0.180E+02 0.507E+02 0.695E+01 0.406E+00 -.364E+01 0.939E-03 0.474E-03 -.249E-04 0.625E+02 0.183E+02 -.470E+02 -.695E+02 -.180E+02 0.507E+02 0.695E+01 -.406E+00 -.364E+01 0.939E-03 -.474E-03 -.249E-04 -.625E+02 0.183E+02 0.470E+02 0.695E+02 -.180E+02 -.507E+02 -.695E+01 -.406E+00 0.364E+01 -.939E-03 -.474E-03 0.249E-04 -.200E+02 -.454E+02 -.242E+02 0.213E+02 0.489E+02 0.310E+02 -.137E+01 -.351E+01 -.688E+01 -.726E-03 0.364E-03 0.814E-04 0.200E+02 -.454E+02 0.242E+02 -.213E+02 0.489E+02 -.310E+02 0.137E+01 -.351E+01 0.688E+01 0.725E-03 0.364E-03 -.814E-04 0.200E+02 0.454E+02 0.242E+02 -.213E+02 -.489E+02 -.310E+02 0.137E+01 0.351E+01 0.688E+01 0.726E-03 -.364E-03 -.814E-04 -.200E+02 0.454E+02 -.242E+02 0.213E+02 -.489E+02 0.310E+02 -.137E+01 0.351E+01 -.688E+01 -.725E-03 -.364E-03 0.814E-04 -.529E+02 0.272E+02 0.653E+02 0.586E+02 -.278E+02 -.715E+02 -.564E+01 0.560E+00 0.616E+01 -.433E-03 0.148E-02 -.886E-04 0.529E+02 0.272E+02 -.653E+02 -.586E+02 -.278E+02 0.715E+02 0.564E+01 0.560E+00 -.616E+01 0.433E-03 0.148E-02 0.886E-04 0.529E+02 -.272E+02 -.653E+02 -.586E+02 0.278E+02 0.715E+02 0.564E+01 -.560E+00 -.616E+01 0.433E-03 -.148E-02 0.886E-04 -.529E+02 -.272E+02 0.653E+02 0.586E+02 0.278E+02 -.715E+02 -.564E+01 -.560E+00 0.616E+01 -.433E-03 -.148E-02 -.886E-04 -.304E+02 0.489E+02 -.234E+02 0.331E+02 -.528E+02 0.298E+02 -.264E+01 0.389E+01 -.640E+01 -.510E-04 0.992E-03 -.278E-03 0.304E+02 0.489E+02 0.234E+02 -.331E+02 -.528E+02 -.298E+02 0.264E+01 0.389E+01 0.640E+01 0.510E-04 0.992E-03 0.278E-03 0.304E+02 -.489E+02 0.234E+02 -.331E+02 0.528E+02 -.298E+02 0.264E+01 -.389E+01 0.640E+01 0.510E-04 -.992E-03 0.278E-03 -.304E+02 -.489E+02 -.234E+02 0.331E+02 0.528E+02 0.298E+02 -.264E+01 -.389E+01 -.640E+01 -.510E-04 -.992E-03 -.278E-03 -.254E+01 0.802E+02 -.257E+01 0.321E+01 -.879E+02 0.193E+01 -.701E+00 0.768E+01 0.637E+00 0.387E-03 0.423E-03 0.853E-04 0.254E+01 0.802E+02 0.257E+01 -.321E+01 -.879E+02 -.193E+01 0.701E+00 0.768E+01 -.637E+00 -.387E-03 0.423E-03 -.853E-04 0.254E+01 -.802E+02 0.257E+01 -.321E+01 0.879E+02 -.193E+01 0.701E+00 -.768E+01 -.637E+00 -.387E-03 -.423E-03 -.853E-04 -.254E+01 -.802E+02 -.257E+01 0.321E+01 0.879E+02 0.193E+01 -.701E+00 -.768E+01 0.637E+00 0.387E-03 -.423E-03 0.853E-04 0.463E+02 -.114E+02 0.214E+02 -.530E+02 0.132E+02 -.252E+02 0.677E+01 -.184E+01 0.380E+01 -.404E-03 0.797E-03 0.164E-03 -.463E+02 -.114E+02 -.214E+02 0.530E+02 0.132E+02 0.252E+02 -.677E+01 -.184E+01 -.380E+01 0.404E-03 0.797E-03 -.164E-03 -.463E+02 0.114E+02 -.214E+02 0.530E+02 -.132E+02 0.252E+02 -.677E+01 0.184E+01 -.380E+01 0.404E-03 -.797E-03 -.164E-03 0.463E+02 0.114E+02 0.214E+02 -.530E+02 -.132E+02 -.252E+02 0.677E+01 0.184E+01 0.380E+01 -.404E-03 -.797E-03 0.164E-03 -.593E+02 0.251E-06 0.154E+02 0.664E+02 0.167E-06 -.179E+02 -.707E+01 -.853E-13 0.245E+01 -.152E-02 0.121E-07 -.291E-03 0.593E+02 -.251E-06 -.154E+02 -.664E+02 -.167E-06 0.179E+02 0.707E+01 0.853E-13 -.245E+01 0.152E-02 -.121E-07 0.291E-03 0.133E+02 -.110E-06 -.800E+02 -.137E+02 -.119E-07 0.882E+02 0.419E+00 0.279E-12 -.814E+01 -.120E-02 0.138E-07 -.202E-03 -.133E+02 0.110E-06 0.800E+02 0.137E+02 0.119E-07 -.882E+02 -.419E+00 -.279E-12 0.814E+01 0.120E-02 -.138E-07 0.202E-03 ----------------------------------------------------------------------------------------------- -.847E-10 -.923E-10 0.153E-10 0.639E-13 0.109E-13 0.483E-12 0.133E-13 -.275E-13 0.160E-13 -.399E-11 -.163E-10 0.203E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43972 -0.00000 3.87590 0.011313 0.000000 -0.002356 5.53142 -0.00000 5.47770 -0.011313 -0.000000 0.002356 2.92328 -0.00000 8.85305 0.000292 -0.000000 0.003634 16.04786 -0.00000 0.50055 -0.000292 0.000000 -0.003634 23.00492 4.92295 7.79140 0.004768 0.002755 0.000647 15.86190 4.92295 1.34274 -0.004768 0.002755 -0.000647 5.91406 3.07976 1.45247 -0.004768 -0.002755 -0.000647 13.05708 3.07976 7.90113 0.004768 -0.002755 0.000647 9.48557 -0.00000 4.67680 -0.000000 0.000000 0.000000 0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.51165 4.00135 4.73167 -0.000000 0.000000 0.000000 14.45949 4.00135 4.62193 -0.000000 0.000000 0.000000 19.70031 4.01199 2.14693 -0.001698 -0.009526 -0.003959 19.16652 4.01199 6.98720 0.001698 -0.009526 0.003959 9.21867 3.99072 7.09694 0.001698 0.009526 0.003959 9.75247 3.99072 2.25666 -0.001698 0.009526 -0.003959 21.33127 5.26350 4.71187 0.021021 0.003310 0.022532 17.53555 5.26350 4.42226 -0.021021 0.003310 -0.022532 7.58771 2.73921 4.53200 -0.021021 -0.003310 -0.022532 11.38343 2.73921 4.82160 0.021021 -0.003310 0.022532 17.04328 2.75048 9.26403 -0.059219 -0.067963 0.036899 21.82354 2.75048 -0.12990 0.059219 -0.067963 -0.036899 11.87570 5.25223 -0.02016 0.059219 0.067963 -0.036899 7.09544 5.25223 9.37376 -0.059219 0.067963 0.036899 3.91123 -0.00000 2.54014 0.002611 -0.000000 0.007383 15.05991 -0.00000 6.81346 -0.002611 0.000000 -0.007383 2.23151 -0.00000 5.74944 0.017895 -0.000000 0.012812 16.73963 -0.00000 3.60416 -0.017895 0.000000 -0.012812 23.43261 6.21081 1.02883 -0.003326 -0.002488 -0.002658 15.43421 6.21081 8.10531 0.003326 -0.002488 0.002658 5.48637 1.79189 8.21504 0.003326 0.002488 0.002658 13.48477 1.79189 1.13856 -0.003326 0.002488 -0.002658 20.43988 3.86385 8.57317 -0.036418 0.025374 -0.027071 18.42694 3.86385 0.56096 0.036418 0.025374 0.027071 8.47910 4.13886 0.67070 0.036418 -0.025374 0.027071 10.49204 4.13886 8.68290 -0.036418 -0.025374 -0.027071 20.92808 4.15512 3.81900 -0.013242 0.003554 0.006186 17.93874 4.15512 5.31513 0.013242 0.003554 -0.006186 7.99090 3.84759 5.42487 0.013242 -0.003554 -0.006186 10.98024 3.84759 3.92873 -0.013242 -0.003554 0.006186 20.74739 5.07979 6.05525 -0.013625 -0.005863 -0.012895 18.11943 5.07979 3.07888 0.013625 -0.005863 0.012895 8.17159 2.92292 3.18862 0.013625 0.005863 0.012895 10.79955 2.92292 6.16498 -0.013625 0.005863 -0.012895 20.89060 6.57630 4.12028 -0.031569 0.002793 -0.005748 17.97622 6.57630 5.01386 0.031569 0.002793 0.005748 8.02838 1.42641 5.12359 0.031569 -0.002793 0.005748 10.94276 1.42641 4.23001 -0.031569 -0.002793 -0.005748 20.37824 1.45058 8.86513 -0.007632 0.029543 0.009461 18.48858 1.45058 0.26901 0.007632 0.029543 -0.009461 8.54074 6.55213 0.37874 0.007632 -0.029543 -0.009461 10.43040 6.55213 8.97486 -0.007632 -0.029543 0.009461 21.29052 2.95188 1.24716 -0.038951 0.008420 0.033487 17.57630 2.95188 7.88698 0.038951 0.008420 -0.033487 7.62846 5.05083 7.99671 0.038951 -0.008420 -0.033487 11.34268 5.05083 1.35689 -0.038951 -0.008420 0.033487 22.81743 5.33595 4.82043 0.026813 -0.010033 0.000071 16.04940 5.33595 4.31370 -0.026813 -0.010033 -0.000071 6.10156 2.66676 4.42343 -0.026813 0.010033 -0.000071 12.86958 2.66676 4.93017 0.026813 0.010033 0.000071 3.39746 2.68750 0.10652 0.014285 0.005564 0.004296 15.57368 2.68750 9.24708 -0.014285 0.005564 -0.004296 25.52152 5.31521 9.13735 -0.014285 -0.005564 -0.004296 13.34530 5.31521 -0.00321 0.014285 -0.005564 0.004296 0.76261 -0.00000 1.93016 0.018186 -0.000000 0.002793 18.20853 -0.00000 7.42344 -0.018186 0.000000 -0.002793 10.01345 -0.00000 6.63856 0.012381 -0.000000 0.001880 8.95769 -0.00000 2.71504 -0.012381 0.000000 -0.001880 3.64039 2.72469 6.10217 -0.003474 0.000962 0.021828 15.33075 2.72469 3.25143 0.003474 0.000962 -0.021828 25.27859 5.27802 3.14169 0.003474 -0.000962 -0.021828 13.58823 5.27802 5.99244 -0.003474 -0.000962 0.021828 20.43065 5.83270 1.47815 0.002738 -0.005685 0.010178 18.43617 5.83270 7.65599 -0.002738 -0.005685 -0.010178 8.48833 2.17001 7.76572 -0.002738 0.005685 -0.010178 10.48281 2.17001 1.58788 0.002738 0.005685 0.010178 19.81388 2.18202 6.22322 0.017398 0.037030 -0.002899 19.05294 2.18202 2.91091 -0.017398 0.037030 0.002899 9.10510 5.82069 3.02065 -0.017398 -0.037030 0.002899 9.86604 5.82069 6.33295 0.017398 -0.037030 -0.002899 3.61063 3.00093 3.18239 -0.002938 -0.009626 0.000208 15.36051 3.00093 6.17121 0.002938 -0.009626 -0.000208 25.30835 5.00178 6.06148 0.002938 0.009626 -0.000208 13.55847 5.00178 3.07265 -0.002938 0.009626 0.000208 12.27821 -0.00000 7.93185 0.015237 0.000000 -0.016147 6.69292 -0.00000 1.42175 -0.015237 -0.000000 0.016147 1.73274 -0.00000 2.09723 -0.030559 -0.000000 0.000084 17.23840 -0.00000 7.25637 0.030559 0.000000 -0.000084 0.33958 -0.00000 2.80477 -0.017363 -0.000000 0.005539 18.63156 -0.00000 6.54883 0.017363 0.000000 -0.005539 10.92801 -0.00000 7.04257 -0.003567 0.000000 -0.015445 8.04313 -0.00000 2.31103 0.003567 -0.000000 0.015445 9.41706 -0.00000 7.40534 -0.012165 -0.000000 0.004220 9.55408 -0.00000 1.94826 0.012165 0.000000 -0.004220 4.25084 2.42617 6.84403 -0.000061 0.000002 -0.007413 14.72030 2.42617 2.50957 0.000061 0.000002 0.007413 24.66815 5.57654 2.39984 0.000061 -0.000002 0.007413 14.19868 5.57654 6.73430 -0.000061 -0.000002 -0.007413 3.10575 1.92366 5.86381 0.006151 -0.006366 0.008193 15.86539 1.92366 3.48979 -0.006151 -0.006366 -0.008193 25.81324 6.07904 3.38005 -0.006151 0.006366 -0.008193 13.05359 6.07904 5.75408 0.006151 0.006366 0.008193 21.31635 5.78420 1.04167 0.001244 0.002085 0.000654 17.55047 5.78420 8.09246 -0.001244 0.002085 -0.000654 7.60263 2.21851 8.20220 -0.001244 -0.002085 -0.000654 11.36851 2.21851 1.15140 0.001244 -0.002085 0.000654 20.62542 6.27167 2.34243 -0.009651 0.002257 -0.004430 18.24141 6.27167 6.79171 0.009651 0.002257 0.004430 8.29356 1.73104 6.90144 0.009651 -0.002257 0.004430 10.67757 1.73104 2.45216 -0.009651 -0.002257 -0.004430 20.48830 2.11350 5.52218 -0.012270 0.006279 0.002078 18.37852 2.11350 3.61195 0.012270 0.006279 -0.002078 8.43068 5.88921 3.72169 0.012270 -0.006279 -0.002078 10.54046 5.88921 5.63191 -0.012270 -0.006279 0.002078 20.16601 1.69678 7.00780 0.008393 -0.021409 -0.007333 18.70082 1.69678 2.12633 -0.008393 -0.021409 0.007333 8.75298 6.30593 2.23606 -0.008393 0.021409 0.007333 10.21816 6.30593 7.11754 0.008393 0.021409 -0.007333 3.69162 2.01863 3.09509 -0.002702 0.004142 0.003519 15.27952 2.01863 6.25851 0.002702 0.004142 -0.003519 25.22736 5.98408 6.14877 0.002702 -0.004142 -0.003519 13.63946 5.98408 2.98536 -0.002702 -0.004142 0.003519 22.66653 3.21622 2.49080 0.010909 -0.007711 0.009433 16.20029 3.21622 6.64334 -0.010909 -0.007711 -0.009433 6.25245 4.78649 6.75307 -0.010909 0.007711 -0.009433 12.71869 4.78649 2.60053 0.010909 0.007711 0.009433 13.22562 -0.00000 7.63458 -0.011022 -0.000000 0.002632 5.74552 -0.00000 1.71902 0.011022 0.000000 -0.002632 12.25477 -0.00000 8.91240 0.006175 -0.000000 0.000267 6.71637 -0.00000 0.44120 -0.006175 0.000000 -0.000267 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7287399055 eV energy without entropy= -689.7287399055 energy(sigma->0) = -689.72873991 d Force = 0.2762646E-04[-0.738E-03, 0.793E-03] d Energy =-0.7971766E-04 0.107E-03 d Force = 0.5021557E+00[ 0.502E+00, 0.502E+00] d Ewald = 0.1085997E+01-0.584E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.4538540E-03 (-0.1918750E-01) number of electron 560.0000023 magnetization augmentation part 35.0952563 magnetization free energy = -0.677339347829E+03 energy without entropy= -0.677339347829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3087119E-03 (-0.4143570E-03) number of electron 560.0000023 magnetization augmentation part 35.0934943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9601 0.9601 free energy = -0.677339656540E+03 energy without entropy= -0.677339656540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3951530E-04 (-0.1186871E-04) number of electron 560.0000023 magnetization augmentation part 35.0926172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4376 1.0881 1.7870 free energy = -0.677339617025E+03 energy without entropy= -0.677339617025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1362540E-04 (-0.7158393E-05) number of electron 560.0000023 magnetization augmentation part 35.0926661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 2.1847 0.9685 0.9685 free energy = -0.677339603400E+03 energy without entropy= -0.677339603400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.1035150E-05 (-0.1058282E-05) number of electron 560.0000023 magnetization augmentation part 35.0926661 magnetization free energy = -0.677339602365E+03 energy without entropy= -0.677339602365E+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 -35.4936 2 -35.4936 3 -35.1316 4 -35.1316 5 -35.0383 6 -35.0383 7 -35.0383 8 -35.0383 9 -39.0976 10 -39.1612 11 -39.0275 12 -39.0275 13 -39.0384 14 -39.0384 15 -39.0384 16 -39.0384 17 -95.1252 18 -95.1252 19 -95.1252 20 -95.1252 21 -94.8517 22 -94.8517 23 -94.8517 24 -94.8517 25 -93.8611 26 -93.8611 27 -93.3376 28 -93.3376 29 -93.2209 30 -93.2209 31 -93.2209 32 -93.2209 33 -74.4200 34 -74.4200 35 -74.4200 36 -74.4200 37 -74.6229 38 -74.6229 39 -74.6229 40 -74.6229 41 -74.6139 42 -74.6140 43 -74.6139 44 -74.6140 45 -74.8055 46 -74.8055 47 -74.8055 48 -74.8055 49 -74.5943 50 -74.5943 51 -74.5943 52 -74.5943 53 -74.5122 54 -74.5122 55 -74.5122 56 -74.5122 57 -74.6952 58 -74.6951 59 -74.6952 60 -74.6951 61 -74.1731 62 -74.1731 63 -74.1731 64 -74.1731 65 -75.1689 66 -75.1689 67 -74.8459 68 -74.8459 69 -75.0892 70 -75.0892 71 -75.0892 72 -75.0892 73 -74.8583 74 -74.8583 75 -74.8583 76 -74.8583 77 -75.2839 78 -75.2839 79 -75.2839 80 -75.2839 81 -75.1187 82 -75.1187 83 -75.1187 84 -75.1187 85 -75.0473 86 -75.0473 87 -38.6855 88 -38.6855 89 -39.0724 90 -39.0724 91 -37.9999 92 -37.9999 93 -38.9290 94 -38.9290 95 -38.2464 96 -38.2464 97 -38.2464 98 -38.2464 99 -38.5569 100 -38.5569 101 -38.5569 102 -38.5569 103 -38.2655 104 -38.2655 105 -38.2655 106 -38.2655 107 -38.4925 108 -38.4925 109 -38.4925 110 -38.4925 111 -39.0410 112 -39.0410 113 -39.0410 114 -39.0410 115 -38.7317 116 -38.7317 117 -38.7317 118 -38.7317 119 -38.6153 120 -38.6152 121 -38.6153 122 -38.6152 123 -38.4675 124 -38.4675 125 -38.4675 126 -38.4675 127 -38.5567 128 -38.5567 129 -38.7195 130 -38.7195 E-fermi : -0.2216 XC(G=0): -8.5484 alpha+bet : -7.7371 Fermi energy: -0.2216418133 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2109 2.00000 2 -28.2109 2.00000 3 -27.8660 2.00000 4 -27.8660 2.00000 5 -27.7681 2.00000 6 -27.7681 2.00000 7 -27.7620 2.00000 8 -27.7619 2.00000 9 -23.5568 2.00000 10 -23.5477 2.00000 11 -23.4919 2.00000 12 -23.4888 2.00000 13 -23.2623 2.00000 14 -23.2567 2.00000 15 -23.2016 2.00000 16 -23.1971 2.00000 17 -20.0605 2.00000 18 -20.0364 2.00000 19 -19.9952 2.00000 20 -19.9746 2.00000 21 -19.9152 2.00000 22 -19.8904 2.00000 23 -19.8874 2.00000 24 -19.8873 2.00000 25 -19.8113 2.00000 26 -19.7962 2.00000 27 -19.7949 2.00000 28 -19.7914 2.00000 29 -19.7022 2.00000 30 -19.6986 2.00000 31 -19.6799 2.00000 32 -19.6757 2.00000 33 -19.6667 2.00000 34 -19.6475 2.00000 35 -19.6448 2.00000 36 -19.6392 2.00000 37 -19.4090 2.00000 38 -19.3669 2.00000 39 -19.3518 2.00000 40 -19.3464 2.00000 41 -19.3189 2.00000 42 -19.3181 2.00000 43 -19.3002 2.00000 44 -19.2961 2.00000 45 -19.2796 2.00000 46 -19.2765 2.00000 47 -19.2176 2.00000 48 -19.2134 2.00000 49 -19.1936 2.00000 50 -19.1513 2.00000 51 -19.1057 2.00000 52 -19.0880 2.00000 53 -19.0841 2.00000 54 -19.0701 2.00000 55 -19.0261 2.00000 56 -19.0232 2.00000 57 -19.0208 2.00000 58 -19.0048 2.00000 59 -18.9620 2.00000 60 -18.9393 2.00000 61 -18.9032 2.00000 62 -18.8774 2.00000 63 -13.5171 2.00000 64 -13.5156 2.00000 65 -12.9764 2.00000 66 -12.9704 2.00000 67 -12.9169 2.00000 68 -12.9141 2.00000 69 -12.8383 2.00000 70 -12.8350 2.00000 71 -11.7148 2.00000 72 -11.7148 2.00000 73 -11.7118 2.00000 74 -11.7101 2.00000 75 -11.6850 2.00000 76 -11.6849 2.00000 77 -11.4001 2.00000 78 -11.3963 2.00000 79 -11.3709 2.00000 80 -11.3667 2.00000 81 -11.3623 2.00000 82 -11.3610 2.00000 83 -11.3418 2.00000 84 -11.3364 2.00000 85 -11.3130 2.00000 86 -11.3090 2.00000 87 -11.2840 2.00000 88 -11.2801 2.00000 89 -11.2575 2.00000 90 -11.2539 2.00000 91 -11.2528 2.00000 92 -11.2526 2.00000 93 -11.2415 2.00000 94 -11.2399 2.00000 95 -9.5942 2.00000 96 -9.4235 2.00000 97 -9.3911 2.00000 98 -9.2409 2.00000 99 -9.2208 2.00000 100 -9.0023 2.00000 101 -8.9944 2.00000 102 -8.8425 2.00000 103 -8.1015 2.00000 104 -7.9734 2.00000 105 -7.8916 2.00000 106 -7.8448 2.00000 107 -7.8305 2.00000 108 -7.8119 2.00000 109 -7.7651 2.00000 110 -7.7524 2.00000 111 -7.7281 2.00000 112 -7.6403 2.00000 113 -7.6362 2.00000 114 -7.6174 2.00000 115 -7.5764 2.00000 116 -7.5545 2.00000 117 -7.5417 2.00000 118 -7.5083 2.00000 119 -7.4707 2.00000 120 -7.4626 2.00000 121 -7.4038 2.00000 122 -7.3242 2.00000 123 -7.3202 2.00000 124 -7.1995 2.00000 125 -7.1305 2.00000 126 -7.1144 2.00000 127 -7.0908 2.00000 128 -7.0187 2.00000 129 -6.9145 2.00000 130 -6.8807 2.00000 131 -6.7803 2.00000 132 -6.7705 2.00000 133 -6.7377 2.00000 134 -6.7207 2.00000 135 -6.6788 2.00000 136 -6.6314 2.00000 137 -6.5286 2.00000 138 -6.5144 2.00000 139 -6.5051 2.00000 140 -6.3905 2.00000 141 -6.3762 2.00000 142 -6.3660 2.00000 143 -6.2415 2.00000 144 -6.2337 2.00000 145 -6.0868 2.00000 146 -6.0847 2.00000 147 -5.8940 2.00000 148 -5.8548 2.00000 149 -5.4927 2.00000 150 -5.4563 2.00000 151 -5.3117 2.00000 152 -5.2897 2.00000 153 -5.0879 2.00000 154 -5.0301 2.00000 155 -5.0241 2.00000 156 -4.9728 2.00000 157 -4.9585 2.00000 158 -4.8076 2.00000 159 -4.6979 2.00000 160 -4.6811 2.00000 161 -4.6779 2.00000 162 -4.5799 2.00000 163 -4.5547 2.00000 164 -4.5109 2.00000 165 -4.4776 2.00000 166 -4.4457 2.00000 167 -4.2936 2.00000 168 -4.2795 2.00000 169 -3.9297 2.00000 170 -3.8525 2.00000 171 -3.8284 2.00000 172 -3.7863 2.00000 173 -3.7559 2.00000 174 -3.7307 2.00000 175 -3.6517 2.00000 176 -3.6186 2.00000 177 -3.6024 2.00000 178 -3.5817 2.00000 179 -3.5417 2.00000 180 -3.4899 2.00000 181 -3.4013 2.00000 182 -3.3961 2.00000 183 -3.3936 2.00000 184 -3.3746 2.00000 185 -3.3292 2.00000 186 -3.3181 2.00000 187 -3.2939 2.00000 188 -3.2585 2.00000 189 -3.2579 2.00000 190 -3.2357 2.00000 191 -3.1772 2.00000 192 -3.1281 2.00000 193 -3.1064 2.00000 194 -3.0838 2.00000 195 -3.0528 2.00000 196 -2.9799 2.00000 197 -2.9748 2.00000 198 -2.9579 2.00000 199 -2.9466 2.00000 200 -2.8914 2.00000 201 -2.8769 2.00000 202 -2.8014 2.00000 203 -2.7410 2.00000 204 -2.7316 2.00000 205 -2.7205 2.00000 206 -2.6922 2.00000 207 -2.6734 2.00000 208 -2.6561 2.00000 209 -2.5432 2.00000 210 -2.5274 2.00000 211 -2.4300 2.00000 212 -2.3991 2.00000 213 -2.3897 2.00000 214 -2.3833 2.00000 215 -2.3130 2.00000 216 -2.3110 2.00000 217 -2.2957 2.00000 218 -2.2416 2.00000 219 -2.2132 2.00000 220 -2.1426 2.00000 221 -2.0809 2.00000 222 -2.0807 2.00000 223 -2.0585 2.00000 224 -1.9310 2.00000 225 -1.9275 2.00000 226 -1.9181 2.00000 227 -1.9065 2.00000 228 -1.8815 2.00000 229 -1.6851 2.00000 230 -1.6808 2.00000 231 -1.6648 2.00000 232 -1.6559 2.00000 233 -1.6206 2.00000 234 -1.6163 2.00000 235 -1.5351 2.00000 236 -1.5071 2.00000 237 -1.4212 2.00000 238 -1.4209 2.00000 239 -1.3988 2.00000 240 -1.3430 2.00000 241 -1.3138 2.00000 242 -1.3075 2.00000 243 -1.3056 2.00000 244 -1.3008 2.00000 245 -1.2701 2.00000 246 -1.2258 2.00000 247 -1.2226 2.00000 248 -1.1969 2.00000 249 -1.1966 2.00000 250 -1.1707 2.00000 251 -1.1433 2.00000 252 -1.1101 2.00000 253 -1.1048 2.00000 254 -1.0788 2.00000 255 -1.0751 2.00000 256 -1.0620 2.00000 257 -1.0395 2.00000 258 -1.0290 2.00000 259 -1.0274 2.00000 260 -1.0090 2.00000 261 -0.9892 2.00000 262 -0.9828 2.00000 263 -0.9744 2.00000 264 -0.9722 2.00000 265 -0.9680 2.00000 266 -0.9563 2.00000 267 -0.9024 2.00000 268 -0.8881 2.00000 269 -0.8697 2.00000 270 -0.8513 2.00000 271 -0.8047 2.00000 272 -0.8039 2.00000 273 -0.8027 2.00000 274 -0.7752 2.00000 275 -0.7034 2.00000 276 -0.7025 2.00000 277 -0.6990 2.00000 278 -0.6892 2.00000 279 -0.4878 2.00000 280 -0.4777 2.00000 281 4.4811 0.00000 282 5.6238 0.00000 283 5.7963 0.00000 284 6.1155 0.00000 285 6.2230 0.00000 286 6.3838 0.00000 287 6.4586 0.00000 288 6.5023 0.00000 289 6.6434 0.00000 290 6.7538 0.00000 291 6.8381 0.00000 292 6.9322 0.00000 293 6.9856 0.00000 294 7.0267 0.00000 295 7.1662 0.00000 296 7.1707 0.00000 297 7.1722 0.00000 298 7.2728 0.00000 299 7.3823 0.00000 300 7.4776 0.00000 301 7.5060 0.00000 302 7.5208 0.00000 303 7.5841 0.00000 304 7.6000 0.00000 305 7.6006 0.00000 306 7.6125 0.00000 307 7.6383 0.00000 308 7.7413 0.00000 309 7.7563 0.00000 310 7.8069 0.00000 311 7.8346 0.00000 312 7.8378 0.00000 313 7.8718 0.00000 314 7.9569 0.00000 315 7.9622 0.00000 316 7.9644 0.00000 317 7.9987 0.00000 318 8.0077 0.00000 319 8.0290 0.00000 320 8.0733 0.00000 321 8.0931 0.00000 322 8.1115 0.00000 323 8.1580 0.00000 324 8.2334 0.00000 325 8.2701 0.00000 326 8.2739 0.00000 327 8.2838 0.00000 328 8.3191 0.00000 329 8.3856 0.00000 330 8.4291 0.00000 331 8.4634 0.00000 332 8.5079 0.00000 333 8.5257 0.00000 334 8.5320 0.00000 335 8.5367 0.00000 336 8.5742 0.00000 337 8.6111 0.00000 338 8.6219 0.00000 339 8.7106 0.00000 340 8.7259 0.00000 341 8.7455 0.00000 342 8.7551 0.00000 343 8.7893 0.00000 344 8.8088 0.00000 345 8.8115 0.00000 346 8.8669 0.00000 347 8.9008 0.00000 348 8.9437 0.00000 349 8.9600 0.00000 350 9.0341 0.00000 351 9.0527 0.00000 352 9.0624 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2109 2.00000 2 -28.2109 2.00000 3 -27.8660 2.00000 4 -27.8660 2.00000 5 -27.7681 2.00000 6 -27.7681 2.00000 7 -27.7619 2.00000 8 -27.7619 2.00000 9 -23.5560 2.00000 10 -23.5485 2.00000 11 -23.4927 2.00000 12 -23.4880 2.00000 13 -23.2628 2.00000 14 -23.2563 2.00000 15 -23.2012 2.00000 16 -23.1976 2.00000 17 -20.0604 2.00000 18 -20.0358 2.00000 19 -19.9955 2.00000 20 -19.9761 2.00000 21 -19.9115 2.00000 22 -19.8918 2.00000 23 -19.8882 2.00000 24 -19.8872 2.00000 25 -19.8124 2.00000 26 -19.7974 2.00000 27 -19.7941 2.00000 28 -19.7915 2.00000 29 -19.7007 2.00000 30 -19.6999 2.00000 31 -19.6834 2.00000 32 -19.6724 2.00000 33 -19.6650 2.00000 34 -19.6500 2.00000 35 -19.6433 2.00000 36 -19.6393 2.00000 37 -19.4066 2.00000 38 -19.3691 2.00000 39 -19.3520 2.00000 40 -19.3482 2.00000 41 -19.3235 2.00000 42 -19.3137 2.00000 43 -19.2991 2.00000 44 -19.2976 2.00000 45 -19.2797 2.00000 46 -19.2740 2.00000 47 -19.2242 2.00000 48 -19.2097 2.00000 49 -19.1855 2.00000 50 -19.1571 2.00000 51 -19.1046 2.00000 52 -19.0883 2.00000 53 -19.0837 2.00000 54 -19.0710 2.00000 55 -19.0258 2.00000 56 -19.0235 2.00000 57 -19.0213 2.00000 58 -19.0041 2.00000 59 -18.9620 2.00000 60 -18.9392 2.00000 61 -18.9032 2.00000 62 -18.8776 2.00000 63 -13.5164 2.00000 64 -13.5163 2.00000 65 -12.9737 2.00000 66 -12.9732 2.00000 67 -12.9157 2.00000 68 -12.9153 2.00000 69 -12.8367 2.00000 70 -12.8363 2.00000 71 -11.7151 2.00000 72 -11.7147 2.00000 73 -11.7113 2.00000 74 -11.7106 2.00000 75 -11.6850 2.00000 76 -11.6849 2.00000 77 -11.3984 2.00000 78 -11.3982 2.00000 79 -11.3705 2.00000 80 -11.3702 2.00000 81 -11.3599 2.00000 82 -11.3596 2.00000 83 -11.3398 2.00000 84 -11.3397 2.00000 85 -11.3108 2.00000 86 -11.3108 2.00000 87 -11.2820 2.00000 88 -11.2819 2.00000 89 -11.2562 2.00000 90 -11.2558 2.00000 91 -11.2528 2.00000 92 -11.2526 2.00000 93 -11.2407 2.00000 94 -11.2406 2.00000 95 -9.5820 2.00000 96 -9.4569 2.00000 97 -9.3755 2.00000 98 -9.2579 2.00000 99 -9.1734 2.00000 100 -9.0566 2.00000 101 -8.9592 2.00000 102 -8.8503 2.00000 103 -8.0925 2.00000 104 -7.9749 2.00000 105 -7.9300 2.00000 106 -7.8305 2.00000 107 -7.8160 2.00000 108 -7.8058 2.00000 109 -7.7626 2.00000 110 -7.7620 2.00000 111 -7.6986 2.00000 112 -7.6967 2.00000 113 -7.5926 2.00000 114 -7.5874 2.00000 115 -7.5761 2.00000 116 -7.5723 2.00000 117 -7.5349 2.00000 118 -7.5296 2.00000 119 -7.4707 2.00000 120 -7.4621 2.00000 121 -7.3915 2.00000 122 -7.3400 2.00000 123 -7.2796 2.00000 124 -7.2143 2.00000 125 -7.1588 2.00000 126 -7.1236 2.00000 127 -7.0941 2.00000 128 -7.0788 2.00000 129 -6.8604 2.00000 130 -6.8515 2.00000 131 -6.8126 2.00000 132 -6.7696 2.00000 133 -6.7276 2.00000 134 -6.6811 2.00000 135 -6.6798 2.00000 136 -6.6306 2.00000 137 -6.5665 2.00000 138 -6.5319 2.00000 139 -6.4835 2.00000 140 -6.3933 2.00000 141 -6.3766 2.00000 142 -6.3666 2.00000 143 -6.2375 2.00000 144 -6.2353 2.00000 145 -6.0935 2.00000 146 -6.0761 2.00000 147 -5.8858 2.00000 148 -5.8633 2.00000 149 -5.4809 2.00000 150 -5.4643 2.00000 151 -5.3311 2.00000 152 -5.2862 2.00000 153 -5.0657 2.00000 154 -5.0511 2.00000 155 -5.0217 2.00000 156 -4.9696 2.00000 157 -4.8955 2.00000 158 -4.8648 2.00000 159 -4.7040 2.00000 160 -4.6968 2.00000 161 -4.6114 2.00000 162 -4.5888 2.00000 163 -4.5500 2.00000 164 -4.5356 2.00000 165 -4.4749 2.00000 166 -4.4649 2.00000 167 -4.3013 2.00000 168 -4.2762 2.00000 169 -3.9400 2.00000 170 -3.8676 2.00000 171 -3.8072 2.00000 172 -3.7846 2.00000 173 -3.7526 2.00000 174 -3.7218 2.00000 175 -3.6725 2.00000 176 -3.6470 2.00000 177 -3.5829 2.00000 178 -3.5737 2.00000 179 -3.5396 2.00000 180 -3.5124 2.00000 181 -3.4010 2.00000 182 -3.3950 2.00000 183 -3.3757 2.00000 184 -3.3591 2.00000 185 -3.3158 2.00000 186 -3.3105 2.00000 187 -3.2962 2.00000 188 -3.2885 2.00000 189 -3.2497 2.00000 190 -3.2299 2.00000 191 -3.1857 2.00000 192 -3.1069 2.00000 193 -3.1004 2.00000 194 -3.0716 2.00000 195 -3.0510 2.00000 196 -3.0227 2.00000 197 -3.0121 2.00000 198 -2.9691 2.00000 199 -2.9256 2.00000 200 -2.8706 2.00000 201 -2.8365 2.00000 202 -2.8235 2.00000 203 -2.7284 2.00000 204 -2.7278 2.00000 205 -2.7102 2.00000 206 -2.6978 2.00000 207 -2.6749 2.00000 208 -2.6602 2.00000 209 -2.5534 2.00000 210 -2.5203 2.00000 211 -2.4222 2.00000 212 -2.4195 2.00000 213 -2.3680 2.00000 214 -2.3626 2.00000 215 -2.3219 2.00000 216 -2.3096 2.00000 217 -2.3003 2.00000 218 -2.2684 2.00000 219 -2.2274 2.00000 220 -2.1206 2.00000 221 -2.0994 2.00000 222 -2.0670 2.00000 223 -2.0476 2.00000 224 -1.9365 2.00000 225 -1.9328 2.00000 226 -1.9208 2.00000 227 -1.9044 2.00000 228 -1.8918 2.00000 229 -1.6841 2.00000 230 -1.6814 2.00000 231 -1.6544 2.00000 232 -1.6461 2.00000 233 -1.6357 2.00000 234 -1.5869 2.00000 235 -1.5269 2.00000 236 -1.5256 2.00000 237 -1.4369 2.00000 238 -1.4175 2.00000 239 -1.3972 2.00000 240 -1.3377 2.00000 241 -1.3347 2.00000 242 -1.3106 2.00000 243 -1.2890 2.00000 244 -1.2821 2.00000 245 -1.2673 2.00000 246 -1.2373 2.00000 247 -1.2282 2.00000 248 -1.2200 2.00000 249 -1.1839 2.00000 250 -1.1537 2.00000 251 -1.1460 2.00000 252 -1.1186 2.00000 253 -1.1124 2.00000 254 -1.1063 2.00000 255 -1.0662 2.00000 256 -1.0646 2.00000 257 -1.0550 2.00000 258 -1.0239 2.00000 259 -1.0142 2.00000 260 -0.9985 2.00000 261 -0.9983 2.00000 262 -0.9771 2.00000 263 -0.9645 2.00000 264 -0.9612 2.00000 265 -0.9416 2.00000 266 -0.9252 2.00000 267 -0.9198 2.00000 268 -0.9071 2.00000 269 -0.8760 2.00000 270 -0.8614 2.00000 271 -0.8393 2.00000 272 -0.8044 2.00000 273 -0.8042 2.00000 274 -0.7702 2.00000 275 -0.7178 2.00000 276 -0.7055 2.00000 277 -0.6938 2.00000 278 -0.6509 2.00000 279 -0.4967 2.00000 280 -0.4861 2.00000 281 4.8380 0.00000 282 4.9903 0.00000 283 5.9085 0.00000 284 5.9888 0.00000 285 6.2676 0.00000 286 6.4512 0.00000 287 6.4648 0.00000 288 6.5435 0.00000 289 6.7027 0.00000 290 6.8072 0.00000 291 6.9465 0.00000 292 7.0236 0.00000 293 7.0787 0.00000 294 7.0894 0.00000 295 7.0976 0.00000 296 7.2075 0.00000 297 7.2353 0.00000 298 7.3424 0.00000 299 7.3623 0.00000 300 7.3714 0.00000 301 7.4368 0.00000 302 7.4488 0.00000 303 7.5427 0.00000 304 7.5926 0.00000 305 7.6186 0.00000 306 7.6640 0.00000 307 7.6965 0.00000 308 7.7037 0.00000 309 7.7169 0.00000 310 7.7702 0.00000 311 7.7804 0.00000 312 7.8225 0.00000 313 7.8558 0.00000 314 7.8706 0.00000 315 7.9076 0.00000 316 7.9463 0.00000 317 7.9672 0.00000 318 8.0221 0.00000 319 8.0439 0.00000 320 8.0779 0.00000 321 8.1090 0.00000 322 8.1679 0.00000 323 8.1684 0.00000 324 8.2162 0.00000 325 8.2724 0.00000 326 8.2815 0.00000 327 8.3112 0.00000 328 8.3137 0.00000 329 8.3844 0.00000 330 8.3845 0.00000 331 8.3914 0.00000 332 8.4442 0.00000 333 8.4800 0.00000 334 8.5150 0.00000 335 8.5745 0.00000 336 8.6029 0.00000 337 8.6096 0.00000 338 8.6509 0.00000 339 8.7010 0.00000 340 8.7432 0.00000 341 8.7648 0.00000 342 8.7666 0.00000 343 8.7909 0.00000 344 8.8087 0.00000 345 8.8212 0.00000 346 8.8653 0.00000 347 8.9332 0.00000 348 8.9764 0.00000 349 8.9778 0.00000 350 9.0087 0.00000 351 9.0211 0.00000 352 9.0632 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2109 2.00000 2 -28.2109 2.00000 3 -27.8660 2.00000 4 -27.8660 2.00000 5 -27.7681 2.00000 6 -27.7681 2.00000 7 -27.7620 2.00000 8 -27.7619 2.00000 9 -23.5553 2.00000 10 -23.5492 2.00000 11 -23.4935 2.00000 12 -23.4872 2.00000 13 -23.2632 2.00000 14 -23.2558 2.00000 15 -23.2007 2.00000 16 -23.1980 2.00000 17 -20.0607 2.00000 18 -20.0361 2.00000 19 -19.9950 2.00000 20 -19.9748 2.00000 21 -19.9076 2.00000 22 -19.8919 2.00000 23 -19.8908 2.00000 24 -19.8897 2.00000 25 -19.8141 2.00000 26 -19.7968 2.00000 27 -19.7932 2.00000 28 -19.7917 2.00000 29 -19.7012 2.00000 30 -19.6988 2.00000 31 -19.6857 2.00000 32 -19.6675 2.00000 33 -19.6655 2.00000 34 -19.6537 2.00000 35 -19.6434 2.00000 36 -19.6374 2.00000 37 -19.4039 2.00000 38 -19.3710 2.00000 39 -19.3522 2.00000 40 -19.3497 2.00000 41 -19.3285 2.00000 42 -19.3091 2.00000 43 -19.3014 2.00000 44 -19.2953 2.00000 45 -19.2801 2.00000 46 -19.2724 2.00000 47 -19.2300 2.00000 48 -19.2015 2.00000 49 -19.1810 2.00000 50 -19.1639 2.00000 51 -19.1058 2.00000 52 -19.0883 2.00000 53 -19.0832 2.00000 54 -19.0706 2.00000 55 -19.0256 2.00000 56 -19.0237 2.00000 57 -19.0219 2.00000 58 -19.0032 2.00000 59 -18.9620 2.00000 60 -18.9391 2.00000 61 -18.9032 2.00000 62 -18.8777 2.00000 63 -13.5170 2.00000 64 -13.5157 2.00000 65 -12.9761 2.00000 66 -12.9708 2.00000 67 -12.9164 2.00000 68 -12.9143 2.00000 69 -12.8385 2.00000 70 -12.8346 2.00000 71 -11.7153 2.00000 72 -11.7145 2.00000 73 -11.7112 2.00000 74 -11.7107 2.00000 75 -11.6851 2.00000 76 -11.6848 2.00000 77 -11.3999 2.00000 78 -11.3965 2.00000 79 -11.3705 2.00000 80 -11.3675 2.00000 81 -11.3630 2.00000 82 -11.3605 2.00000 83 -11.3424 2.00000 84 -11.3359 2.00000 85 -11.3126 2.00000 86 -11.3099 2.00000 87 -11.2842 2.00000 88 -11.2798 2.00000 89 -11.2579 2.00000 90 -11.2534 2.00000 91 -11.2533 2.00000 92 -11.2524 2.00000 93 -11.2415 2.00000 94 -11.2400 2.00000 95 -9.5943 2.00000 96 -9.4175 2.00000 97 -9.3821 2.00000 98 -9.2358 2.00000 99 -9.2167 2.00000 100 -9.0365 2.00000 101 -9.0254 2.00000 102 -8.7979 2.00000 103 -8.0945 2.00000 104 -7.9811 2.00000 105 -7.9082 2.00000 106 -7.8586 2.00000 107 -7.8217 2.00000 108 -7.8039 2.00000 109 -7.7727 2.00000 110 -7.7618 2.00000 111 -7.7238 2.00000 112 -7.6211 2.00000 113 -7.6083 2.00000 114 -7.6032 2.00000 115 -7.5806 2.00000 116 -7.5602 2.00000 117 -7.5351 2.00000 118 -7.5171 2.00000 119 -7.4662 2.00000 120 -7.4455 2.00000 121 -7.3886 2.00000 122 -7.3684 2.00000 123 -7.3261 2.00000 124 -7.2190 2.00000 125 -7.1207 2.00000 126 -7.1165 2.00000 127 -7.0957 2.00000 128 -7.0285 2.00000 129 -6.9494 2.00000 130 -6.8894 2.00000 131 -6.7451 2.00000 132 -6.7432 2.00000 133 -6.7374 2.00000 134 -6.6914 2.00000 135 -6.6535 2.00000 136 -6.6488 2.00000 137 -6.5749 2.00000 138 -6.5405 2.00000 139 -6.4878 2.00000 140 -6.3851 2.00000 141 -6.3767 2.00000 142 -6.3595 2.00000 143 -6.2457 2.00000 144 -6.2301 2.00000 145 -6.1029 2.00000 146 -6.0645 2.00000 147 -5.8778 2.00000 148 -5.8722 2.00000 149 -5.5127 2.00000 150 -5.4139 2.00000 151 -5.3520 2.00000 152 -5.2829 2.00000 153 -5.0857 2.00000 154 -5.0566 2.00000 155 -4.9823 2.00000 156 -4.9752 2.00000 157 -4.9221 2.00000 158 -4.8188 2.00000 159 -4.7462 2.00000 160 -4.6907 2.00000 161 -4.6283 2.00000 162 -4.5678 2.00000 163 -4.5531 2.00000 164 -4.5081 2.00000 165 -4.4897 2.00000 166 -4.4749 2.00000 167 -4.3058 2.00000 168 -4.2738 2.00000 169 -3.9559 2.00000 170 -3.8450 2.00000 171 -3.8288 2.00000 172 -3.7835 2.00000 173 -3.7477 2.00000 174 -3.7385 2.00000 175 -3.6371 2.00000 176 -3.6239 2.00000 177 -3.6158 2.00000 178 -3.5551 2.00000 179 -3.5395 2.00000 180 -3.5267 2.00000 181 -3.4295 2.00000 182 -3.3932 2.00000 183 -3.3727 2.00000 184 -3.3588 2.00000 185 -3.3295 2.00000 186 -3.3021 2.00000 187 -3.2918 2.00000 188 -3.2770 2.00000 189 -3.2389 2.00000 190 -3.2284 2.00000 191 -3.1854 2.00000 192 -3.1397 2.00000 193 -3.1092 2.00000 194 -3.0694 2.00000 195 -3.0321 2.00000 196 -3.0105 2.00000 197 -2.9962 2.00000 198 -2.9522 2.00000 199 -2.9300 2.00000 200 -2.8669 2.00000 201 -2.8494 2.00000 202 -2.7986 2.00000 203 -2.7346 2.00000 204 -2.7282 2.00000 205 -2.7252 2.00000 206 -2.6960 2.00000 207 -2.6895 2.00000 208 -2.6460 2.00000 209 -2.5660 2.00000 210 -2.5119 2.00000 211 -2.4466 2.00000 212 -2.4040 2.00000 213 -2.3552 2.00000 214 -2.3538 2.00000 215 -2.3465 2.00000 216 -2.3091 2.00000 217 -2.3049 2.00000 218 -2.2272 2.00000 219 -2.2032 2.00000 220 -2.1595 2.00000 221 -2.0766 2.00000 222 -2.0741 2.00000 223 -2.0627 2.00000 224 -1.9428 2.00000 225 -1.9404 2.00000 226 -1.9282 2.00000 227 -1.9165 2.00000 228 -1.8829 2.00000 229 -1.6822 2.00000 230 -1.6731 2.00000 231 -1.6493 2.00000 232 -1.6488 2.00000 233 -1.6409 2.00000 234 -1.5853 2.00000 235 -1.5298 2.00000 236 -1.5194 2.00000 237 -1.4321 2.00000 238 -1.4126 2.00000 239 -1.4096 2.00000 240 -1.3637 2.00000 241 -1.3421 2.00000 242 -1.3027 2.00000 243 -1.2919 2.00000 244 -1.2915 2.00000 245 -1.2586 2.00000 246 -1.2545 2.00000 247 -1.2027 2.00000 248 -1.1927 2.00000 249 -1.1881 2.00000 250 -1.1565 2.00000 251 -1.1534 2.00000 252 -1.1191 2.00000 253 -1.1184 2.00000 254 -1.0970 2.00000 255 -1.0649 2.00000 256 -1.0472 2.00000 257 -1.0459 2.00000 258 -1.0364 2.00000 259 -1.0234 2.00000 260 -1.0157 2.00000 261 -1.0070 2.00000 262 -1.0005 2.00000 263 -0.9583 2.00000 264 -0.9486 2.00000 265 -0.9317 2.00000 266 -0.9283 2.00000 267 -0.9210 2.00000 268 -0.8899 2.00000 269 -0.8624 2.00000 270 -0.8500 2.00000 271 -0.8406 2.00000 272 -0.8333 2.00000 273 -0.8049 2.00000 274 -0.7713 2.00000 275 -0.7141 2.00000 276 -0.7127 2.00000 277 -0.6922 2.00000 278 -0.6568 2.00000 279 -0.4935 2.00000 280 -0.4798 2.00000 281 5.0328 0.00000 282 5.1866 0.00000 283 5.2654 0.00000 284 5.7971 0.00000 285 6.3875 0.00000 286 6.4369 0.00000 287 6.6543 0.00000 288 6.7263 0.00000 289 6.8206 0.00000 290 6.8855 0.00000 291 6.9192 0.00000 292 6.9551 0.00000 293 7.0806 0.00000 294 7.1661 0.00000 295 7.1797 0.00000 296 7.1911 0.00000 297 7.2220 0.00000 298 7.2523 0.00000 299 7.2953 0.00000 300 7.3413 0.00000 301 7.4057 0.00000 302 7.5455 0.00000 303 7.5560 0.00000 304 7.6061 0.00000 305 7.6368 0.00000 306 7.6725 0.00000 307 7.7116 0.00000 308 7.7253 0.00000 309 7.7305 0.00000 310 7.7390 0.00000 311 7.8140 0.00000 312 7.8218 0.00000 313 7.8324 0.00000 314 7.8831 0.00000 315 7.8865 0.00000 316 7.9316 0.00000 317 7.9455 0.00000 318 7.9582 0.00000 319 7.9622 0.00000 320 8.0585 0.00000 321 8.0830 0.00000 322 8.1235 0.00000 323 8.2169 0.00000 324 8.2508 0.00000 325 8.2573 0.00000 326 8.2923 0.00000 327 8.3008 0.00000 328 8.3093 0.00000 329 8.4017 0.00000 330 8.4439 0.00000 331 8.4482 0.00000 332 8.4906 0.00000 333 8.5096 0.00000 334 8.5486 0.00000 335 8.5499 0.00000 336 8.5647 0.00000 337 8.5951 0.00000 338 8.6092 0.00000 339 8.6593 0.00000 340 8.6646 0.00000 341 8.7048 0.00000 342 8.7112 0.00000 343 8.7451 0.00000 344 8.8407 0.00000 345 8.8497 0.00000 346 8.8563 0.00000 347 8.8711 0.00000 348 8.9161 0.00000 349 8.9422 0.00000 350 9.0096 0.00000 351 9.0179 0.00000 352 9.0344 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2109 2.00000 2 -28.2109 2.00000 3 -27.8660 2.00000 4 -27.8660 2.00000 5 -27.7681 2.00000 6 -27.7681 2.00000 7 -27.7620 2.00000 8 -27.7619 2.00000 9 -23.5565 2.00000 10 -23.5474 2.00000 11 -23.4918 2.00000 12 -23.4887 2.00000 13 -23.2627 2.00000 14 -23.2571 2.00000 15 -23.2018 2.00000 16 -23.1973 2.00000 17 -20.0666 2.00000 18 -20.0318 2.00000 19 -20.0114 2.00000 20 -19.9587 2.00000 21 -19.9103 2.00000 22 -19.8968 2.00000 23 -19.8859 2.00000 24 -19.8829 2.00000 25 -19.8108 2.00000 26 -19.7988 2.00000 27 -19.7921 2.00000 28 -19.7896 2.00000 29 -19.7015 2.00000 30 -19.6984 2.00000 31 -19.6872 2.00000 32 -19.6853 2.00000 33 -19.6646 2.00000 34 -19.6474 2.00000 35 -19.6426 2.00000 36 -19.6316 2.00000 37 -19.4039 2.00000 38 -19.3659 2.00000 39 -19.3533 2.00000 40 -19.3460 2.00000 41 -19.3193 2.00000 42 -19.3183 2.00000 43 -19.3008 2.00000 44 -19.2971 2.00000 45 -19.2785 2.00000 46 -19.2700 2.00000 47 -19.2187 2.00000 48 -19.2109 2.00000 49 -19.1972 2.00000 50 -19.1549 2.00000 51 -19.1035 2.00000 52 -19.0912 2.00000 53 -19.0854 2.00000 54 -19.0708 2.00000 55 -19.0271 2.00000 56 -19.0267 2.00000 57 -19.0209 2.00000 58 -19.0047 2.00000 59 -18.9614 2.00000 60 -18.9386 2.00000 61 -18.9033 2.00000 62 -18.8777 2.00000 63 -13.5189 2.00000 64 -13.5184 2.00000 65 -12.9779 2.00000 66 -12.9724 2.00000 67 -12.9089 2.00000 68 -12.9078 2.00000 69 -12.8388 2.00000 70 -12.8339 2.00000 71 -11.7158 2.00000 72 -11.7151 2.00000 73 -11.7120 2.00000 74 -11.7104 2.00000 75 -11.6874 2.00000 76 -11.6869 2.00000 77 -11.4003 2.00000 78 -11.3967 2.00000 79 -11.3716 2.00000 80 -11.3673 2.00000 81 -11.3620 2.00000 82 -11.3610 2.00000 83 -11.3431 2.00000 84 -11.3370 2.00000 85 -11.3129 2.00000 86 -11.3089 2.00000 87 -11.2843 2.00000 88 -11.2800 2.00000 89 -11.2567 2.00000 90 -11.2540 2.00000 91 -11.2538 2.00000 92 -11.2527 2.00000 93 -11.2418 2.00000 94 -11.2395 2.00000 95 -9.5483 2.00000 96 -9.3592 2.00000 97 -9.3445 2.00000 98 -9.2803 2.00000 99 -9.1682 2.00000 100 -9.0800 2.00000 101 -9.0617 2.00000 102 -8.9033 2.00000 103 -8.0576 2.00000 104 -8.0350 2.00000 105 -7.9721 2.00000 106 -7.8429 2.00000 107 -7.8339 2.00000 108 -7.8171 2.00000 109 -7.7534 2.00000 110 -7.7246 2.00000 111 -7.7078 2.00000 112 -7.6572 2.00000 113 -7.6253 2.00000 114 -7.6116 2.00000 115 -7.6055 2.00000 116 -7.5647 2.00000 117 -7.5195 2.00000 118 -7.4970 2.00000 119 -7.4525 2.00000 120 -7.4375 2.00000 121 -7.4273 2.00000 122 -7.3105 2.00000 123 -7.3083 2.00000 124 -7.2300 2.00000 125 -7.1881 2.00000 126 -7.0926 2.00000 127 -7.0239 2.00000 128 -7.0120 2.00000 129 -6.8706 2.00000 130 -6.8603 2.00000 131 -6.8223 2.00000 132 -6.7769 2.00000 133 -6.7007 2.00000 134 -6.6982 2.00000 135 -6.6747 2.00000 136 -6.6396 2.00000 137 -6.5201 2.00000 138 -6.4922 2.00000 139 -6.4704 2.00000 140 -6.4296 2.00000 141 -6.4177 2.00000 142 -6.3024 2.00000 143 -6.3004 2.00000 144 -6.2683 2.00000 145 -6.0894 2.00000 146 -6.0773 2.00000 147 -5.8886 2.00000 148 -5.8519 2.00000 149 -5.4988 2.00000 150 -5.4320 2.00000 151 -5.2915 2.00000 152 -5.2741 2.00000 153 -5.1174 2.00000 154 -5.0448 2.00000 155 -4.9979 2.00000 156 -4.9683 2.00000 157 -4.9525 2.00000 158 -4.8028 2.00000 159 -4.7046 2.00000 160 -4.6672 2.00000 161 -4.6544 2.00000 162 -4.6140 2.00000 163 -4.5901 2.00000 164 -4.5007 2.00000 165 -4.4571 2.00000 166 -4.4210 2.00000 167 -4.3827 2.00000 168 -4.3556 2.00000 169 -3.9149 2.00000 170 -3.9097 2.00000 171 -3.8656 2.00000 172 -3.7546 2.00000 173 -3.7285 2.00000 174 -3.7067 2.00000 175 -3.6154 2.00000 176 -3.5879 2.00000 177 -3.5312 2.00000 178 -3.4678 2.00000 179 -3.4626 2.00000 180 -3.4491 2.00000 181 -3.4462 2.00000 182 -3.3746 2.00000 183 -3.3472 2.00000 184 -3.3414 2.00000 185 -3.3114 2.00000 186 -3.3103 2.00000 187 -3.2725 2.00000 188 -3.2669 2.00000 189 -3.2603 2.00000 190 -3.2157 2.00000 191 -3.2019 2.00000 192 -3.1839 2.00000 193 -3.1448 2.00000 194 -3.0929 2.00000 195 -3.0791 2.00000 196 -3.0360 2.00000 197 -3.0190 2.00000 198 -3.0029 2.00000 199 -2.9496 2.00000 200 -2.9174 2.00000 201 -2.8736 2.00000 202 -2.7963 2.00000 203 -2.7820 2.00000 204 -2.7740 2.00000 205 -2.7565 2.00000 206 -2.7505 2.00000 207 -2.6852 2.00000 208 -2.6713 2.00000 209 -2.5407 2.00000 210 -2.5262 2.00000 211 -2.4309 2.00000 212 -2.3883 2.00000 213 -2.3834 2.00000 214 -2.3554 2.00000 215 -2.3313 2.00000 216 -2.3164 2.00000 217 -2.2818 2.00000 218 -2.1535 2.00000 219 -2.1468 2.00000 220 -2.1244 2.00000 221 -2.0941 2.00000 222 -2.0714 2.00000 223 -2.0225 2.00000 224 -1.9440 2.00000 225 -1.9173 2.00000 226 -1.9157 2.00000 227 -1.9146 2.00000 228 -1.9132 2.00000 229 -1.6639 2.00000 230 -1.6551 2.00000 231 -1.6478 2.00000 232 -1.6403 2.00000 233 -1.6380 2.00000 234 -1.6043 2.00000 235 -1.5511 2.00000 236 -1.5377 2.00000 237 -1.4481 2.00000 238 -1.4257 2.00000 239 -1.4012 2.00000 240 -1.3399 2.00000 241 -1.3226 2.00000 242 -1.2975 2.00000 243 -1.2969 2.00000 244 -1.2847 2.00000 245 -1.2705 2.00000 246 -1.2426 2.00000 247 -1.2095 2.00000 248 -1.1963 2.00000 249 -1.1898 2.00000 250 -1.1580 2.00000 251 -1.1270 2.00000 252 -1.1127 2.00000 253 -1.1050 2.00000 254 -1.0828 2.00000 255 -1.0789 2.00000 256 -1.0615 2.00000 257 -1.0540 2.00000 258 -1.0484 2.00000 259 -1.0412 2.00000 260 -1.0110 2.00000 261 -1.0041 2.00000 262 -0.9952 2.00000 263 -0.9781 2.00000 264 -0.9651 2.00000 265 -0.9598 2.00000 266 -0.9583 2.00000 267 -0.9101 2.00000 268 -0.8956 2.00000 269 -0.8887 2.00000 270 -0.8587 2.00000 271 -0.8461 2.00000 272 -0.8070 2.00000 273 -0.8007 2.00000 274 -0.7968 2.00000 275 -0.7313 2.00000 276 -0.7022 2.00000 277 -0.6964 2.00000 278 -0.6897 2.00000 279 -0.4919 2.00000 280 -0.4699 2.00000 281 5.0540 0.00000 282 5.2629 0.00000 283 6.0232 0.00000 284 6.0489 0.00000 285 6.1326 0.00000 286 6.2584 0.00000 287 6.4110 0.00000 288 6.5944 0.00000 289 6.5971 0.00000 290 6.6610 0.00000 291 6.8525 0.00000 292 6.8632 0.00000 293 6.8976 0.00000 294 6.9941 0.00000 295 7.1086 0.00000 296 7.1421 0.00000 297 7.1902 0.00000 298 7.1971 0.00000 299 7.2171 0.00000 300 7.3875 0.00000 301 7.4231 0.00000 302 7.4645 0.00000 303 7.5343 0.00000 304 7.5833 0.00000 305 7.6215 0.00000 306 7.6304 0.00000 307 7.6812 0.00000 308 7.7258 0.00000 309 7.7671 0.00000 310 7.8468 0.00000 311 7.8578 0.00000 312 7.8799 0.00000 313 7.8799 0.00000 314 7.9067 0.00000 315 7.9199 0.00000 316 7.9856 0.00000 317 8.0371 0.00000 318 8.0810 0.00000 319 8.0812 0.00000 320 8.1182 0.00000 321 8.1711 0.00000 322 8.1883 0.00000 323 8.2340 0.00000 324 8.2377 0.00000 325 8.3175 0.00000 326 8.3196 0.00000 327 8.3575 0.00000 328 8.3954 0.00000 329 8.3962 0.00000 330 8.4111 0.00000 331 8.4166 0.00000 332 8.5331 0.00000 333 8.5725 0.00000 334 8.5901 0.00000 335 8.6053 0.00000 336 8.6343 0.00000 337 8.6367 0.00000 338 8.6983 0.00000 339 8.7023 0.00000 340 8.7073 0.00000 341 8.7221 0.00000 342 8.7734 0.00000 343 8.7756 0.00000 344 8.7855 0.00000 345 8.8906 0.00000 346 8.8962 0.00000 347 8.9098 0.00000 348 8.9173 0.00000 349 8.9528 0.00000 350 8.9668 0.00000 351 9.0450 0.00000 352 9.0482 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2109 2.00000 2 -28.2109 2.00000 3 -27.8660 2.00000 4 -27.8660 2.00000 5 -27.7681 2.00000 6 -27.7681 2.00000 7 -27.7619 2.00000 8 -27.7619 2.00000 9 -23.5558 2.00000 10 -23.5482 2.00000 11 -23.4926 2.00000 12 -23.4878 2.00000 13 -23.2631 2.00000 14 -23.2566 2.00000 15 -23.2013 2.00000 16 -23.1977 2.00000 17 -20.0663 2.00000 18 -20.0318 2.00000 19 -20.0119 2.00000 20 -19.9590 2.00000 21 -19.9067 2.00000 22 -19.8953 2.00000 23 -19.8879 2.00000 24 -19.8859 2.00000 25 -19.8054 2.00000 26 -19.7997 2.00000 27 -19.7940 2.00000 28 -19.7926 2.00000 29 -19.7004 2.00000 30 -19.7002 2.00000 31 -19.6882 2.00000 32 -19.6836 2.00000 33 -19.6628 2.00000 34 -19.6482 2.00000 35 -19.6451 2.00000 36 -19.6294 2.00000 37 -19.4013 2.00000 38 -19.3684 2.00000 39 -19.3533 2.00000 40 -19.3473 2.00000 41 -19.3237 2.00000 42 -19.3138 2.00000 43 -19.2992 2.00000 44 -19.2990 2.00000 45 -19.2783 2.00000 46 -19.2695 2.00000 47 -19.2244 2.00000 48 -19.2066 2.00000 49 -19.1890 2.00000 50 -19.1609 2.00000 51 -19.1042 2.00000 52 -19.0908 2.00000 53 -19.0859 2.00000 54 -19.0700 2.00000 55 -19.0281 2.00000 56 -19.0259 2.00000 57 -19.0214 2.00000 58 -19.0039 2.00000 59 -18.9614 2.00000 60 -18.9385 2.00000 61 -18.9033 2.00000 62 -18.8779 2.00000 63 -13.5188 2.00000 64 -13.5186 2.00000 65 -12.9754 2.00000 66 -12.9751 2.00000 67 -12.9085 2.00000 68 -12.9081 2.00000 69 -12.8363 2.00000 70 -12.8361 2.00000 71 -11.7158 2.00000 72 -11.7154 2.00000 73 -11.7114 2.00000 74 -11.7108 2.00000 75 -11.6872 2.00000 76 -11.6870 2.00000 77 -11.3987 2.00000 78 -11.3986 2.00000 79 -11.3709 2.00000 80 -11.3706 2.00000 81 -11.3599 2.00000 82 -11.3596 2.00000 83 -11.3408 2.00000 84 -11.3407 2.00000 85 -11.3108 2.00000 86 -11.3107 2.00000 87 -11.2821 2.00000 88 -11.2820 2.00000 89 -11.2556 2.00000 90 -11.2553 2.00000 91 -11.2534 2.00000 92 -11.2533 2.00000 93 -11.2406 2.00000 94 -11.2405 2.00000 95 -9.5483 2.00000 96 -9.3586 2.00000 97 -9.3435 2.00000 98 -9.2732 2.00000 99 -9.1701 2.00000 100 -9.0886 2.00000 101 -9.0642 2.00000 102 -8.8985 2.00000 103 -8.0577 2.00000 104 -8.0330 2.00000 105 -7.9748 2.00000 106 -7.8494 2.00000 107 -7.8394 2.00000 108 -7.7850 2.00000 109 -7.7569 2.00000 110 -7.7279 2.00000 111 -7.7205 2.00000 112 -7.6972 2.00000 113 -7.6348 2.00000 114 -7.5910 2.00000 115 -7.5741 2.00000 116 -7.5418 2.00000 117 -7.5248 2.00000 118 -7.5089 2.00000 119 -7.4576 2.00000 120 -7.4360 2.00000 121 -7.4126 2.00000 122 -7.3197 2.00000 123 -7.3122 2.00000 124 -7.2324 2.00000 125 -7.1975 2.00000 126 -7.0854 2.00000 127 -7.0238 2.00000 128 -7.0083 2.00000 129 -6.8805 2.00000 130 -6.8571 2.00000 131 -6.8204 2.00000 132 -6.7857 2.00000 133 -6.7037 2.00000 134 -6.6823 2.00000 135 -6.6744 2.00000 136 -6.6672 2.00000 137 -6.5070 2.00000 138 -6.4761 2.00000 139 -6.4537 2.00000 140 -6.4504 2.00000 141 -6.4146 2.00000 142 -6.3027 2.00000 143 -6.2901 2.00000 144 -6.2858 2.00000 145 -6.0887 2.00000 146 -6.0767 2.00000 147 -5.8790 2.00000 148 -5.8622 2.00000 149 -5.4759 2.00000 150 -5.4422 2.00000 151 -5.2985 2.00000 152 -5.2890 2.00000 153 -5.0825 2.00000 154 -5.0781 2.00000 155 -5.0114 2.00000 156 -4.9700 2.00000 157 -4.8805 2.00000 158 -4.8654 2.00000 159 -4.6755 2.00000 160 -4.6604 2.00000 161 -4.6513 2.00000 162 -4.6292 2.00000 163 -4.5579 2.00000 164 -4.5489 2.00000 165 -4.4569 2.00000 166 -4.4265 2.00000 167 -4.3874 2.00000 168 -4.3516 2.00000 169 -3.9189 2.00000 170 -3.9187 2.00000 171 -3.8533 2.00000 172 -3.7342 2.00000 173 -3.7317 2.00000 174 -3.7159 2.00000 175 -3.6224 2.00000 176 -3.5765 2.00000 177 -3.5149 2.00000 178 -3.4779 2.00000 179 -3.4667 2.00000 180 -3.4609 2.00000 181 -3.4563 2.00000 182 -3.3625 2.00000 183 -3.3492 2.00000 184 -3.3477 2.00000 185 -3.3197 2.00000 186 -3.2942 2.00000 187 -3.2915 2.00000 188 -3.2586 2.00000 189 -3.2377 2.00000 190 -3.2160 2.00000 191 -3.2006 2.00000 192 -3.1750 2.00000 193 -3.1555 2.00000 194 -3.0707 2.00000 195 -3.0696 2.00000 196 -3.0585 2.00000 197 -3.0059 2.00000 198 -2.9884 2.00000 199 -2.9292 2.00000 200 -2.9219 2.00000 201 -2.8692 2.00000 202 -2.8636 2.00000 203 -2.7905 2.00000 204 -2.7737 2.00000 205 -2.7538 2.00000 206 -2.7296 2.00000 207 -2.6907 2.00000 208 -2.6817 2.00000 209 -2.5351 2.00000 210 -2.5056 2.00000 211 -2.4243 2.00000 212 -2.4000 2.00000 213 -2.3682 2.00000 214 -2.3613 2.00000 215 -2.3381 2.00000 216 -2.3072 2.00000 217 -2.2872 2.00000 218 -2.1723 2.00000 219 -2.1654 2.00000 220 -2.0967 2.00000 221 -2.0893 2.00000 222 -2.0731 2.00000 223 -2.0294 2.00000 224 -1.9422 2.00000 225 -1.9320 2.00000 226 -1.9251 2.00000 227 -1.9205 2.00000 228 -1.9042 2.00000 229 -1.6694 2.00000 230 -1.6520 2.00000 231 -1.6457 2.00000 232 -1.6399 2.00000 233 -1.6207 2.00000 234 -1.6038 2.00000 235 -1.5563 2.00000 236 -1.5257 2.00000 237 -1.4585 2.00000 238 -1.4226 2.00000 239 -1.4012 2.00000 240 -1.3420 2.00000 241 -1.3235 2.00000 242 -1.3012 2.00000 243 -1.2951 2.00000 244 -1.2839 2.00000 245 -1.2647 2.00000 246 -1.2437 2.00000 247 -1.2354 2.00000 248 -1.1927 2.00000 249 -1.1667 2.00000 250 -1.1435 2.00000 251 -1.1433 2.00000 252 -1.1298 2.00000 253 -1.1128 2.00000 254 -1.1091 2.00000 255 -1.0956 2.00000 256 -1.0569 2.00000 257 -1.0467 2.00000 258 -1.0238 2.00000 259 -1.0125 2.00000 260 -1.0102 2.00000 261 -0.9827 2.00000 262 -0.9760 2.00000 263 -0.9657 2.00000 264 -0.9610 2.00000 265 -0.9560 2.00000 266 -0.9462 2.00000 267 -0.9437 2.00000 268 -0.9206 2.00000 269 -0.8757 2.00000 270 -0.8652 2.00000 271 -0.8381 2.00000 272 -0.8358 2.00000 273 -0.7988 2.00000 274 -0.7964 2.00000 275 -0.7601 2.00000 276 -0.7108 2.00000 277 -0.6952 2.00000 278 -0.6459 2.00000 279 -0.4932 2.00000 280 -0.4843 2.00000 281 5.2296 0.00000 282 5.5190 0.00000 283 5.5896 0.00000 284 5.6681 0.00000 285 6.1935 0.00000 286 6.2534 0.00000 287 6.4281 0.00000 288 6.5827 0.00000 289 6.5934 0.00000 290 6.7126 0.00000 291 6.8906 0.00000 292 6.9072 0.00000 293 7.0235 0.00000 294 7.1275 0.00000 295 7.1568 0.00000 296 7.1690 0.00000 297 7.1958 0.00000 298 7.2879 0.00000 299 7.3239 0.00000 300 7.3459 0.00000 301 7.4306 0.00000 302 7.4632 0.00000 303 7.4649 0.00000 304 7.6116 0.00000 305 7.6364 0.00000 306 7.6366 0.00000 307 7.7097 0.00000 308 7.7180 0.00000 309 7.7261 0.00000 310 7.7571 0.00000 311 7.8280 0.00000 312 7.8696 0.00000 313 7.8766 0.00000 314 7.9064 0.00000 315 7.9579 0.00000 316 7.9887 0.00000 317 8.0039 0.00000 318 8.0166 0.00000 319 8.0735 0.00000 320 8.0978 0.00000 321 8.1583 0.00000 322 8.2114 0.00000 323 8.2457 0.00000 324 8.2509 0.00000 325 8.2705 0.00000 326 8.3121 0.00000 327 8.3238 0.00000 328 8.3497 0.00000 329 8.3902 0.00000 330 8.4116 0.00000 331 8.4528 0.00000 332 8.4531 0.00000 333 8.4660 0.00000 334 8.5483 0.00000 335 8.5808 0.00000 336 8.6157 0.00000 337 8.6334 0.00000 338 8.6544 0.00000 339 8.6707 0.00000 340 8.7323 0.00000 341 8.7486 0.00000 342 8.7975 0.00000 343 8.8436 0.00000 344 8.8758 0.00000 345 8.8898 0.00000 346 8.9136 0.00000 347 8.9513 0.00000 348 8.9666 0.00000 349 8.9854 0.00000 350 9.0210 0.00000 351 9.0300 0.00000 352 9.0656 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2109 2.00000 2 -28.2109 2.00000 3 -27.8660 2.00000 4 -27.8660 2.00000 5 -27.7681 2.00000 6 -27.7681 2.00000 7 -27.7620 2.00000 8 -27.7619 2.00000 9 -23.5550 2.00000 10 -23.5489 2.00000 11 -23.4934 2.00000 12 -23.4870 2.00000 13 -23.2635 2.00000 14 -23.2562 2.00000 15 -23.2009 2.00000 16 -23.1982 2.00000 17 -20.0664 2.00000 18 -20.0321 2.00000 19 -20.0116 2.00000 20 -19.9574 2.00000 21 -19.9028 2.00000 22 -19.8964 2.00000 23 -19.8930 2.00000 24 -19.8862 2.00000 25 -19.8007 2.00000 26 -19.7994 2.00000 27 -19.7957 2.00000 28 -19.7947 2.00000 29 -19.7017 2.00000 30 -19.6996 2.00000 31 -19.6898 2.00000 32 -19.6812 2.00000 33 -19.6617 2.00000 34 -19.6511 2.00000 35 -19.6455 2.00000 36 -19.6274 2.00000 37 -19.3984 2.00000 38 -19.3704 2.00000 39 -19.3534 2.00000 40 -19.3487 2.00000 41 -19.3288 2.00000 42 -19.3092 2.00000 43 -19.3015 2.00000 44 -19.2968 2.00000 45 -19.2782 2.00000 46 -19.2693 2.00000 47 -19.2295 2.00000 48 -19.1981 2.00000 49 -19.1864 2.00000 50 -19.1647 2.00000 51 -19.1049 2.00000 52 -19.0911 2.00000 53 -19.0865 2.00000 54 -19.0698 2.00000 55 -19.0292 2.00000 56 -19.0247 2.00000 57 -19.0220 2.00000 58 -19.0032 2.00000 59 -18.9613 2.00000 60 -18.9384 2.00000 61 -18.9033 2.00000 62 -18.8781 2.00000 63 -13.5191 2.00000 64 -13.5182 2.00000 65 -12.9776 2.00000 66 -12.9727 2.00000 67 -12.9093 2.00000 68 -12.9071 2.00000 69 -12.8388 2.00000 70 -12.8337 2.00000 71 -11.7157 2.00000 72 -11.7155 2.00000 73 -11.7126 2.00000 74 -11.7097 2.00000 75 -11.6873 2.00000 76 -11.6870 2.00000 77 -11.4002 2.00000 78 -11.3968 2.00000 79 -11.3712 2.00000 80 -11.3680 2.00000 81 -11.3626 2.00000 82 -11.3605 2.00000 83 -11.3439 2.00000 84 -11.3364 2.00000 85 -11.3126 2.00000 86 -11.3098 2.00000 87 -11.2846 2.00000 88 -11.2796 2.00000 89 -11.2569 2.00000 90 -11.2545 2.00000 91 -11.2536 2.00000 92 -11.2524 2.00000 93 -11.2418 2.00000 94 -11.2394 2.00000 95 -9.5480 2.00000 96 -9.3577 2.00000 97 -9.3425 2.00000 98 -9.2654 2.00000 99 -9.1745 2.00000 100 -9.0919 2.00000 101 -9.0709 2.00000 102 -8.8937 2.00000 103 -8.0587 2.00000 104 -8.0317 2.00000 105 -7.9770 2.00000 106 -7.8594 2.00000 107 -7.8250 2.00000 108 -7.7790 2.00000 109 -7.7599 2.00000 110 -7.7586 2.00000 111 -7.7166 2.00000 112 -7.6577 2.00000 113 -7.6372 2.00000 114 -7.6104 2.00000 115 -7.5847 2.00000 116 -7.5534 2.00000 117 -7.5032 2.00000 118 -7.4790 2.00000 119 -7.4606 2.00000 120 -7.4362 2.00000 121 -7.4179 2.00000 122 -7.3431 2.00000 123 -7.3073 2.00000 124 -7.2468 2.00000 125 -7.1853 2.00000 126 -7.0777 2.00000 127 -7.0212 2.00000 128 -6.9969 2.00000 129 -6.8841 2.00000 130 -6.8791 2.00000 131 -6.8145 2.00000 132 -6.7471 2.00000 133 -6.7400 2.00000 134 -6.7396 2.00000 135 -6.6651 2.00000 136 -6.6334 2.00000 137 -6.4838 2.00000 138 -6.4739 2.00000 139 -6.4592 2.00000 140 -6.4521 2.00000 141 -6.4137 2.00000 142 -6.3120 2.00000 143 -6.3019 2.00000 144 -6.2688 2.00000 145 -6.1018 2.00000 146 -6.0604 2.00000 147 -5.8740 2.00000 148 -5.8724 2.00000 149 -5.4941 2.00000 150 -5.3856 2.00000 151 -5.3326 2.00000 152 -5.2858 2.00000 153 -5.1001 2.00000 154 -5.0675 2.00000 155 -5.0142 2.00000 156 -4.9628 2.00000 157 -4.9409 2.00000 158 -4.7990 2.00000 159 -4.6745 2.00000 160 -4.6544 2.00000 161 -4.6491 2.00000 162 -4.6365 2.00000 163 -4.5941 2.00000 164 -4.5336 2.00000 165 -4.4504 2.00000 166 -4.4343 2.00000 167 -4.3842 2.00000 168 -4.3568 2.00000 169 -3.9199 2.00000 170 -3.9108 2.00000 171 -3.8694 2.00000 172 -3.7512 2.00000 173 -3.7278 2.00000 174 -3.6879 2.00000 175 -3.6078 2.00000 176 -3.5634 2.00000 177 -3.5039 2.00000 178 -3.4987 2.00000 179 -3.4776 2.00000 180 -3.4682 2.00000 181 -3.4325 2.00000 182 -3.3955 2.00000 183 -3.3655 2.00000 184 -3.3297 2.00000 185 -3.2888 2.00000 186 -3.2867 2.00000 187 -3.2857 2.00000 188 -3.2538 2.00000 189 -3.2376 2.00000 190 -3.2169 2.00000 191 -3.2144 2.00000 192 -3.1715 2.00000 193 -3.1544 2.00000 194 -3.0897 2.00000 195 -3.0867 2.00000 196 -3.0701 2.00000 197 -3.0038 2.00000 198 -2.9653 2.00000 199 -2.9427 2.00000 200 -2.9087 2.00000 201 -2.8610 2.00000 202 -2.8555 2.00000 203 -2.8020 2.00000 204 -2.7792 2.00000 205 -2.7520 2.00000 206 -2.7109 2.00000 207 -2.6866 2.00000 208 -2.6751 2.00000 209 -2.5706 2.00000 210 -2.4885 2.00000 211 -2.4201 2.00000 212 -2.4008 2.00000 213 -2.3784 2.00000 214 -2.3483 2.00000 215 -2.3322 2.00000 216 -2.3164 2.00000 217 -2.2870 2.00000 218 -2.1750 2.00000 219 -2.1418 2.00000 220 -2.1144 2.00000 221 -2.0917 2.00000 222 -2.0862 2.00000 223 -2.0314 2.00000 224 -1.9580 2.00000 225 -1.9275 2.00000 226 -1.9233 2.00000 227 -1.9175 2.00000 228 -1.9134 2.00000 229 -1.6658 2.00000 230 -1.6560 2.00000 231 -1.6441 2.00000 232 -1.6370 2.00000 233 -1.6082 2.00000 234 -1.6041 2.00000 235 -1.5468 2.00000 236 -1.5241 2.00000 237 -1.4458 2.00000 238 -1.4272 2.00000 239 -1.3959 2.00000 240 -1.3755 2.00000 241 -1.3290 2.00000 242 -1.3123 2.00000 243 -1.3019 2.00000 244 -1.2993 2.00000 245 -1.2776 2.00000 246 -1.2637 2.00000 247 -1.2000 2.00000 248 -1.1982 2.00000 249 -1.1540 2.00000 250 -1.1481 2.00000 251 -1.1305 2.00000 252 -1.1298 2.00000 253 -1.0974 2.00000 254 -1.0734 2.00000 255 -1.0659 2.00000 256 -1.0532 2.00000 257 -1.0494 2.00000 258 -1.0395 2.00000 259 -1.0390 2.00000 260 -1.0154 2.00000 261 -0.9956 2.00000 262 -0.9898 2.00000 263 -0.9730 2.00000 264 -0.9617 2.00000 265 -0.9601 2.00000 266 -0.9365 2.00000 267 -0.9135 2.00000 268 -0.9043 2.00000 269 -0.8792 2.00000 270 -0.8676 2.00000 271 -0.8407 2.00000 272 -0.8374 2.00000 273 -0.8014 2.00000 274 -0.7945 2.00000 275 -0.7767 2.00000 276 -0.7213 2.00000 277 -0.6884 2.00000 278 -0.6509 2.00000 279 -0.4845 2.00000 280 -0.4832 2.00000 281 5.3221 0.00000 282 5.5273 0.00000 283 5.7505 0.00000 284 5.7868 0.00000 285 5.8615 0.00000 286 5.9916 0.00000 287 6.1925 0.00000 288 6.4860 0.00000 289 6.8036 0.00000 290 6.8205 0.00000 291 6.9591 0.00000 292 7.0507 0.00000 293 7.0761 0.00000 294 7.1546 0.00000 295 7.1609 0.00000 296 7.1961 0.00000 297 7.2154 0.00000 298 7.2558 0.00000 299 7.3003 0.00000 300 7.4036 0.00000 301 7.4325 0.00000 302 7.5248 0.00000 303 7.5805 0.00000 304 7.5820 0.00000 305 7.6006 0.00000 306 7.6675 0.00000 307 7.6950 0.00000 308 7.7194 0.00000 309 7.7238 0.00000 310 7.8222 0.00000 311 7.8429 0.00000 312 7.8435 0.00000 313 7.8631 0.00000 314 7.9326 0.00000 315 7.9367 0.00000 316 7.9614 0.00000 317 8.0128 0.00000 318 8.0503 0.00000 319 8.0507 0.00000 320 8.0867 0.00000 321 8.0969 0.00000 322 8.1478 0.00000 323 8.1771 0.00000 324 8.2256 0.00000 325 8.2449 0.00000 326 8.2775 0.00000 327 8.2810 0.00000 328 8.3446 0.00000 329 8.3870 0.00000 330 8.4244 0.00000 331 8.4434 0.00000 332 8.4669 0.00000 333 8.5148 0.00000 334 8.5636 0.00000 335 8.5770 0.00000 336 8.6040 0.00000 337 8.6367 0.00000 338 8.6488 0.00000 339 8.6892 0.00000 340 8.6971 0.00000 341 8.7384 0.00000 342 8.7423 0.00000 343 8.7631 0.00000 344 8.8687 0.00000 345 8.8700 0.00000 346 8.9594 0.00000 347 8.9853 0.00000 348 8.9941 0.00000 349 9.0384 0.00000 350 9.0398 0.00000 351 9.0845 0.00000 352 9.0957 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 -14.711 0.099 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.099 -2.126 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.785 0.000 -0.000 -16.538 0.000 -0.000 -0.000 -0.001 0.000 -16.788 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.787 -0.000 0.000 -16.539 -0.000 -0.000 -16.538 0.000 -0.000 -16.286 0.000 -0.000 -0.000 -0.001 0.000 -16.540 0.000 0.000 -16.289 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.287 -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 -0.011 -0.024 -0.000 0.012 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.208 -0.000 0.067 0.016 0.000 -0.059 -0.003 0.000 -0.000 -0.000 -0.001 0.001 0.000 -0.000 3.235 0.000 0.000 -1.230 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.011 0.067 0.000 3.069 -0.036 -0.000 -1.096 0.038 0.000 -0.000 0.029 -0.013 -0.005 -0.024 0.016 0.000 -0.036 3.219 -0.000 0.038 -1.226 0.000 0.000 -0.017 -0.010 -0.008 -0.000 0.000 -1.230 -0.000 -0.000 1.237 0.000 0.000 -0.025 -0.005 -0.000 -0.000 -0.000 0.012 -0.059 -0.000 -1.096 0.038 0.000 1.132 -0.040 -0.000 0.000 -0.024 0.013 0.004 0.024 -0.003 -0.000 0.038 -1.226 0.000 -0.040 1.245 -0.000 -0.000 0.014 0.009 0.009 -0.000 0.000 0.031 0.000 0.000 -0.025 -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 0.029 -0.017 -0.000 -0.024 0.014 -0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 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 -0.008 -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: 2926728 Edisp (eV): -12.38938 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.99777 1133.99777 1133.99777 Ewald -5213.90370 -8248.93977 -7145.82194 -0.00006 0.00007 384.03248 Hartree 6000.27122 3968.71428 4403.30329 0.00002 -0.00001 267.97274 E(xc) -2508.82053 -2513.60878 -2509.76754 0.00005 0.00000 1.14435 Local -9049.08632 -4204.24488 -5517.33235 0.00054 -0.00003 -634.71037 n-local -684.17667 -693.79081 -683.48079 0.00399 -0.00311 -2.39185 augment 156.96890 170.82590 155.42142 -0.00044 -0.00005 -0.35768 Kinetic 10179.21220 10402.33815 10177.26467 0.06685 -0.00073 -16.36039 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97046 -14.97706 -13.71927 -0.00000 0.00000 0.43221 ------------------------------------------------------------------------------------- Total 0.49241 0.31480 -0.13473 0.00000 0.00000 -0.23849 in kB 0.51811 0.33123 -0.14177 0.00000 0.00000 -0.25094 external pressure = 0.24 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1522.70 direct lattice vectors reciprocal lattice vectors 19.897312017 0.000000000 -0.220962507 0.050312049 -0.062482121 0.004862961 9.948656008 8.002289186 -0.110481249 -0.000000000 0.124964242 0.000000000 -0.925336006 -0.000000000 9.573499234 0.001161234 -0.000000000 0.104567255 length of vectors 19.898538889 12.768108501 9.618114904 0.080367693 0.124964242 0.104573702 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.430E-05 0.539E+02 0.126E+03 -.215E-05 -.543E+02 0.549E+00 -.224E-13 0.335E+00 0.514E-02 0.215E-07 0.151E-03 0.127E+03 -.430E-05 -.539E+02 -.126E+03 0.215E-05 0.543E+02 -.549E+00 0.224E-13 -.335E+00 -.514E-02 -.215E-07 -.151E-03 -.141E+03 0.490E-06 0.635E+02 0.140E+03 0.224E-05 -.637E+02 0.535E+00 -.852E-14 0.128E+00 -.222E-02 -.145E-07 -.215E-02 0.141E+03 -.490E-06 -.635E+02 -.140E+03 -.224E-05 0.637E+02 -.535E+00 0.852E-14 -.128E+00 0.222E-02 0.145E-07 0.215E-02 -.351E+02 -.736E+02 -.636E+02 0.345E+02 0.731E+02 0.642E+02 0.503E+00 0.522E+00 -.400E+00 0.222E-02 -.309E-03 0.525E-03 0.351E+02 -.736E+02 0.636E+02 -.345E+02 0.731E+02 -.642E+02 -.503E+00 0.522E+00 0.400E+00 -.222E-02 -.309E-03 -.525E-03 0.351E+02 0.736E+02 0.636E+02 -.345E+02 -.731E+02 -.642E+02 -.503E+00 -.522E+00 0.400E+00 -.222E-02 0.309E-03 -.525E-03 -.351E+02 0.736E+02 -.636E+02 0.345E+02 -.731E+02 0.642E+02 0.503E+00 -.522E+00 -.400E+00 0.222E-02 0.309E-03 0.525E-03 -.887E-11 -.117E-12 -.737E-12 0.241E-11 0.798E-14 0.395E-11 0.127E-23 -.375E-26 0.000E+00 -.852E-13 -.105E-11 -.447E-12 -.568E-13 0.224E-13 0.450E-14 0.148E-12 0.756E-12 -.223E-12 0.207E-24 0.161E-24 0.000E+00 0.602E-12 0.506E-12 0.104E-11 -.450E-13 0.349E-13 -.343E-13 0.618E-13 -.133E-12 0.163E-12 -.103E-24 -.103E-24 0.414E-24 -.105E-11 -.839E-13 0.340E-12 0.261E-11 0.943E-12 -.199E-11 0.111E-12 0.299E-13 0.314E-12 -.672E-24 0.449E-24 0.000E+00 0.955E-13 0.722E-12 0.719E-12 -.536E+00 0.151E+00 0.132E+01 0.531E+00 -.485E-02 -.162E+01 0.722E-02 -.128E+00 0.296E+00 -.201E-03 -.712E-03 -.266E-03 0.536E+00 0.151E+00 -.132E+01 -.531E+00 -.485E-02 0.162E+01 -.722E-02 -.128E+00 -.296E+00 0.201E-03 -.712E-03 0.266E-03 0.536E+00 -.151E+00 -.132E+01 -.531E+00 0.485E-02 0.162E+01 -.722E-02 0.128E+00 -.296E+00 0.201E-03 0.712E-03 0.266E-03 -.536E+00 -.151E+00 0.132E+01 0.531E+00 0.485E-02 -.162E+01 0.722E-02 0.128E+00 0.296E+00 -.201E-03 0.712E-03 -.266E-03 -.522E+02 0.549E+01 -.641E+01 0.513E+02 -.740E+01 0.689E+01 0.928E+00 0.192E+01 -.491E+00 0.231E-02 -.162E-03 0.565E-03 0.522E+02 0.549E+01 0.641E+01 -.513E+02 -.740E+01 -.689E+01 -.928E+00 0.192E+01 0.491E+00 -.231E-02 -.162E-03 -.565E-03 0.522E+02 -.549E+01 0.641E+01 -.513E+02 0.740E+01 -.689E+01 -.928E+00 -.192E+01 0.491E+00 -.231E-02 0.162E-03 -.565E-03 -.522E+02 -.549E+01 -.641E+01 0.513E+02 0.740E+01 0.689E+01 0.928E+00 -.192E+01 -.491E+00 0.231E-02 0.162E-03 0.565E-03 0.523E+02 -.480E+01 0.111E+02 -.550E+02 0.638E+01 -.111E+02 0.256E+01 -.161E+01 0.352E-01 -.101E-02 -.224E-02 0.189E-02 -.523E+02 -.480E+01 -.111E+02 0.550E+02 0.638E+01 0.111E+02 -.256E+01 -.161E+01 -.352E-01 0.101E-02 -.224E-02 -.189E-02 -.523E+02 0.480E+01 -.111E+02 0.550E+02 -.638E+01 0.111E+02 -.256E+01 0.161E+01 -.352E-01 0.101E-02 0.224E-02 -.189E-02 0.523E+02 0.480E+01 0.111E+02 -.550E+02 -.638E+01 -.111E+02 0.256E+01 0.161E+01 0.352E-01 -.101E-02 0.224E-02 0.189E-02 0.858E+01 -.123E-05 -.545E+02 -.894E+01 -.660E-06 0.547E+02 0.364E+00 0.160E-13 -.238E+00 0.344E-05 -.100E-07 -.121E-02 -.858E+01 0.123E-05 0.545E+02 0.894E+01 0.660E-06 -.547E+02 -.364E+00 -.160E-13 0.238E+00 -.344E-05 0.100E-07 0.121E-02 0.355E+02 -.693E-06 0.717E+02 -.361E+02 0.258E-05 -.721E+02 0.615E+00 -.306E-13 0.458E+00 -.280E-03 -.660E-08 -.219E-02 -.355E+02 0.693E-06 -.717E+02 0.361E+02 -.258E-05 0.721E+02 -.615E+00 0.306E-13 -.458E+00 0.280E-03 0.659E-08 0.219E-02 0.206E+02 -.815E+02 0.310E+02 -.208E+02 0.817E+02 -.315E+02 0.254E+00 -.138E+00 0.397E+00 0.303E-02 -.509E-03 0.261E-03 -.206E+02 -.815E+02 -.310E+02 0.208E+02 0.817E+02 0.315E+02 -.254E+00 -.138E+00 -.397E+00 -.303E-02 -.509E-03 -.261E-03 -.206E+02 0.815E+02 -.310E+02 0.208E+02 -.817E+02 0.315E+02 -.254E+00 0.138E+00 -.397E+00 -.303E-02 0.509E-03 -.261E-03 0.206E+02 0.815E+02 0.310E+02 -.208E+02 -.817E+02 -.315E+02 0.254E+00 0.138E+00 0.397E+00 0.303E-02 0.509E-03 0.261E-03 0.229E+02 -.229E+03 0.101E+03 -.327E+02 0.264E+03 -.121E+03 0.990E+01 -.354E+02 0.202E+02 -.174E-03 -.113E-02 -.144E-02 -.229E+02 -.229E+03 -.101E+03 0.327E+02 0.264E+03 0.121E+03 -.990E+01 -.354E+02 -.202E+02 0.174E-03 -.113E-02 0.144E-02 -.229E+02 0.229E+03 -.101E+03 0.327E+02 -.264E+03 0.121E+03 -.990E+01 0.354E+02 -.202E+02 0.174E-03 0.113E-02 0.144E-02 0.229E+02 0.229E+03 0.101E+03 -.327E+02 -.264E+03 -.121E+03 0.990E+01 0.354E+02 0.202E+02 -.174E-03 0.113E-02 -.144E-02 0.115E+02 0.234E+03 0.111E+03 -.200E+02 -.270E+03 -.133E+03 0.851E+01 0.362E+02 0.223E+02 0.124E-02 -.235E-03 0.382E-03 -.115E+02 0.234E+03 -.111E+03 0.200E+02 -.270E+03 0.133E+03 -.851E+01 0.362E+02 -.223E+02 -.124E-02 -.235E-03 -.382E-03 -.115E+02 -.234E+03 -.111E+03 0.200E+02 0.270E+03 0.133E+03 -.851E+01 -.362E+02 -.223E+02 -.124E-02 0.235E-03 -.382E-03 0.115E+02 -.234E+03 0.111E+03 -.200E+02 0.270E+03 -.133E+03 0.851E+01 -.362E+02 0.223E+02 0.124E-02 0.235E-03 0.382E-03 0.369E+02 0.150E+02 -.234E+03 -.512E+02 -.169E+02 0.275E+03 0.143E+02 0.181E+01 -.410E+02 0.106E-02 -.836E-03 -.877E-03 -.369E+02 0.150E+02 0.234E+03 0.512E+02 -.169E+02 -.275E+03 -.143E+02 0.181E+01 0.410E+02 -.106E-02 -.836E-03 0.878E-03 -.369E+02 -.150E+02 0.234E+03 0.512E+02 0.169E+02 -.275E+03 -.143E+02 -.181E+01 0.410E+02 -.106E-02 0.836E-03 0.877E-03 0.369E+02 -.150E+02 -.234E+03 -.512E+02 0.169E+02 0.275E+03 0.143E+02 -.181E+01 -.410E+02 0.106E-02 0.836E-03 -.878E-03 -.113E+02 -.202E+03 0.998E+02 0.308E+01 0.236E+03 -.116E+03 0.829E+01 -.341E+02 0.165E+02 0.126E-02 -.114E-02 0.759E-04 0.113E+02 -.202E+03 -.998E+02 -.308E+01 0.236E+03 0.116E+03 -.829E+01 -.341E+02 -.165E+02 -.126E-02 -.114E-02 -.759E-04 0.113E+02 0.202E+03 -.998E+02 -.308E+01 -.236E+03 0.116E+03 -.829E+01 0.341E+02 -.165E+02 -.126E-02 0.114E-02 -.759E-04 -.113E+02 0.202E+03 0.998E+02 0.308E+01 -.236E+03 -.116E+03 0.829E+01 0.341E+02 0.165E+02 0.126E-02 0.114E-02 0.759E-04 0.668E+01 0.194E+03 0.104E+03 -.170E+02 -.226E+03 -.120E+03 0.104E+02 0.320E+02 0.161E+02 -.332E-03 -.679E-03 -.103E-02 -.668E+01 0.194E+03 -.104E+03 0.170E+02 -.226E+03 0.120E+03 -.104E+02 0.320E+02 -.161E+02 0.332E-03 -.679E-03 0.103E-02 -.668E+01 -.194E+03 -.104E+03 0.170E+02 0.226E+03 0.120E+03 -.104E+02 -.320E+02 -.161E+02 0.332E-03 0.679E-03 0.103E-02 0.668E+01 -.194E+03 0.104E+03 -.170E+02 0.226E+03 -.120E+03 0.104E+02 -.320E+02 0.161E+02 -.332E-03 0.679E-03 -.103E-02 0.247E+02 -.144E+02 -.223E+03 -.373E+02 0.161E+02 0.262E+03 0.126E+02 -.166E+01 -.390E+02 -.104E-02 -.174E-02 -.125E-03 -.247E+02 -.144E+02 0.223E+03 0.373E+02 0.161E+02 -.262E+03 -.126E+02 -.166E+01 0.390E+02 0.104E-02 -.174E-02 0.125E-03 -.247E+02 0.144E+02 0.223E+03 0.373E+02 -.161E+02 -.262E+03 -.126E+02 0.166E+01 0.390E+02 0.104E-02 0.174E-02 0.125E-03 0.247E+02 0.144E+02 -.223E+03 -.373E+02 -.161E+02 0.262E+03 0.126E+02 0.166E+01 -.390E+02 -.104E-02 0.174E-02 -.125E-03 -.246E+03 -.467E+02 -.141E+02 0.287E+03 0.530E+02 0.183E+02 -.404E+02 -.636E+01 -.418E+01 0.213E-02 -.232E-03 0.261E-03 0.246E+03 -.467E+02 0.141E+02 -.287E+03 0.530E+02 -.183E+02 0.404E+02 -.636E+01 0.418E+01 -.213E-02 -.232E-03 -.261E-03 0.246E+03 0.467E+02 0.141E+02 -.287E+03 -.530E+02 -.183E+02 0.404E+02 0.636E+01 0.418E+01 -.213E-02 0.232E-03 -.261E-03 -.246E+03 0.467E+02 -.141E+02 0.287E+03 -.530E+02 0.183E+02 -.404E+02 0.636E+01 -.418E+01 0.213E-02 0.232E-03 0.261E-03 -.279E+03 0.179E+02 -.135E+01 0.326E+03 -.199E+02 0.235E+01 -.470E+02 0.191E+01 -.102E+01 0.171E-02 -.148E-02 -.104E-02 0.279E+03 0.179E+02 0.135E+01 -.326E+03 -.199E+02 -.235E+01 0.470E+02 0.191E+01 0.102E+01 -.171E-02 -.148E-02 0.104E-02 0.279E+03 -.179E+02 0.135E+01 -.326E+03 0.199E+02 -.235E+01 0.470E+02 -.191E+01 0.102E+01 -.171E-02 0.148E-02 0.104E-02 -.279E+03 -.179E+02 -.135E+01 0.326E+03 0.199E+02 0.235E+01 -.470E+02 -.191E+01 -.102E+01 0.171E-02 0.148E-02 -.104E-02 -.119E+02 -.715E-05 -.122E+03 -.303E+01 0.249E-05 0.903E+02 0.149E+02 -.214E-11 0.319E+02 0.330E-02 -.125E-08 -.156E-02 0.119E+02 0.715E-05 0.122E+03 0.303E+01 -.249E-05 -.903E+02 -.149E+02 0.214E-11 -.319E+02 -.330E-02 0.126E-08 0.156E-02 -.649E+00 0.105E-05 -.109E+03 -.339E+01 -.210E-05 0.757E+02 0.404E+01 -.221E-11 0.330E+02 0.724E-03 0.197E-08 0.304E-03 0.649E+00 -.105E-05 0.109E+03 0.339E+01 0.210E-05 -.757E+02 -.404E+01 0.221E-11 -.330E+02 -.724E-03 -.198E-08 -.304E-03 0.272E+02 0.531E+02 -.178E+01 -.317E+02 -.212E+02 -.832E+01 0.453E+01 -.319E+02 0.101E+02 -.161E-02 -.283E-02 -.106E-02 -.272E+02 0.531E+02 0.178E+01 0.317E+02 -.212E+02 0.832E+01 -.453E+01 -.319E+02 -.101E+02 0.161E-02 -.283E-02 0.106E-02 -.272E+02 -.531E+02 0.178E+01 0.317E+02 0.212E+02 0.832E+01 -.453E+01 0.319E+02 -.101E+02 0.161E-02 0.283E-02 0.106E-02 0.272E+02 -.531E+02 -.178E+01 -.317E+02 0.212E+02 -.832E+01 0.453E+01 0.319E+02 0.101E+02 -.161E-02 0.283E-02 -.106E-02 0.199E+02 -.108E+03 0.153E+03 -.553E+02 0.101E+03 -.171E+03 0.354E+02 0.629E+01 0.180E+02 0.163E-02 -.294E-03 -.905E-03 -.199E+02 -.108E+03 -.153E+03 0.553E+02 0.101E+03 0.171E+03 -.354E+02 0.629E+01 -.180E+02 -.163E-02 -.294E-03 0.905E-03 -.199E+02 0.108E+03 -.153E+03 0.553E+02 -.101E+03 0.171E+03 -.354E+02 -.629E+01 -.180E+02 -.163E-02 0.294E-03 0.905E-03 0.199E+02 0.108E+03 0.153E+03 -.553E+02 -.101E+03 -.171E+03 0.354E+02 -.629E+01 0.180E+02 0.163E-02 0.294E-03 -.905E-03 0.221E+02 0.996E+02 0.120E+03 -.589E+02 -.870E+02 -.124E+03 0.368E+02 -.126E+02 0.388E+01 -.709E-04 -.228E-02 0.486E-02 -.221E+02 0.996E+02 -.120E+03 0.589E+02 -.870E+02 0.124E+03 -.368E+02 -.126E+02 -.388E+01 0.709E-04 -.228E-02 -.486E-02 -.221E+02 -.996E+02 -.120E+03 0.589E+02 0.870E+02 0.124E+03 -.368E+02 0.126E+02 -.388E+01 0.709E-04 0.228E-02 -.486E-02 0.221E+02 -.996E+02 0.120E+03 -.589E+02 0.870E+02 -.124E+03 0.368E+02 0.126E+02 0.388E+01 -.709E-04 0.228E-02 0.486E-02 -.180E+02 0.337E+02 -.281E+02 0.397E+02 -.118E+02 0.411E+02 -.217E+02 -.219E+02 -.130E+02 0.811E-03 -.556E-03 -.585E-03 0.180E+02 0.337E+02 0.281E+02 -.397E+02 -.118E+02 -.411E+02 0.217E+02 -.219E+02 0.130E+02 -.811E-03 -.556E-03 0.585E-03 0.180E+02 -.337E+02 0.281E+02 -.397E+02 0.118E+02 -.411E+02 0.217E+02 0.219E+02 0.130E+02 -.811E-03 0.556E-03 0.585E-03 -.180E+02 -.337E+02 -.281E+02 0.397E+02 0.118E+02 0.411E+02 -.217E+02 0.219E+02 -.130E+02 0.811E-03 0.556E-03 -.585E-03 0.345E+02 -.425E-05 -.528E+02 -.628E+02 0.969E-08 0.298E+02 0.283E+02 -.153E-11 0.229E+02 0.145E-02 0.176E-07 0.231E-02 -.345E+02 0.425E-05 0.528E+02 0.628E+02 -.968E-08 -.298E+02 -.283E+02 0.153E-11 -.229E+02 -.145E-02 -.176E-07 -.231E-02 -.738E+02 -.878E-06 -.346E+02 0.817E+02 0.540E-06 0.359E+02 -.790E+01 0.809E-13 -.122E+01 -.166E-03 -.950E-09 -.129E-03 0.738E+02 0.878E-06 0.346E+02 -.817E+02 -.540E-06 -.359E+02 0.790E+01 -.809E-13 0.122E+01 0.166E-03 0.950E-09 0.129E-03 0.290E+02 -.715E-07 -.949E+02 -.328E+02 0.430E-06 0.103E+03 0.379E+01 0.510E-12 -.760E+01 -.136E-03 0.639E-08 0.159E-03 -.290E+02 0.715E-07 0.949E+02 0.328E+02 -.430E-06 -.103E+03 -.379E+01 -.510E-12 0.760E+01 0.136E-03 -.639E-08 -.159E-03 -.533E+02 -.109E-05 -.391E+02 0.601E+02 -.180E-06 0.420E+02 -.676E+01 0.191E-12 -.286E+01 0.309E-03 0.111E-08 0.767E-04 0.533E+02 0.109E-05 0.391E+02 -.601E+02 0.180E-06 -.420E+02 0.676E+01 -.191E-12 0.286E+01 -.309E-03 -.111E-08 -.767E-04 0.482E+02 -.290E-06 -.893E+02 -.534E+02 0.587E-07 0.960E+02 0.522E+01 0.446E-12 -.664E+01 -.117E-04 -.884E-09 0.894E-04 -.482E+02 0.290E-06 0.893E+02 0.534E+02 -.587E-07 -.960E+02 -.522E+01 -.446E-12 0.664E+01 0.117E-04 0.883E-09 -.894E-04 -.350E+02 0.277E+02 -.494E+02 0.393E+02 -.297E+02 0.547E+02 -.431E+01 0.194E+01 -.523E+01 -.127E-03 -.241E-03 0.115E-03 0.350E+02 0.277E+02 0.494E+02 -.393E+02 -.297E+02 -.547E+02 0.431E+01 0.194E+01 0.523E+01 0.127E-03 -.241E-03 -.115E-03 0.350E+02 -.277E+02 0.494E+02 -.393E+02 0.297E+02 -.547E+02 0.431E+01 -.194E+01 0.523E+01 0.127E-03 0.241E-03 -.115E-03 -.350E+02 -.277E+02 -.494E+02 0.393E+02 0.297E+02 0.547E+02 -.431E+01 -.194E+01 -.523E+01 -.127E-03 0.241E-03 0.115E-03 0.419E+02 0.648E+02 0.196E+02 -.461E+02 -.709E+02 -.215E+02 0.422E+01 0.607E+01 0.192E+01 -.122E-04 -.325E-03 0.751E-04 -.419E+02 0.648E+02 -.196E+02 0.461E+02 -.709E+02 0.215E+02 -.422E+01 0.607E+01 -.192E+01 0.122E-04 -.325E-03 -.751E-04 -.419E+02 -.648E+02 -.196E+02 0.461E+02 0.709E+02 0.215E+02 -.422E+01 -.607E+01 -.192E+01 0.122E-04 0.325E-03 -.751E-04 0.419E+02 -.648E+02 0.196E+02 -.461E+02 0.709E+02 -.215E+02 0.422E+01 -.607E+01 0.192E+01 -.122E-04 0.325E-03 0.751E-04 -.625E+02 -.183E+02 0.471E+02 0.695E+02 0.179E+02 -.507E+02 -.695E+01 0.410E+00 0.365E+01 0.322E-03 -.514E-04 -.722E-05 0.625E+02 -.183E+02 -.471E+02 -.695E+02 0.179E+02 0.507E+02 0.695E+01 0.410E+00 -.365E+01 -.322E-03 -.514E-04 0.722E-05 0.625E+02 0.183E+02 -.471E+02 -.695E+02 -.179E+02 0.507E+02 0.695E+01 -.410E+00 -.365E+01 -.322E-03 0.514E-04 0.722E-05 -.625E+02 0.183E+02 0.471E+02 0.695E+02 -.179E+02 -.507E+02 -.695E+01 -.410E+00 0.365E+01 0.322E-03 0.514E-04 -.722E-05 -.200E+02 -.454E+02 -.242E+02 0.214E+02 0.489E+02 0.311E+02 -.137E+01 -.352E+01 -.688E+01 0.236E-03 -.228E-04 0.203E-04 0.200E+02 -.454E+02 0.242E+02 -.214E+02 0.489E+02 -.311E+02 0.137E+01 -.352E+01 0.688E+01 -.236E-03 -.228E-04 -.203E-04 0.200E+02 0.454E+02 0.242E+02 -.214E+02 -.489E+02 -.311E+02 0.137E+01 0.352E+01 0.688E+01 -.236E-03 0.228E-04 -.203E-04 -.200E+02 0.454E+02 -.242E+02 0.214E+02 -.489E+02 0.311E+02 -.137E+01 0.352E+01 -.688E+01 0.236E-03 0.228E-04 0.203E-04 -.529E+02 0.273E+02 0.654E+02 0.585E+02 -.280E+02 -.716E+02 -.564E+01 0.581E+00 0.617E+01 0.240E-03 -.504E-03 0.279E-04 0.529E+02 0.273E+02 -.654E+02 -.585E+02 -.280E+02 0.716E+02 0.564E+01 0.581E+00 -.617E+01 -.240E-03 -.504E-03 -.279E-04 0.529E+02 -.273E+02 -.654E+02 -.585E+02 0.280E+02 0.716E+02 0.564E+01 -.581E+00 -.617E+01 -.240E-03 0.504E-03 -.279E-04 -.529E+02 -.273E+02 0.654E+02 0.585E+02 0.280E+02 -.716E+02 -.564E+01 -.581E+00 0.617E+01 0.240E-03 0.504E-03 0.279E-04 -.304E+02 0.489E+02 -.233E+02 0.330E+02 -.528E+02 0.297E+02 -.264E+01 0.390E+01 -.640E+01 0.438E-04 -.326E-03 0.111E-03 0.304E+02 0.489E+02 0.233E+02 -.330E+02 -.528E+02 -.297E+02 0.264E+01 0.390E+01 0.640E+01 -.438E-04 -.326E-03 -.111E-03 0.304E+02 -.489E+02 0.233E+02 -.330E+02 0.528E+02 -.297E+02 0.264E+01 -.390E+01 0.640E+01 -.438E-04 0.326E-03 -.111E-03 -.304E+02 -.489E+02 -.233E+02 0.330E+02 0.528E+02 0.297E+02 -.264E+01 -.390E+01 -.640E+01 0.438E-04 0.326E-03 0.111E-03 -.248E+01 0.803E+02 -.256E+01 0.314E+01 -.880E+02 0.191E+01 -.695E+00 0.769E+01 0.639E+00 -.404E-04 -.778E-04 0.417E-05 0.248E+01 0.803E+02 0.256E+01 -.314E+01 -.880E+02 -.191E+01 0.695E+00 0.769E+01 -.639E+00 0.404E-04 -.777E-04 -.417E-05 0.248E+01 -.803E+02 0.256E+01 -.314E+01 0.880E+02 -.191E+01 0.695E+00 -.769E+01 -.639E+00 0.404E-04 0.778E-04 -.417E-05 -.248E+01 -.803E+02 -.256E+01 0.314E+01 0.880E+02 0.191E+01 -.695E+00 -.769E+01 0.639E+00 -.404E-04 0.777E-04 0.417E-05 0.463E+02 -.114E+02 0.214E+02 -.531E+02 0.132E+02 -.252E+02 0.677E+01 -.185E+01 0.380E+01 0.288E-03 -.244E-03 0.307E-04 -.463E+02 -.114E+02 -.214E+02 0.531E+02 0.132E+02 0.252E+02 -.677E+01 -.185E+01 -.380E+01 -.288E-03 -.244E-03 -.307E-04 -.463E+02 0.114E+02 -.214E+02 0.531E+02 -.132E+02 0.252E+02 -.677E+01 0.185E+01 -.380E+01 -.288E-03 0.244E-03 -.307E-04 0.463E+02 0.114E+02 0.214E+02 -.531E+02 -.132E+02 -.252E+02 0.677E+01 0.185E+01 0.380E+01 0.288E-03 0.244E-03 0.307E-04 -.594E+02 0.197E-06 0.154E+02 0.665E+02 0.167E-06 -.179E+02 -.708E+01 -.166E-12 0.245E+01 0.504E-03 0.203E-08 0.820E-04 0.594E+02 -.197E-06 -.154E+02 -.665E+02 -.167E-06 0.179E+02 0.708E+01 0.166E-12 -.245E+01 -.504E-03 -.203E-08 -.820E-04 0.133E+02 -.106E-06 -.800E+02 -.137E+02 -.120E-07 0.882E+02 0.418E+00 0.546E-12 -.814E+01 0.370E-03 0.617E-09 0.278E-04 -.133E+02 0.106E-06 0.800E+02 0.137E+02 0.120E-07 -.882E+02 -.418E+00 -.546E-12 0.814E+01 -.370E-03 -.617E-09 -.278E-04 ----------------------------------------------------------------------------------------------- -.134E-09 -.232E-09 -.455E-09 -.108E-12 0.334E-12 0.398E-12 -.240E-13 0.866E-14 0.000E+00 0.818E-11 0.143E-10 0.195E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44150 -0.00000 3.87527 0.008034 0.000000 -0.002377 5.53047 -0.00000 5.47727 -0.008034 -0.000000 0.002377 2.92241 -0.00000 8.85227 0.002047 -0.000000 0.004123 16.04956 -0.00000 0.50026 -0.002047 0.000000 -0.004123 23.00641 4.92293 7.78978 0.003094 0.002478 0.000569 15.86288 4.92293 1.34180 -0.003094 0.002478 -0.000569 5.91422 3.07936 1.45228 -0.003094 -0.002478 -0.000569 13.05775 3.07936 7.90026 0.003094 -0.002478 0.000569 9.48599 -0.00000 4.67627 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.51166 4.00114 4.73151 -0.000000 -0.000000 0.000000 14.46032 4.00114 4.62103 -0.000000 -0.000000 0.000000 19.70172 4.01159 2.14564 0.002380 -0.002133 -0.004655 19.16756 4.01159 6.98593 -0.002380 -0.002133 0.004655 9.21891 3.99069 7.09641 -0.002380 0.002133 0.004655 9.75307 3.99069 2.25612 0.002380 0.002133 -0.004655 21.33287 5.26340 4.71048 0.012184 -0.001431 0.014557 17.53642 5.26340 4.42109 -0.012184 -0.001431 -0.014557 7.58776 2.73889 4.53157 -0.012184 0.001431 -0.014557 11.38421 2.73889 4.82096 0.012184 0.001431 0.014557 17.04367 2.75034 9.26369 -0.028441 -0.033008 0.017480 21.82561 2.75034 -0.13212 0.028441 -0.033008 -0.017480 11.87696 5.25195 -0.02164 0.028441 0.033008 -0.017480 7.09502 5.25195 9.37418 -0.028441 0.033008 0.017480 3.91221 -0.00000 2.53945 0.001986 -0.000000 0.006701 15.05977 -0.00000 6.81309 -0.001986 0.000000 -0.006701 2.23108 -0.00000 5.74807 0.014960 -0.000000 0.013291 16.74090 -0.00000 3.60447 -0.014960 0.000000 -0.013291 23.43484 6.21017 1.02726 -0.002772 -0.001848 -0.002534 15.43445 6.21017 8.10432 0.002772 -0.001848 0.002534 5.48579 1.79212 8.21480 0.002772 0.001848 0.002534 13.48618 1.79212 1.13774 -0.002772 0.001848 -0.002534 20.44054 3.86419 8.57142 -0.020146 0.009456 -0.013391 18.42874 3.86419 0.56015 0.020146 0.009456 0.013391 8.48009 4.13810 0.67063 0.020146 -0.009456 0.013391 10.49189 4.13810 8.68190 -0.020146 -0.009456 -0.013391 20.92962 4.15504 3.81755 -0.009316 0.003724 0.005528 17.93967 4.15504 5.31402 0.009316 0.003724 -0.005528 7.99101 3.84725 5.42450 0.009316 -0.003724 -0.005528 10.98096 3.84725 3.92803 -0.009316 -0.003724 0.005528 20.74837 5.07959 6.05344 -0.010087 -0.004715 -0.006107 18.12092 5.07959 3.07813 0.010087 -0.004715 0.006107 8.17226 2.92270 3.18862 0.010087 0.004715 0.006107 10.79972 2.92270 6.16392 -0.010087 0.004715 -0.006107 20.89165 6.57593 4.11869 -0.023263 0.004369 -0.004037 17.97764 6.57593 5.01289 0.023263 0.004369 0.004037 8.02898 1.42636 5.12337 0.023263 -0.004369 0.004037 10.94300 1.42636 4.22917 -0.023263 -0.004369 -0.004037 20.37885 1.45091 8.86365 -0.004495 0.016471 0.005592 18.49044 1.45091 0.26792 0.004495 0.016471 -0.005592 8.54179 6.55138 0.37841 0.004495 -0.016471 -0.005592 10.43019 6.55138 8.97413 -0.004495 -0.016471 0.005592 21.29168 2.95208 1.24518 -0.020052 0.002091 0.010290 17.57761 2.95208 7.88639 0.020052 0.002091 -0.010290 7.62895 5.05021 7.99687 0.020052 -0.002091 -0.010290 11.34302 5.05021 1.35567 -0.020052 -0.002091 0.010290 22.81911 5.33562 4.81920 0.022086 -0.006196 -0.000273 16.05018 5.33562 4.31238 -0.022086 -0.006196 0.000273 6.10152 2.66667 4.42286 -0.022086 0.006196 0.000273 12.87045 2.66667 4.92968 0.022086 0.006196 -0.000273 3.39784 2.68751 0.10602 0.012798 0.003621 0.003216 15.57413 2.68751 9.24652 -0.012798 0.003621 -0.003216 25.52279 5.31478 9.13603 -0.012798 -0.003621 -0.003216 13.34650 5.31478 -0.00446 0.012798 -0.003621 0.003216 0.76361 -0.00000 1.92983 -0.002594 0.000000 -0.014003 18.20837 -0.00000 7.42271 0.002594 -0.000000 0.014003 10.01375 -0.00000 6.63822 0.004326 0.000000 -0.002240 8.95823 -0.00000 2.71432 -0.004326 -0.000000 0.002240 3.63975 2.72411 6.10153 -0.006300 0.000912 0.017167 15.33223 2.72411 3.25100 0.006300 0.000912 -0.017167 25.28088 5.27818 3.14052 0.006300 -0.000912 -0.017167 13.58840 5.27818 5.99105 -0.006300 -0.000912 0.017167 20.43260 5.83271 1.47637 0.000298 -0.009477 0.006084 18.43669 5.83271 7.65520 -0.000298 -0.009477 -0.006084 8.48803 2.16958 7.76568 -0.000298 0.009477 -0.006084 10.48394 2.16958 1.58685 0.000298 0.009477 0.006084 19.81490 2.18249 6.22332 0.019203 0.025214 -0.002804 19.05438 2.18249 2.90825 -0.019203 0.025214 0.002804 9.10573 5.81980 3.01873 -0.019203 -0.025214 0.002804 9.86625 5.81980 6.33380 0.019203 -0.025214 -0.002804 3.61108 3.00102 3.18190 -0.000758 -0.004594 0.002491 15.36090 3.00102 6.17063 0.000758 -0.004594 -0.002491 25.30955 5.00127 6.06015 0.000758 0.004594 -0.002491 13.55974 5.00127 3.07142 -0.000758 0.004594 0.002491 12.27824 -0.00000 7.93183 0.009414 0.000000 -0.011730 6.69374 -0.00000 1.42070 -0.009414 -0.000000 0.011730 1.73345 -0.00000 2.09569 -0.011230 -0.000000 0.007839 17.23852 -0.00000 7.25685 0.011230 0.000000 -0.007839 0.34085 -0.00000 2.80433 -0.017812 -0.000000 0.014413 18.63113 -0.00000 6.54821 0.017812 0.000000 -0.014413 10.92843 -0.00000 7.04163 -0.004458 0.000000 -0.008364 8.04355 -0.00000 2.31091 0.004458 -0.000000 0.008364 9.41684 -0.00000 7.40475 -0.003538 -0.000000 0.001931 9.55514 -0.00000 1.94779 0.003538 0.000000 -0.001931 4.24989 2.42524 6.84322 0.004405 0.000275 -0.001989 14.72208 2.42524 2.50932 -0.004405 0.000275 0.001989 24.67074 5.57705 2.39884 -0.004405 -0.000275 0.001989 14.19855 5.57705 6.73274 0.004405 -0.000275 -0.001989 3.10524 1.92307 5.86275 0.005828 -0.004231 0.007816 15.86674 1.92307 3.48978 -0.005828 -0.004231 -0.007816 25.81539 6.07922 3.37930 -0.005828 0.004231 -0.007816 13.05389 6.07922 5.75227 0.005828 0.004231 0.007816 21.31802 5.78372 1.03934 -0.000580 0.002466 0.003296 17.55127 5.78372 8.09224 0.000580 0.002466 -0.003296 7.60261 2.21857 8.20272 0.000580 -0.002466 -0.003296 11.36936 2.21857 1.14982 -0.000580 -0.002466 0.003296 20.62761 6.27182 2.34038 -0.007444 0.002416 -0.000906 18.24168 6.27182 6.79119 0.007444 0.002416 0.000906 8.29302 1.73047 6.90168 0.007444 -0.002416 0.000906 10.67895 1.73047 2.45086 -0.007444 -0.002416 -0.000906 20.48877 2.11162 5.52218 -0.008693 0.008994 -0.004937 18.38052 2.11162 3.60939 0.008693 0.008994 0.004937 8.43186 5.89067 3.71988 0.008693 -0.008994 0.004937 10.54011 5.89067 5.63266 -0.008693 -0.008994 -0.004937 20.16647 1.69622 7.00762 0.004532 -0.017109 -0.006585 18.70282 1.69622 2.12396 -0.004532 -0.017109 0.006585 8.75417 6.30607 2.23444 -0.004532 0.017109 0.006585 10.21781 6.30607 7.11810 0.004532 0.017109 -0.006585 3.69131 2.01881 3.09447 -0.001203 -0.001795 0.003405 15.28067 2.01881 6.25806 0.001203 -0.001795 -0.003405 25.22933 5.98348 6.14758 0.001203 0.001795 -0.003405 13.63996 5.98348 2.98399 -0.001203 0.001795 0.003405 22.66878 3.21698 2.48911 0.004850 -0.006633 0.006339 16.20051 3.21698 6.64247 -0.004850 -0.006633 -0.006339 6.25185 4.78531 6.75295 -0.004850 0.006633 -0.006339 12.72013 4.78531 2.59959 0.004850 0.006633 0.006339 13.22548 -0.00000 7.63488 -0.002735 0.000000 -0.001473 5.74649 -0.00000 1.71766 0.002735 -0.000000 0.001473 12.25492 -0.00000 8.91243 0.004568 0.000000 -0.001117 6.71705 -0.00000 0.44011 -0.004568 -0.000000 0.001117 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7289829244 eV energy without entropy= -689.7289829244 energy(sigma->0) = -689.72898292 d Force = 0.1751516E-03[-0.520E-04, 0.402E-03] d Energy = 0.2430189E-03-0.679E-04 d Force =-0.2737967E+00[-0.274E+00,-0.274E+00] d Ewald =-0.5921719E+00 0.318E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.5856521E-03 (-0.5059291E-02) number of electron 560.0000022 magnetization augmentation part 35.0923256 magnetization free energy = -0.677340189052E+03 energy without entropy= -0.677340189052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.9752988E-04 (-0.1135442E-03) number of electron 560.0000022 magnetization augmentation part 35.0918736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9744 0.9744 free energy = -0.677340286582E+03 energy without entropy= -0.677340286582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8791991E-05 (-0.2262849E-05) number of electron 560.0000022 magnetization augmentation part 35.0918736 magnetization free energy = -0.677340277790E+03 energy without entropy= -0.677340277790E+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 -35.4937 2 -35.4937 3 -35.1324 4 -35.1324 5 -35.0387 6 -35.0387 7 -35.0387 8 -35.0387 9 -39.0968 10 -39.1622 11 -39.0276 12 -39.0276 13 -39.0381 14 -39.0381 15 -39.0381 16 -39.0381 17 -95.1257 18 -95.1257 19 -95.1257 20 -95.1257 21 -94.8519 22 -94.8519 23 -94.8519 24 -94.8519 25 -93.8618 26 -93.8618 27 -93.3368 28 -93.3368 29 -93.2216 30 -93.2216 31 -93.2216 32 -93.2216 33 -74.4184 34 -74.4184 35 -74.4184 36 -74.4184 37 -74.6232 38 -74.6232 39 -74.6232 40 -74.6232 41 -74.6152 42 -74.6152 43 -74.6152 44 -74.6152 45 -74.8046 46 -74.8046 47 -74.8046 48 -74.8046 49 -74.5962 50 -74.5962 51 -74.5962 52 -74.5962 53 -74.5110 54 -74.5110 55 -74.5110 56 -74.5110 57 -74.6959 58 -74.6959 59 -74.6959 60 -74.6959 61 -74.1744 62 -74.1744 63 -74.1744 64 -74.1744 65 -75.1690 66 -75.1690 67 -74.8461 68 -74.8461 69 -75.0890 70 -75.0890 71 -75.0890 72 -75.0890 73 -74.8581 74 -74.8581 75 -74.8581 76 -74.8581 77 -75.2839 78 -75.2839 79 -75.2839 80 -75.2839 81 -75.1181 82 -75.1181 83 -75.1181 84 -75.1181 85 -75.0474 86 -75.0474 87 -38.6826 88 -38.6826 89 -39.0675 90 -39.0675 91 -38.0002 92 -38.0002 93 -38.9286 94 -38.9286 95 -38.2463 96 -38.2463 97 -38.2463 98 -38.2463 99 -38.5563 100 -38.5563 101 -38.5563 102 -38.5563 103 -38.2650 104 -38.2650 105 -38.2650 106 -38.2650 107 -38.4920 108 -38.4920 109 -38.4920 110 -38.4920 111 -39.0429 112 -39.0429 113 -39.0429 114 -39.0429 115 -38.7309 116 -38.7309 117 -38.7309 118 -38.7309 119 -38.6141 120 -38.6140 121 -38.6141 122 -38.6140 123 -38.4669 124 -38.4669 125 -38.4669 126 -38.4669 127 -38.5571 128 -38.5571 129 -38.7185 130 -38.7185 E-fermi : -0.2226 XC(G=0): -8.5483 alpha+bet : -7.7370 Fermi energy: -0.2226215228 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2110 2.00000 2 -28.2110 2.00000 3 -27.8668 2.00000 4 -27.8667 2.00000 5 -27.7685 2.00000 6 -27.7685 2.00000 7 -27.7624 2.00000 8 -27.7623 2.00000 9 -23.5555 2.00000 10 -23.5465 2.00000 11 -23.4907 2.00000 12 -23.4875 2.00000 13 -23.2620 2.00000 14 -23.2563 2.00000 15 -23.2013 2.00000 16 -23.1968 2.00000 17 -20.0597 2.00000 18 -20.0354 2.00000 19 -19.9949 2.00000 20 -19.9741 2.00000 21 -19.9149 2.00000 22 -19.8902 2.00000 23 -19.8869 2.00000 24 -19.8867 2.00000 25 -19.8093 2.00000 26 -19.7951 2.00000 27 -19.7942 2.00000 28 -19.7896 2.00000 29 -19.7018 2.00000 30 -19.6983 2.00000 31 -19.6796 2.00000 32 -19.6755 2.00000 33 -19.6663 2.00000 34 -19.6471 2.00000 35 -19.6446 2.00000 36 -19.6388 2.00000 37 -19.4084 2.00000 38 -19.3666 2.00000 39 -19.3517 2.00000 40 -19.3466 2.00000 41 -19.3183 2.00000 42 -19.3176 2.00000 43 -19.3007 2.00000 44 -19.2966 2.00000 45 -19.2799 2.00000 46 -19.2762 2.00000 47 -19.2169 2.00000 48 -19.2119 2.00000 49 -19.1923 2.00000 50 -19.1496 2.00000 51 -19.1063 2.00000 52 -19.0864 2.00000 53 -19.0819 2.00000 54 -19.0701 2.00000 55 -19.0234 2.00000 56 -19.0205 2.00000 57 -19.0201 2.00000 58 -19.0042 2.00000 59 -18.9638 2.00000 60 -18.9417 2.00000 61 -18.9053 2.00000 62 -18.8800 2.00000 63 -13.5176 2.00000 64 -13.5161 2.00000 65 -12.9768 2.00000 66 -12.9708 2.00000 67 -12.9164 2.00000 68 -12.9136 2.00000 69 -12.8388 2.00000 70 -12.8356 2.00000 71 -11.7149 2.00000 72 -11.7148 2.00000 73 -11.7117 2.00000 74 -11.7099 2.00000 75 -11.6852 2.00000 76 -11.6850 2.00000 77 -11.4008 2.00000 78 -11.3970 2.00000 79 -11.3716 2.00000 80 -11.3675 2.00000 81 -11.3628 2.00000 82 -11.3616 2.00000 83 -11.3423 2.00000 84 -11.3368 2.00000 85 -11.3133 2.00000 86 -11.3093 2.00000 87 -11.2844 2.00000 88 -11.2805 2.00000 89 -11.2580 2.00000 90 -11.2543 2.00000 91 -11.2533 2.00000 92 -11.2530 2.00000 93 -11.2419 2.00000 94 -11.2404 2.00000 95 -9.5950 2.00000 96 -9.4243 2.00000 97 -9.3918 2.00000 98 -9.2412 2.00000 99 -9.2216 2.00000 100 -9.0026 2.00000 101 -8.9947 2.00000 102 -8.8428 2.00000 103 -8.1009 2.00000 104 -7.9724 2.00000 105 -7.8928 2.00000 106 -7.8435 2.00000 107 -7.8313 2.00000 108 -7.8110 2.00000 109 -7.7651 2.00000 110 -7.7520 2.00000 111 -7.7283 2.00000 112 -7.6397 2.00000 113 -7.6357 2.00000 114 -7.6174 2.00000 115 -7.5742 2.00000 116 -7.5528 2.00000 117 -7.5416 2.00000 118 -7.5079 2.00000 119 -7.4706 2.00000 120 -7.4624 2.00000 121 -7.4032 2.00000 122 -7.3235 2.00000 123 -7.3202 2.00000 124 -7.1988 2.00000 125 -7.1304 2.00000 126 -7.1138 2.00000 127 -7.0906 2.00000 128 -7.0185 2.00000 129 -6.9147 2.00000 130 -6.8804 2.00000 131 -6.7803 2.00000 132 -6.7702 2.00000 133 -6.7378 2.00000 134 -6.7208 2.00000 135 -6.6788 2.00000 136 -6.6315 2.00000 137 -6.5285 2.00000 138 -6.5145 2.00000 139 -6.5050 2.00000 140 -6.3904 2.00000 141 -6.3761 2.00000 142 -6.3661 2.00000 143 -6.2415 2.00000 144 -6.2336 2.00000 145 -6.0869 2.00000 146 -6.0847 2.00000 147 -5.8942 2.00000 148 -5.8550 2.00000 149 -5.4924 2.00000 150 -5.4560 2.00000 151 -5.3122 2.00000 152 -5.2903 2.00000 153 -5.0876 2.00000 154 -5.0311 2.00000 155 -5.0242 2.00000 156 -4.9722 2.00000 157 -4.9595 2.00000 158 -4.8070 2.00000 159 -4.6962 2.00000 160 -4.6794 2.00000 161 -4.6769 2.00000 162 -4.5803 2.00000 163 -4.5529 2.00000 164 -4.5095 2.00000 165 -4.4782 2.00000 166 -4.4456 2.00000 167 -4.2943 2.00000 168 -4.2803 2.00000 169 -3.9295 2.00000 170 -3.8523 2.00000 171 -3.8282 2.00000 172 -3.7862 2.00000 173 -3.7561 2.00000 174 -3.7306 2.00000 175 -3.6511 2.00000 176 -3.6180 2.00000 177 -3.6027 2.00000 178 -3.5816 2.00000 179 -3.5412 2.00000 180 -3.4899 2.00000 181 -3.4013 2.00000 182 -3.3964 2.00000 183 -3.3944 2.00000 184 -3.3743 2.00000 185 -3.3293 2.00000 186 -3.3179 2.00000 187 -3.2937 2.00000 188 -3.2584 2.00000 189 -3.2577 2.00000 190 -3.2356 2.00000 191 -3.1770 2.00000 192 -3.1278 2.00000 193 -3.1062 2.00000 194 -3.0839 2.00000 195 -3.0530 2.00000 196 -2.9795 2.00000 197 -2.9756 2.00000 198 -2.9577 2.00000 199 -2.9461 2.00000 200 -2.8913 2.00000 201 -2.8764 2.00000 202 -2.8014 2.00000 203 -2.7410 2.00000 204 -2.7315 2.00000 205 -2.7202 2.00000 206 -2.6925 2.00000 207 -2.6737 2.00000 208 -2.6559 2.00000 209 -2.5431 2.00000 210 -2.5277 2.00000 211 -2.4300 2.00000 212 -2.3989 2.00000 213 -2.3894 2.00000 214 -2.3832 2.00000 215 -2.3134 2.00000 216 -2.3108 2.00000 217 -2.2961 2.00000 218 -2.2414 2.00000 219 -2.2132 2.00000 220 -2.1425 2.00000 221 -2.0807 2.00000 222 -2.0805 2.00000 223 -2.0584 2.00000 224 -1.9307 2.00000 225 -1.9273 2.00000 226 -1.9179 2.00000 227 -1.9062 2.00000 228 -1.8812 2.00000 229 -1.6853 2.00000 230 -1.6810 2.00000 231 -1.6648 2.00000 232 -1.6563 2.00000 233 -1.6210 2.00000 234 -1.6164 2.00000 235 -1.5352 2.00000 236 -1.5072 2.00000 237 -1.4211 2.00000 238 -1.4210 2.00000 239 -1.3987 2.00000 240 -1.3434 2.00000 241 -1.3142 2.00000 242 -1.3075 2.00000 243 -1.3059 2.00000 244 -1.3009 2.00000 245 -1.2701 2.00000 246 -1.2255 2.00000 247 -1.2229 2.00000 248 -1.1967 2.00000 249 -1.1966 2.00000 250 -1.1709 2.00000 251 -1.1435 2.00000 252 -1.1102 2.00000 253 -1.1051 2.00000 254 -1.0790 2.00000 255 -1.0754 2.00000 256 -1.0622 2.00000 257 -1.0400 2.00000 258 -1.0293 2.00000 259 -1.0271 2.00000 260 -1.0092 2.00000 261 -0.9893 2.00000 262 -0.9834 2.00000 263 -0.9750 2.00000 264 -0.9723 2.00000 265 -0.9682 2.00000 266 -0.9563 2.00000 267 -0.9025 2.00000 268 -0.8885 2.00000 269 -0.8699 2.00000 270 -0.8511 2.00000 271 -0.8051 2.00000 272 -0.8039 2.00000 273 -0.8031 2.00000 274 -0.7751 2.00000 275 -0.7037 2.00000 276 -0.7030 2.00000 277 -0.6990 2.00000 278 -0.6894 2.00000 279 -0.4883 2.00000 280 -0.4783 2.00000 281 4.4806 0.00000 282 5.6232 0.00000 283 5.7959 0.00000 284 6.1147 0.00000 285 6.2223 0.00000 286 6.3832 0.00000 287 6.4578 0.00000 288 6.5020 0.00000 289 6.6429 0.00000 290 6.7528 0.00000 291 6.8380 0.00000 292 6.9313 0.00000 293 6.9853 0.00000 294 7.0263 0.00000 295 7.1654 0.00000 296 7.1709 0.00000 297 7.1722 0.00000 298 7.2722 0.00000 299 7.3820 0.00000 300 7.4775 0.00000 301 7.5055 0.00000 302 7.5205 0.00000 303 7.5836 0.00000 304 7.5992 0.00000 305 7.6000 0.00000 306 7.6119 0.00000 307 7.6377 0.00000 308 7.7402 0.00000 309 7.7559 0.00000 310 7.8068 0.00000 311 7.8333 0.00000 312 7.8366 0.00000 313 7.8709 0.00000 314 7.9562 0.00000 315 7.9611 0.00000 316 7.9631 0.00000 317 7.9980 0.00000 318 8.0070 0.00000 319 8.0286 0.00000 320 8.0728 0.00000 321 8.0919 0.00000 322 8.1113 0.00000 323 8.1566 0.00000 324 8.2325 0.00000 325 8.2689 0.00000 326 8.2731 0.00000 327 8.2832 0.00000 328 8.3175 0.00000 329 8.3845 0.00000 330 8.4282 0.00000 331 8.4623 0.00000 332 8.5072 0.00000 333 8.5250 0.00000 334 8.5307 0.00000 335 8.5355 0.00000 336 8.5737 0.00000 337 8.6103 0.00000 338 8.6209 0.00000 339 8.7097 0.00000 340 8.7254 0.00000 341 8.7448 0.00000 342 8.7546 0.00000 343 8.7884 0.00000 344 8.8090 0.00000 345 8.8114 0.00000 346 8.8663 0.00000 347 8.9001 0.00000 348 8.9432 0.00000 349 8.9591 0.00000 350 9.0336 0.00000 351 9.0522 0.00000 352 9.0608 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2110 2.00000 2 -28.2110 2.00000 3 -27.8668 2.00000 4 -27.8668 2.00000 5 -27.7685 2.00000 6 -27.7685 2.00000 7 -27.7623 2.00000 8 -27.7623 2.00000 9 -23.5548 2.00000 10 -23.5472 2.00000 11 -23.4914 2.00000 12 -23.4867 2.00000 13 -23.2624 2.00000 14 -23.2559 2.00000 15 -23.2009 2.00000 16 -23.1973 2.00000 17 -20.0595 2.00000 18 -20.0348 2.00000 19 -19.9952 2.00000 20 -19.9756 2.00000 21 -19.9112 2.00000 22 -19.8912 2.00000 23 -19.8880 2.00000 24 -19.8867 2.00000 25 -19.8104 2.00000 26 -19.7963 2.00000 27 -19.7933 2.00000 28 -19.7897 2.00000 29 -19.7004 2.00000 30 -19.6995 2.00000 31 -19.6831 2.00000 32 -19.6722 2.00000 33 -19.6646 2.00000 34 -19.6496 2.00000 35 -19.6429 2.00000 36 -19.6389 2.00000 37 -19.4060 2.00000 38 -19.3688 2.00000 39 -19.3518 2.00000 40 -19.3484 2.00000 41 -19.3229 2.00000 42 -19.3132 2.00000 43 -19.2996 2.00000 44 -19.2980 2.00000 45 -19.2800 2.00000 46 -19.2736 2.00000 47 -19.2235 2.00000 48 -19.2083 2.00000 49 -19.1841 2.00000 50 -19.1554 2.00000 51 -19.1051 2.00000 52 -19.0867 2.00000 53 -19.0816 2.00000 54 -19.0710 2.00000 55 -19.0232 2.00000 56 -19.0207 2.00000 57 -19.0205 2.00000 58 -19.0035 2.00000 59 -18.9638 2.00000 60 -18.9416 2.00000 61 -18.9053 2.00000 62 -18.8801 2.00000 63 -13.5168 2.00000 64 -13.5168 2.00000 65 -12.9742 2.00000 66 -12.9736 2.00000 67 -12.9152 2.00000 68 -12.9148 2.00000 69 -12.8373 2.00000 70 -12.8369 2.00000 71 -11.7151 2.00000 72 -11.7147 2.00000 73 -11.7111 2.00000 74 -11.7105 2.00000 75 -11.6851 2.00000 76 -11.6850 2.00000 77 -11.3991 2.00000 78 -11.3989 2.00000 79 -11.3712 2.00000 80 -11.3710 2.00000 81 -11.3605 2.00000 82 -11.3602 2.00000 83 -11.3402 2.00000 84 -11.3401 2.00000 85 -11.3111 2.00000 86 -11.3110 2.00000 87 -11.2824 2.00000 88 -11.2823 2.00000 89 -11.2566 2.00000 90 -11.2563 2.00000 91 -11.2532 2.00000 92 -11.2530 2.00000 93 -11.2411 2.00000 94 -11.2411 2.00000 95 -9.5827 2.00000 96 -9.4576 2.00000 97 -9.3762 2.00000 98 -9.2587 2.00000 99 -9.1739 2.00000 100 -9.0567 2.00000 101 -8.9596 2.00000 102 -8.8505 2.00000 103 -8.0919 2.00000 104 -7.9739 2.00000 105 -7.9305 2.00000 106 -7.8310 2.00000 107 -7.8156 2.00000 108 -7.8051 2.00000 109 -7.7625 2.00000 110 -7.7619 2.00000 111 -7.6983 2.00000 112 -7.6964 2.00000 113 -7.5924 2.00000 114 -7.5867 2.00000 115 -7.5739 2.00000 116 -7.5709 2.00000 117 -7.5343 2.00000 118 -7.5292 2.00000 119 -7.4708 2.00000 120 -7.4621 2.00000 121 -7.3909 2.00000 122 -7.3392 2.00000 123 -7.2796 2.00000 124 -7.2137 2.00000 125 -7.1587 2.00000 126 -7.1235 2.00000 127 -7.0939 2.00000 128 -7.0781 2.00000 129 -6.8603 2.00000 130 -6.8512 2.00000 131 -6.8126 2.00000 132 -6.7695 2.00000 133 -6.7276 2.00000 134 -6.6811 2.00000 135 -6.6797 2.00000 136 -6.6307 2.00000 137 -6.5666 2.00000 138 -6.5318 2.00000 139 -6.4834 2.00000 140 -6.3931 2.00000 141 -6.3765 2.00000 142 -6.3667 2.00000 143 -6.2375 2.00000 144 -6.2353 2.00000 145 -6.0935 2.00000 146 -6.0760 2.00000 147 -5.8861 2.00000 148 -5.8635 2.00000 149 -5.4807 2.00000 150 -5.4640 2.00000 151 -5.3317 2.00000 152 -5.2867 2.00000 153 -5.0656 2.00000 154 -5.0509 2.00000 155 -5.0223 2.00000 156 -4.9709 2.00000 157 -4.8949 2.00000 158 -4.8645 2.00000 159 -4.7025 2.00000 160 -4.6952 2.00000 161 -4.6104 2.00000 162 -4.5879 2.00000 163 -4.5486 2.00000 164 -4.5347 2.00000 165 -4.4752 2.00000 166 -4.4651 2.00000 167 -4.3020 2.00000 168 -4.2770 2.00000 169 -3.9398 2.00000 170 -3.8674 2.00000 171 -3.8070 2.00000 172 -3.7845 2.00000 173 -3.7528 2.00000 174 -3.7217 2.00000 175 -3.6719 2.00000 176 -3.6473 2.00000 177 -3.5823 2.00000 178 -3.5733 2.00000 179 -3.5396 2.00000 180 -3.5123 2.00000 181 -3.4012 2.00000 182 -3.3953 2.00000 183 -3.3760 2.00000 184 -3.3590 2.00000 185 -3.3155 2.00000 186 -3.3106 2.00000 187 -3.2961 2.00000 188 -3.2883 2.00000 189 -3.2497 2.00000 190 -3.2297 2.00000 191 -3.1856 2.00000 192 -3.1066 2.00000 193 -3.1004 2.00000 194 -3.0715 2.00000 195 -3.0511 2.00000 196 -3.0223 2.00000 197 -3.0119 2.00000 198 -2.9699 2.00000 199 -2.9249 2.00000 200 -2.8704 2.00000 201 -2.8363 2.00000 202 -2.8232 2.00000 203 -2.7281 2.00000 204 -2.7277 2.00000 205 -2.7104 2.00000 206 -2.6982 2.00000 207 -2.6747 2.00000 208 -2.6602 2.00000 209 -2.5534 2.00000 210 -2.5206 2.00000 211 -2.4221 2.00000 212 -2.4194 2.00000 213 -2.3680 2.00000 214 -2.3624 2.00000 215 -2.3217 2.00000 216 -2.3099 2.00000 217 -2.3007 2.00000 218 -2.2685 2.00000 219 -2.2273 2.00000 220 -2.1205 2.00000 221 -2.0992 2.00000 222 -2.0669 2.00000 223 -2.0475 2.00000 224 -1.9363 2.00000 225 -1.9326 2.00000 226 -1.9206 2.00000 227 -1.9041 2.00000 228 -1.8915 2.00000 229 -1.6842 2.00000 230 -1.6816 2.00000 231 -1.6546 2.00000 232 -1.6465 2.00000 233 -1.6359 2.00000 234 -1.5870 2.00000 235 -1.5270 2.00000 236 -1.5257 2.00000 237 -1.4369 2.00000 238 -1.4174 2.00000 239 -1.3973 2.00000 240 -1.3380 2.00000 241 -1.3350 2.00000 242 -1.3109 2.00000 243 -1.2894 2.00000 244 -1.2824 2.00000 245 -1.2669 2.00000 246 -1.2372 2.00000 247 -1.2283 2.00000 248 -1.2199 2.00000 249 -1.1840 2.00000 250 -1.1537 2.00000 251 -1.1462 2.00000 252 -1.1186 2.00000 253 -1.1128 2.00000 254 -1.1068 2.00000 255 -1.0663 2.00000 256 -1.0648 2.00000 257 -1.0552 2.00000 258 -1.0240 2.00000 259 -1.0141 2.00000 260 -0.9988 2.00000 261 -0.9984 2.00000 262 -0.9775 2.00000 263 -0.9648 2.00000 264 -0.9616 2.00000 265 -0.9417 2.00000 266 -0.9252 2.00000 267 -0.9200 2.00000 268 -0.9074 2.00000 269 -0.8762 2.00000 270 -0.8616 2.00000 271 -0.8394 2.00000 272 -0.8047 2.00000 273 -0.8044 2.00000 274 -0.7701 2.00000 275 -0.7179 2.00000 276 -0.7056 2.00000 277 -0.6938 2.00000 278 -0.6516 2.00000 279 -0.4971 2.00000 280 -0.4866 2.00000 281 4.8373 0.00000 282 4.9899 0.00000 283 5.9082 0.00000 284 5.9881 0.00000 285 6.2667 0.00000 286 6.4499 0.00000 287 6.4640 0.00000 288 6.5436 0.00000 289 6.7023 0.00000 290 6.8072 0.00000 291 6.9458 0.00000 292 7.0231 0.00000 293 7.0780 0.00000 294 7.0887 0.00000 295 7.0974 0.00000 296 7.2077 0.00000 297 7.2350 0.00000 298 7.3419 0.00000 299 7.3615 0.00000 300 7.3707 0.00000 301 7.4365 0.00000 302 7.4483 0.00000 303 7.5421 0.00000 304 7.5924 0.00000 305 7.6181 0.00000 306 7.6633 0.00000 307 7.6955 0.00000 308 7.7033 0.00000 309 7.7161 0.00000 310 7.7696 0.00000 311 7.7804 0.00000 312 7.8212 0.00000 313 7.8548 0.00000 314 7.8698 0.00000 315 7.9062 0.00000 316 7.9455 0.00000 317 7.9666 0.00000 318 8.0212 0.00000 319 8.0435 0.00000 320 8.0770 0.00000 321 8.1083 0.00000 322 8.1668 0.00000 323 8.1675 0.00000 324 8.2154 0.00000 325 8.2714 0.00000 326 8.2804 0.00000 327 8.3102 0.00000 328 8.3129 0.00000 329 8.3833 0.00000 330 8.3839 0.00000 331 8.3901 0.00000 332 8.4435 0.00000 333 8.4791 0.00000 334 8.5147 0.00000 335 8.5733 0.00000 336 8.6028 0.00000 337 8.6084 0.00000 338 8.6501 0.00000 339 8.6998 0.00000 340 8.7429 0.00000 341 8.7641 0.00000 342 8.7656 0.00000 343 8.7900 0.00000 344 8.8083 0.00000 345 8.8207 0.00000 346 8.8647 0.00000 347 8.9327 0.00000 348 8.9758 0.00000 349 8.9769 0.00000 350 9.0083 0.00000 351 9.0199 0.00000 352 9.0625 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2110 2.00000 2 -28.2110 2.00000 3 -27.8668 2.00000 4 -27.8667 2.00000 5 -27.7685 2.00000 6 -27.7685 2.00000 7 -27.7624 2.00000 8 -27.7623 2.00000 9 -23.5540 2.00000 10 -23.5480 2.00000 11 -23.4923 2.00000 12 -23.4859 2.00000 13 -23.2628 2.00000 14 -23.2555 2.00000 15 -23.2004 2.00000 16 -23.1977 2.00000 17 -20.0599 2.00000 18 -20.0351 2.00000 19 -19.9947 2.00000 20 -19.9743 2.00000 21 -19.9074 2.00000 22 -19.8913 2.00000 23 -19.8901 2.00000 24 -19.8895 2.00000 25 -19.8122 2.00000 26 -19.7959 2.00000 27 -19.7924 2.00000 28 -19.7896 2.00000 29 -19.7009 2.00000 30 -19.6984 2.00000 31 -19.6854 2.00000 32 -19.6674 2.00000 33 -19.6651 2.00000 34 -19.6534 2.00000 35 -19.6429 2.00000 36 -19.6371 2.00000 37 -19.4033 2.00000 38 -19.3706 2.00000 39 -19.3521 2.00000 40 -19.3499 2.00000 41 -19.3279 2.00000 42 -19.3086 2.00000 43 -19.3020 2.00000 44 -19.2958 2.00000 45 -19.2804 2.00000 46 -19.2720 2.00000 47 -19.2293 2.00000 48 -19.2001 2.00000 49 -19.1797 2.00000 50 -19.1621 2.00000 51 -19.1063 2.00000 52 -19.0867 2.00000 53 -19.0810 2.00000 54 -19.0706 2.00000 55 -19.0229 2.00000 56 -19.0212 2.00000 57 -19.0210 2.00000 58 -19.0026 2.00000 59 -18.9638 2.00000 60 -18.9415 2.00000 61 -18.9054 2.00000 62 -18.8803 2.00000 63 -13.5175 2.00000 64 -13.5162 2.00000 65 -12.9765 2.00000 66 -12.9713 2.00000 67 -12.9159 2.00000 68 -12.9138 2.00000 69 -12.8391 2.00000 70 -12.8351 2.00000 71 -11.7154 2.00000 72 -11.7146 2.00000 73 -11.7110 2.00000 74 -11.7106 2.00000 75 -11.6852 2.00000 76 -11.6849 2.00000 77 -11.4006 2.00000 78 -11.3972 2.00000 79 -11.3713 2.00000 80 -11.3683 2.00000 81 -11.3635 2.00000 82 -11.3611 2.00000 83 -11.3428 2.00000 84 -11.3363 2.00000 85 -11.3129 2.00000 86 -11.3102 2.00000 87 -11.2846 2.00000 88 -11.2802 2.00000 89 -11.2584 2.00000 90 -11.2538 2.00000 91 -11.2537 2.00000 92 -11.2529 2.00000 93 -11.2420 2.00000 94 -11.2404 2.00000 95 -9.5950 2.00000 96 -9.4183 2.00000 97 -9.3828 2.00000 98 -9.2366 2.00000 99 -9.2170 2.00000 100 -9.0368 2.00000 101 -9.0257 2.00000 102 -8.7982 2.00000 103 -8.0939 2.00000 104 -7.9801 2.00000 105 -7.9093 2.00000 106 -7.8575 2.00000 107 -7.8225 2.00000 108 -7.8029 2.00000 109 -7.7722 2.00000 110 -7.7619 2.00000 111 -7.7239 2.00000 112 -7.6205 2.00000 113 -7.6083 2.00000 114 -7.6018 2.00000 115 -7.5787 2.00000 116 -7.5589 2.00000 117 -7.5351 2.00000 118 -7.5166 2.00000 119 -7.4659 2.00000 120 -7.4455 2.00000 121 -7.3880 2.00000 122 -7.3677 2.00000 123 -7.3260 2.00000 124 -7.2183 2.00000 125 -7.1206 2.00000 126 -7.1162 2.00000 127 -7.0955 2.00000 128 -7.0282 2.00000 129 -6.9493 2.00000 130 -6.8892 2.00000 131 -6.7450 2.00000 132 -6.7429 2.00000 133 -6.7373 2.00000 134 -6.6915 2.00000 135 -6.6535 2.00000 136 -6.6489 2.00000 137 -6.5749 2.00000 138 -6.5404 2.00000 139 -6.4879 2.00000 140 -6.3849 2.00000 141 -6.3766 2.00000 142 -6.3597 2.00000 143 -6.2457 2.00000 144 -6.2301 2.00000 145 -6.1029 2.00000 146 -6.0644 2.00000 147 -5.8781 2.00000 148 -5.8724 2.00000 149 -5.5124 2.00000 150 -5.4136 2.00000 151 -5.3526 2.00000 152 -5.2834 2.00000 153 -5.0853 2.00000 154 -5.0570 2.00000 155 -4.9824 2.00000 156 -4.9768 2.00000 157 -4.9216 2.00000 158 -4.8185 2.00000 159 -4.7446 2.00000 160 -4.6889 2.00000 161 -4.6279 2.00000 162 -4.5658 2.00000 163 -4.5510 2.00000 164 -4.5078 2.00000 165 -4.4903 2.00000 166 -4.4753 2.00000 167 -4.3065 2.00000 168 -4.2745 2.00000 169 -3.9557 2.00000 170 -3.8447 2.00000 171 -3.8287 2.00000 172 -3.7836 2.00000 173 -3.7479 2.00000 174 -3.7381 2.00000 175 -3.6374 2.00000 176 -3.6233 2.00000 177 -3.6152 2.00000 178 -3.5552 2.00000 179 -3.5393 2.00000 180 -3.5263 2.00000 181 -3.4299 2.00000 182 -3.3931 2.00000 183 -3.3734 2.00000 184 -3.3588 2.00000 185 -3.3295 2.00000 186 -3.3021 2.00000 187 -3.2913 2.00000 188 -3.2769 2.00000 189 -3.2385 2.00000 190 -3.2284 2.00000 191 -3.1853 2.00000 192 -3.1393 2.00000 193 -3.1091 2.00000 194 -3.0695 2.00000 195 -3.0322 2.00000 196 -3.0100 2.00000 197 -2.9968 2.00000 198 -2.9518 2.00000 199 -2.9298 2.00000 200 -2.8665 2.00000 201 -2.8492 2.00000 202 -2.7987 2.00000 203 -2.7344 2.00000 204 -2.7279 2.00000 205 -2.7248 2.00000 206 -2.6964 2.00000 207 -2.6902 2.00000 208 -2.6458 2.00000 209 -2.5661 2.00000 210 -2.5121 2.00000 211 -2.4465 2.00000 212 -2.4038 2.00000 213 -2.3551 2.00000 214 -2.3538 2.00000 215 -2.3463 2.00000 216 -2.3095 2.00000 217 -2.3054 2.00000 218 -2.2270 2.00000 219 -2.2032 2.00000 220 -2.1594 2.00000 221 -2.0765 2.00000 222 -2.0739 2.00000 223 -2.0626 2.00000 224 -1.9426 2.00000 225 -1.9402 2.00000 226 -1.9279 2.00000 227 -1.9162 2.00000 228 -1.8826 2.00000 229 -1.6825 2.00000 230 -1.6732 2.00000 231 -1.6493 2.00000 232 -1.6492 2.00000 233 -1.6412 2.00000 234 -1.5854 2.00000 235 -1.5299 2.00000 236 -1.5195 2.00000 237 -1.4323 2.00000 238 -1.4124 2.00000 239 -1.4095 2.00000 240 -1.3640 2.00000 241 -1.3424 2.00000 242 -1.3030 2.00000 243 -1.2923 2.00000 244 -1.2913 2.00000 245 -1.2588 2.00000 246 -1.2541 2.00000 247 -1.2026 2.00000 248 -1.1927 2.00000 249 -1.1884 2.00000 250 -1.1569 2.00000 251 -1.1535 2.00000 252 -1.1193 2.00000 253 -1.1182 2.00000 254 -1.0973 2.00000 255 -1.0650 2.00000 256 -1.0475 2.00000 257 -1.0462 2.00000 258 -1.0366 2.00000 259 -1.0229 2.00000 260 -1.0158 2.00000 261 -1.0075 2.00000 262 -1.0009 2.00000 263 -0.9581 2.00000 264 -0.9491 2.00000 265 -0.9318 2.00000 266 -0.9290 2.00000 267 -0.9215 2.00000 268 -0.8898 2.00000 269 -0.8627 2.00000 270 -0.8500 2.00000 271 -0.8411 2.00000 272 -0.8337 2.00000 273 -0.8048 2.00000 274 -0.7712 2.00000 275 -0.7142 2.00000 276 -0.7128 2.00000 277 -0.6922 2.00000 278 -0.6573 2.00000 279 -0.4940 2.00000 280 -0.4803 2.00000 281 5.0319 0.00000 282 5.1863 0.00000 283 5.2650 0.00000 284 5.7963 0.00000 285 6.3866 0.00000 286 6.4366 0.00000 287 6.6541 0.00000 288 6.7257 0.00000 289 6.8194 0.00000 290 6.8853 0.00000 291 6.9193 0.00000 292 6.9547 0.00000 293 7.0796 0.00000 294 7.1657 0.00000 295 7.1790 0.00000 296 7.1907 0.00000 297 7.2209 0.00000 298 7.2525 0.00000 299 7.2948 0.00000 300 7.3413 0.00000 301 7.4054 0.00000 302 7.5445 0.00000 303 7.5559 0.00000 304 7.6050 0.00000 305 7.6362 0.00000 306 7.6718 0.00000 307 7.7112 0.00000 308 7.7243 0.00000 309 7.7299 0.00000 310 7.7386 0.00000 311 7.8132 0.00000 312 7.8211 0.00000 313 7.8317 0.00000 314 7.8821 0.00000 315 7.8856 0.00000 316 7.9310 0.00000 317 7.9449 0.00000 318 7.9579 0.00000 319 7.9604 0.00000 320 8.0578 0.00000 321 8.0821 0.00000 322 8.1225 0.00000 323 8.2165 0.00000 324 8.2495 0.00000 325 8.2563 0.00000 326 8.2914 0.00000 327 8.2999 0.00000 328 8.3083 0.00000 329 8.4014 0.00000 330 8.4432 0.00000 331 8.4469 0.00000 332 8.4897 0.00000 333 8.5098 0.00000 334 8.5479 0.00000 335 8.5494 0.00000 336 8.5636 0.00000 337 8.5947 0.00000 338 8.6084 0.00000 339 8.6590 0.00000 340 8.6638 0.00000 341 8.7046 0.00000 342 8.7106 0.00000 343 8.7443 0.00000 344 8.8404 0.00000 345 8.8489 0.00000 346 8.8550 0.00000 347 8.8700 0.00000 348 8.9150 0.00000 349 8.9413 0.00000 350 9.0090 0.00000 351 9.0178 0.00000 352 9.0334 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2110 2.00000 2 -28.2110 2.00000 3 -27.8668 2.00000 4 -27.8667 2.00000 5 -27.7685 2.00000 6 -27.7685 2.00000 7 -27.7624 2.00000 8 -27.7623 2.00000 9 -23.5553 2.00000 10 -23.5462 2.00000 11 -23.4906 2.00000 12 -23.4874 2.00000 13 -23.2623 2.00000 14 -23.2567 2.00000 15 -23.2015 2.00000 16 -23.1970 2.00000 17 -20.0658 2.00000 18 -20.0308 2.00000 19 -20.0110 2.00000 20 -19.9583 2.00000 21 -19.9099 2.00000 22 -19.8967 2.00000 23 -19.8853 2.00000 24 -19.8824 2.00000 25 -19.8092 2.00000 26 -19.7966 2.00000 27 -19.7913 2.00000 28 -19.7884 2.00000 29 -19.7012 2.00000 30 -19.6981 2.00000 31 -19.6871 2.00000 32 -19.6850 2.00000 33 -19.6642 2.00000 34 -19.6470 2.00000 35 -19.6421 2.00000 36 -19.6313 2.00000 37 -19.4033 2.00000 38 -19.3656 2.00000 39 -19.3532 2.00000 40 -19.3461 2.00000 41 -19.3186 2.00000 42 -19.3178 2.00000 43 -19.3013 2.00000 44 -19.2976 2.00000 45 -19.2788 2.00000 46 -19.2698 2.00000 47 -19.2179 2.00000 48 -19.2093 2.00000 49 -19.1959 2.00000 50 -19.1531 2.00000 51 -19.1040 2.00000 52 -19.0897 2.00000 53 -19.0833 2.00000 54 -19.0708 2.00000 55 -19.0244 2.00000 56 -19.0239 2.00000 57 -19.0202 2.00000 58 -19.0041 2.00000 59 -18.9632 2.00000 60 -18.9410 2.00000 61 -18.9055 2.00000 62 -18.8803 2.00000 63 -13.5194 2.00000 64 -13.5189 2.00000 65 -12.9783 2.00000 66 -12.9728 2.00000 67 -12.9084 2.00000 68 -12.9074 2.00000 69 -12.8394 2.00000 70 -12.8344 2.00000 71 -11.7158 2.00000 72 -11.7152 2.00000 73 -11.7119 2.00000 74 -11.7102 2.00000 75 -11.6875 2.00000 76 -11.6870 2.00000 77 -11.4010 2.00000 78 -11.3974 2.00000 79 -11.3723 2.00000 80 -11.3681 2.00000 81 -11.3625 2.00000 82 -11.3616 2.00000 83 -11.3436 2.00000 84 -11.3374 2.00000 85 -11.3132 2.00000 86 -11.3092 2.00000 87 -11.2847 2.00000 88 -11.2803 2.00000 89 -11.2571 2.00000 90 -11.2545 2.00000 91 -11.2543 2.00000 92 -11.2531 2.00000 93 -11.2422 2.00000 94 -11.2400 2.00000 95 -9.5491 2.00000 96 -9.3601 2.00000 97 -9.3452 2.00000 98 -9.2805 2.00000 99 -9.1692 2.00000 100 -9.0802 2.00000 101 -9.0619 2.00000 102 -8.9035 2.00000 103 -8.0578 2.00000 104 -8.0335 2.00000 105 -7.9732 2.00000 106 -7.8417 2.00000 107 -7.8329 2.00000 108 -7.8172 2.00000 109 -7.7528 2.00000 110 -7.7249 2.00000 111 -7.7082 2.00000 112 -7.6567 2.00000 113 -7.6231 2.00000 114 -7.6110 2.00000 115 -7.6055 2.00000 116 -7.5646 2.00000 117 -7.5184 2.00000 118 -7.4967 2.00000 119 -7.4525 2.00000 120 -7.4367 2.00000 121 -7.4267 2.00000 122 -7.3104 2.00000 123 -7.3076 2.00000 124 -7.2299 2.00000 125 -7.1874 2.00000 126 -7.0918 2.00000 127 -7.0238 2.00000 128 -7.0121 2.00000 129 -6.8703 2.00000 130 -6.8600 2.00000 131 -6.8221 2.00000 132 -6.7768 2.00000 133 -6.7008 2.00000 134 -6.6983 2.00000 135 -6.6749 2.00000 136 -6.6397 2.00000 137 -6.5200 2.00000 138 -6.4921 2.00000 139 -6.4704 2.00000 140 -6.4295 2.00000 141 -6.4177 2.00000 142 -6.3024 2.00000 143 -6.3004 2.00000 144 -6.2683 2.00000 145 -6.0894 2.00000 146 -6.0774 2.00000 147 -5.8888 2.00000 148 -5.8521 2.00000 149 -5.4987 2.00000 150 -5.4317 2.00000 151 -5.2920 2.00000 152 -5.2744 2.00000 153 -5.1170 2.00000 154 -5.0451 2.00000 155 -4.9983 2.00000 156 -4.9700 2.00000 157 -4.9519 2.00000 158 -4.8025 2.00000 159 -4.7032 2.00000 160 -4.6652 2.00000 161 -4.6527 2.00000 162 -4.6122 2.00000 163 -4.5893 2.00000 164 -4.5004 2.00000 165 -4.4576 2.00000 166 -4.4217 2.00000 167 -4.3834 2.00000 168 -4.3562 2.00000 169 -3.9147 2.00000 170 -3.9091 2.00000 171 -3.8649 2.00000 172 -3.7544 2.00000 173 -3.7286 2.00000 174 -3.7066 2.00000 175 -3.6151 2.00000 176 -3.5881 2.00000 177 -3.5313 2.00000 178 -3.4681 2.00000 179 -3.4631 2.00000 180 -3.4492 2.00000 181 -3.4459 2.00000 182 -3.3742 2.00000 183 -3.3475 2.00000 184 -3.3413 2.00000 185 -3.3113 2.00000 186 -3.3103 2.00000 187 -3.2723 2.00000 188 -3.2662 2.00000 189 -3.2602 2.00000 190 -3.2159 2.00000 191 -3.2019 2.00000 192 -3.1834 2.00000 193 -3.1451 2.00000 194 -3.0925 2.00000 195 -3.0793 2.00000 196 -3.0356 2.00000 197 -3.0185 2.00000 198 -3.0028 2.00000 199 -2.9495 2.00000 200 -2.9179 2.00000 201 -2.8733 2.00000 202 -2.7964 2.00000 203 -2.7818 2.00000 204 -2.7737 2.00000 205 -2.7561 2.00000 206 -2.7510 2.00000 207 -2.6857 2.00000 208 -2.6712 2.00000 209 -2.5411 2.00000 210 -2.5262 2.00000 211 -2.4308 2.00000 212 -2.3882 2.00000 213 -2.3831 2.00000 214 -2.3552 2.00000 215 -2.3312 2.00000 216 -2.3164 2.00000 217 -2.2818 2.00000 218 -2.1533 2.00000 219 -2.1471 2.00000 220 -2.1244 2.00000 221 -2.0941 2.00000 222 -2.0714 2.00000 223 -2.0223 2.00000 224 -1.9438 2.00000 225 -1.9170 2.00000 226 -1.9156 2.00000 227 -1.9143 2.00000 228 -1.9129 2.00000 229 -1.6642 2.00000 230 -1.6553 2.00000 231 -1.6482 2.00000 232 -1.6404 2.00000 233 -1.6383 2.00000 234 -1.6045 2.00000 235 -1.5512 2.00000 236 -1.5377 2.00000 237 -1.4480 2.00000 238 -1.4258 2.00000 239 -1.4011 2.00000 240 -1.3403 2.00000 241 -1.3229 2.00000 242 -1.2975 2.00000 243 -1.2971 2.00000 244 -1.2852 2.00000 245 -1.2702 2.00000 246 -1.2426 2.00000 247 -1.2098 2.00000 248 -1.1967 2.00000 249 -1.1894 2.00000 250 -1.1577 2.00000 251 -1.1275 2.00000 252 -1.1131 2.00000 253 -1.1052 2.00000 254 -1.0832 2.00000 255 -1.0790 2.00000 256 -1.0615 2.00000 257 -1.0542 2.00000 258 -1.0484 2.00000 259 -1.0413 2.00000 260 -1.0111 2.00000 261 -1.0044 2.00000 262 -0.9958 2.00000 263 -0.9781 2.00000 264 -0.9654 2.00000 265 -0.9603 2.00000 266 -0.9583 2.00000 267 -0.9102 2.00000 268 -0.8958 2.00000 269 -0.8891 2.00000 270 -0.8586 2.00000 271 -0.8459 2.00000 272 -0.8075 2.00000 273 -0.8005 2.00000 274 -0.7968 2.00000 275 -0.7319 2.00000 276 -0.7022 2.00000 277 -0.6969 2.00000 278 -0.6899 2.00000 279 -0.4924 2.00000 280 -0.4705 2.00000 281 5.0534 0.00000 282 5.2625 0.00000 283 6.0227 0.00000 284 6.0482 0.00000 285 6.1323 0.00000 286 6.2576 0.00000 287 6.4102 0.00000 288 6.5937 0.00000 289 6.5965 0.00000 290 6.6606 0.00000 291 6.8519 0.00000 292 6.8628 0.00000 293 6.8973 0.00000 294 6.9929 0.00000 295 7.1079 0.00000 296 7.1420 0.00000 297 7.1902 0.00000 298 7.1961 0.00000 299 7.2171 0.00000 300 7.3873 0.00000 301 7.4225 0.00000 302 7.4642 0.00000 303 7.5339 0.00000 304 7.5824 0.00000 305 7.6211 0.00000 306 7.6301 0.00000 307 7.6803 0.00000 308 7.7252 0.00000 309 7.7663 0.00000 310 7.8465 0.00000 311 7.8569 0.00000 312 7.8792 0.00000 313 7.8795 0.00000 314 7.9052 0.00000 315 7.9191 0.00000 316 7.9851 0.00000 317 8.0361 0.00000 318 8.0803 0.00000 319 8.0807 0.00000 320 8.1170 0.00000 321 8.1705 0.00000 322 8.1878 0.00000 323 8.2331 0.00000 324 8.2363 0.00000 325 8.3168 0.00000 326 8.3191 0.00000 327 8.3570 0.00000 328 8.3938 0.00000 329 8.3952 0.00000 330 8.4101 0.00000 331 8.4161 0.00000 332 8.5326 0.00000 333 8.5719 0.00000 334 8.5896 0.00000 335 8.6042 0.00000 336 8.6334 0.00000 337 8.6360 0.00000 338 8.6973 0.00000 339 8.7014 0.00000 340 8.7070 0.00000 341 8.7213 0.00000 342 8.7730 0.00000 343 8.7747 0.00000 344 8.7851 0.00000 345 8.8901 0.00000 346 8.8953 0.00000 347 8.9088 0.00000 348 8.9172 0.00000 349 8.9514 0.00000 350 8.9656 0.00000 351 9.0437 0.00000 352 9.0466 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2110 2.00000 2 -28.2110 2.00000 3 -27.8668 2.00000 4 -27.8668 2.00000 5 -27.7685 2.00000 6 -27.7685 2.00000 7 -27.7623 2.00000 8 -27.7623 2.00000 9 -23.5545 2.00000 10 -23.5470 2.00000 11 -23.4913 2.00000 12 -23.4866 2.00000 13 -23.2628 2.00000 14 -23.2562 2.00000 15 -23.2010 2.00000 16 -23.1974 2.00000 17 -20.0655 2.00000 18 -20.0308 2.00000 19 -20.0115 2.00000 20 -19.9585 2.00000 21 -19.9064 2.00000 22 -19.8952 2.00000 23 -19.8873 2.00000 24 -19.8853 2.00000 25 -19.8038 2.00000 26 -19.7977 2.00000 27 -19.7930 2.00000 28 -19.7915 2.00000 29 -19.7001 2.00000 30 -19.6999 2.00000 31 -19.6879 2.00000 32 -19.6834 2.00000 33 -19.6624 2.00000 34 -19.6477 2.00000 35 -19.6446 2.00000 36 -19.6291 2.00000 37 -19.4007 2.00000 38 -19.3681 2.00000 39 -19.3532 2.00000 40 -19.3475 2.00000 41 -19.3230 2.00000 42 -19.3133 2.00000 43 -19.2997 2.00000 44 -19.2994 2.00000 45 -19.2786 2.00000 46 -19.2692 2.00000 47 -19.2237 2.00000 48 -19.2051 2.00000 49 -19.1876 2.00000 50 -19.1593 2.00000 51 -19.1046 2.00000 52 -19.0892 2.00000 53 -19.0839 2.00000 54 -19.0700 2.00000 55 -19.0255 2.00000 56 -19.0231 2.00000 57 -19.0206 2.00000 58 -19.0034 2.00000 59 -18.9632 2.00000 60 -18.9409 2.00000 61 -18.9054 2.00000 62 -18.8805 2.00000 63 -13.5192 2.00000 64 -13.5190 2.00000 65 -12.9758 2.00000 66 -12.9755 2.00000 67 -12.9080 2.00000 68 -12.9076 2.00000 69 -12.8368 2.00000 70 -12.8367 2.00000 71 -11.7158 2.00000 72 -11.7154 2.00000 73 -11.7113 2.00000 74 -11.7107 2.00000 75 -11.6873 2.00000 76 -11.6871 2.00000 77 -11.3994 2.00000 78 -11.3993 2.00000 79 -11.3717 2.00000 80 -11.3713 2.00000 81 -11.3605 2.00000 82 -11.3602 2.00000 83 -11.3412 2.00000 84 -11.3411 2.00000 85 -11.3110 2.00000 86 -11.3110 2.00000 87 -11.2825 2.00000 88 -11.2824 2.00000 89 -11.2560 2.00000 90 -11.2558 2.00000 91 -11.2538 2.00000 92 -11.2537 2.00000 93 -11.2411 2.00000 94 -11.2410 2.00000 95 -9.5491 2.00000 96 -9.3595 2.00000 97 -9.3443 2.00000 98 -9.2735 2.00000 99 -9.1711 2.00000 100 -9.0887 2.00000 101 -9.0644 2.00000 102 -8.8987 2.00000 103 -8.0578 2.00000 104 -8.0315 2.00000 105 -7.9758 2.00000 106 -7.8483 2.00000 107 -7.8387 2.00000 108 -7.7851 2.00000 109 -7.7562 2.00000 110 -7.7277 2.00000 111 -7.7205 2.00000 112 -7.6973 2.00000 113 -7.6327 2.00000 114 -7.5908 2.00000 115 -7.5739 2.00000 116 -7.5414 2.00000 117 -7.5244 2.00000 118 -7.5077 2.00000 119 -7.4577 2.00000 120 -7.4356 2.00000 121 -7.4119 2.00000 122 -7.3190 2.00000 123 -7.3122 2.00000 124 -7.2323 2.00000 125 -7.1968 2.00000 126 -7.0846 2.00000 127 -7.0236 2.00000 128 -7.0083 2.00000 129 -6.8804 2.00000 130 -6.8568 2.00000 131 -6.8203 2.00000 132 -6.7856 2.00000 133 -6.7036 2.00000 134 -6.6824 2.00000 135 -6.6744 2.00000 136 -6.6673 2.00000 137 -6.5070 2.00000 138 -6.4761 2.00000 139 -6.4536 2.00000 140 -6.4503 2.00000 141 -6.4145 2.00000 142 -6.3027 2.00000 143 -6.2901 2.00000 144 -6.2858 2.00000 145 -6.0887 2.00000 146 -6.0766 2.00000 147 -5.8793 2.00000 148 -5.8624 2.00000 149 -5.4757 2.00000 150 -5.4419 2.00000 151 -5.2989 2.00000 152 -5.2895 2.00000 153 -5.0822 2.00000 154 -5.0777 2.00000 155 -5.0123 2.00000 156 -4.9716 2.00000 157 -4.8800 2.00000 158 -4.8650 2.00000 159 -4.6738 2.00000 160 -4.6587 2.00000 161 -4.6493 2.00000 162 -4.6275 2.00000 163 -4.5575 2.00000 164 -4.5485 2.00000 165 -4.4576 2.00000 166 -4.4272 2.00000 167 -4.3880 2.00000 168 -4.3523 2.00000 169 -3.9188 2.00000 170 -3.9181 2.00000 171 -3.8527 2.00000 172 -3.7339 2.00000 173 -3.7318 2.00000 174 -3.7159 2.00000 175 -3.6221 2.00000 176 -3.5767 2.00000 177 -3.5151 2.00000 178 -3.4780 2.00000 179 -3.4670 2.00000 180 -3.4612 2.00000 181 -3.4561 2.00000 182 -3.3622 2.00000 183 -3.3490 2.00000 184 -3.3478 2.00000 185 -3.3197 2.00000 186 -3.2940 2.00000 187 -3.2913 2.00000 188 -3.2583 2.00000 189 -3.2378 2.00000 190 -3.2162 2.00000 191 -3.2002 2.00000 192 -3.1748 2.00000 193 -3.1555 2.00000 194 -3.0702 2.00000 195 -3.0694 2.00000 196 -3.0582 2.00000 197 -3.0055 2.00000 198 -2.9883 2.00000 199 -2.9293 2.00000 200 -2.9222 2.00000 201 -2.8690 2.00000 202 -2.8637 2.00000 203 -2.7904 2.00000 204 -2.7736 2.00000 205 -2.7536 2.00000 206 -2.7292 2.00000 207 -2.6912 2.00000 208 -2.6820 2.00000 209 -2.5352 2.00000 210 -2.5059 2.00000 211 -2.4241 2.00000 212 -2.3999 2.00000 213 -2.3680 2.00000 214 -2.3612 2.00000 215 -2.3379 2.00000 216 -2.3072 2.00000 217 -2.2872 2.00000 218 -2.1724 2.00000 219 -2.1652 2.00000 220 -2.0968 2.00000 221 -2.0892 2.00000 222 -2.0730 2.00000 223 -2.0291 2.00000 224 -1.9419 2.00000 225 -1.9318 2.00000 226 -1.9249 2.00000 227 -1.9203 2.00000 228 -1.9039 2.00000 229 -1.6698 2.00000 230 -1.6521 2.00000 231 -1.6460 2.00000 232 -1.6403 2.00000 233 -1.6208 2.00000 234 -1.6039 2.00000 235 -1.5564 2.00000 236 -1.5258 2.00000 237 -1.4584 2.00000 238 -1.4228 2.00000 239 -1.4010 2.00000 240 -1.3423 2.00000 241 -1.3238 2.00000 242 -1.3015 2.00000 243 -1.2952 2.00000 244 -1.2842 2.00000 245 -1.2643 2.00000 246 -1.2438 2.00000 247 -1.2354 2.00000 248 -1.1927 2.00000 249 -1.1669 2.00000 250 -1.1438 2.00000 251 -1.1434 2.00000 252 -1.1299 2.00000 253 -1.1131 2.00000 254 -1.1092 2.00000 255 -1.0958 2.00000 256 -1.0569 2.00000 257 -1.0468 2.00000 258 -1.0240 2.00000 259 -1.0127 2.00000 260 -1.0104 2.00000 261 -0.9826 2.00000 262 -0.9767 2.00000 263 -0.9661 2.00000 264 -0.9612 2.00000 265 -0.9562 2.00000 266 -0.9463 2.00000 267 -0.9437 2.00000 268 -0.9212 2.00000 269 -0.8759 2.00000 270 -0.8654 2.00000 271 -0.8380 2.00000 272 -0.8361 2.00000 273 -0.7988 2.00000 274 -0.7963 2.00000 275 -0.7606 2.00000 276 -0.7109 2.00000 277 -0.6953 2.00000 278 -0.6466 2.00000 279 -0.4936 2.00000 280 -0.4848 2.00000 281 5.2290 0.00000 282 5.5186 0.00000 283 5.5889 0.00000 284 5.6676 0.00000 285 6.1931 0.00000 286 6.2529 0.00000 287 6.4275 0.00000 288 6.5821 0.00000 289 6.5923 0.00000 290 6.7121 0.00000 291 6.8900 0.00000 292 6.9068 0.00000 293 7.0227 0.00000 294 7.1273 0.00000 295 7.1564 0.00000 296 7.1684 0.00000 297 7.1959 0.00000 298 7.2875 0.00000 299 7.3231 0.00000 300 7.3455 0.00000 301 7.4300 0.00000 302 7.4628 0.00000 303 7.4647 0.00000 304 7.6108 0.00000 305 7.6358 0.00000 306 7.6360 0.00000 307 7.7087 0.00000 308 7.7174 0.00000 309 7.7253 0.00000 310 7.7566 0.00000 311 7.8275 0.00000 312 7.8686 0.00000 313 7.8755 0.00000 314 7.9058 0.00000 315 7.9571 0.00000 316 7.9880 0.00000 317 8.0034 0.00000 318 8.0161 0.00000 319 8.0726 0.00000 320 8.0971 0.00000 321 8.1573 0.00000 322 8.2104 0.00000 323 8.2447 0.00000 324 8.2501 0.00000 325 8.2702 0.00000 326 8.3106 0.00000 327 8.3234 0.00000 328 8.3490 0.00000 329 8.3896 0.00000 330 8.4112 0.00000 331 8.4520 0.00000 332 8.4526 0.00000 333 8.4651 0.00000 334 8.5471 0.00000 335 8.5801 0.00000 336 8.6147 0.00000 337 8.6326 0.00000 338 8.6534 0.00000 339 8.6697 0.00000 340 8.7321 0.00000 341 8.7485 0.00000 342 8.7963 0.00000 343 8.8429 0.00000 344 8.8747 0.00000 345 8.8890 0.00000 346 8.9127 0.00000 347 8.9505 0.00000 348 8.9655 0.00000 349 8.9844 0.00000 350 9.0199 0.00000 351 9.0298 0.00000 352 9.0651 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2110 2.00000 2 -28.2110 2.00000 3 -27.8668 2.00000 4 -27.8667 2.00000 5 -27.7685 2.00000 6 -27.7685 2.00000 7 -27.7624 2.00000 8 -27.7623 2.00000 9 -23.5538 2.00000 10 -23.5477 2.00000 11 -23.4921 2.00000 12 -23.4858 2.00000 13 -23.2632 2.00000 14 -23.2558 2.00000 15 -23.2006 2.00000 16 -23.1979 2.00000 17 -20.0656 2.00000 18 -20.0310 2.00000 19 -20.0113 2.00000 20 -19.9569 2.00000 21 -19.9026 2.00000 22 -19.8962 2.00000 23 -19.8923 2.00000 24 -19.8856 2.00000 25 -19.7988 2.00000 26 -19.7975 2.00000 27 -19.7949 2.00000 28 -19.7936 2.00000 29 -19.7014 2.00000 30 -19.6993 2.00000 31 -19.6895 2.00000 32 -19.6811 2.00000 33 -19.6613 2.00000 34 -19.6507 2.00000 35 -19.6450 2.00000 36 -19.6271 2.00000 37 -19.3978 2.00000 38 -19.3700 2.00000 39 -19.3533 2.00000 40 -19.3489 2.00000 41 -19.3281 2.00000 42 -19.3087 2.00000 43 -19.3021 2.00000 44 -19.2972 2.00000 45 -19.2785 2.00000 46 -19.2689 2.00000 47 -19.2288 2.00000 48 -19.1966 2.00000 49 -19.1850 2.00000 50 -19.1630 2.00000 51 -19.1054 2.00000 52 -19.0895 2.00000 53 -19.0844 2.00000 54 -19.0698 2.00000 55 -19.0265 2.00000 56 -19.0220 2.00000 57 -19.0213 2.00000 58 -19.0026 2.00000 59 -18.9631 2.00000 60 -18.9408 2.00000 61 -18.9054 2.00000 62 -18.8807 2.00000 63 -13.5196 2.00000 64 -13.5187 2.00000 65 -12.9780 2.00000 66 -12.9732 2.00000 67 -12.9088 2.00000 68 -12.9067 2.00000 69 -12.8394 2.00000 70 -12.8342 2.00000 71 -11.7157 2.00000 72 -11.7155 2.00000 73 -11.7125 2.00000 74 -11.7096 2.00000 75 -11.6874 2.00000 76 -11.6871 2.00000 77 -11.4009 2.00000 78 -11.3975 2.00000 79 -11.3720 2.00000 80 -11.3688 2.00000 81 -11.3631 2.00000 82 -11.3611 2.00000 83 -11.3443 2.00000 84 -11.3368 2.00000 85 -11.3128 2.00000 86 -11.3101 2.00000 87 -11.2850 2.00000 88 -11.2800 2.00000 89 -11.2573 2.00000 90 -11.2549 2.00000 91 -11.2541 2.00000 92 -11.2529 2.00000 93 -11.2422 2.00000 94 -11.2399 2.00000 95 -9.5488 2.00000 96 -9.3587 2.00000 97 -9.3433 2.00000 98 -9.2657 2.00000 99 -9.1754 2.00000 100 -9.0920 2.00000 101 -9.0711 2.00000 102 -8.8938 2.00000 103 -8.0588 2.00000 104 -8.0302 2.00000 105 -7.9780 2.00000 106 -7.8584 2.00000 107 -7.8240 2.00000 108 -7.7798 2.00000 109 -7.7596 2.00000 110 -7.7581 2.00000 111 -7.7167 2.00000 112 -7.6574 2.00000 113 -7.6348 2.00000 114 -7.6099 2.00000 115 -7.5847 2.00000 116 -7.5533 2.00000 117 -7.5021 2.00000 118 -7.4785 2.00000 119 -7.4606 2.00000 120 -7.4355 2.00000 121 -7.4173 2.00000 122 -7.3423 2.00000 123 -7.3072 2.00000 124 -7.2467 2.00000 125 -7.1846 2.00000 126 -7.0769 2.00000 127 -7.0210 2.00000 128 -6.9970 2.00000 129 -6.8841 2.00000 130 -6.8789 2.00000 131 -6.8143 2.00000 132 -6.7470 2.00000 133 -6.7399 2.00000 134 -6.7396 2.00000 135 -6.6652 2.00000 136 -6.6335 2.00000 137 -6.4839 2.00000 138 -6.4738 2.00000 139 -6.4592 2.00000 140 -6.4520 2.00000 141 -6.4136 2.00000 142 -6.3121 2.00000 143 -6.3019 2.00000 144 -6.2688 2.00000 145 -6.1018 2.00000 146 -6.0603 2.00000 147 -5.8742 2.00000 148 -5.8727 2.00000 149 -5.4938 2.00000 150 -5.3852 2.00000 151 -5.3332 2.00000 152 -5.2863 2.00000 153 -5.0998 2.00000 154 -5.0672 2.00000 155 -5.0153 2.00000 156 -4.9642 2.00000 157 -4.9405 2.00000 158 -4.7985 2.00000 159 -4.6729 2.00000 160 -4.6527 2.00000 161 -4.6472 2.00000 162 -4.6345 2.00000 163 -4.5933 2.00000 164 -4.5335 2.00000 165 -4.4511 2.00000 166 -4.4350 2.00000 167 -4.3847 2.00000 168 -4.3576 2.00000 169 -3.9197 2.00000 170 -3.9102 2.00000 171 -3.8687 2.00000 172 -3.7512 2.00000 173 -3.7275 2.00000 174 -3.6879 2.00000 175 -3.6075 2.00000 176 -3.5637 2.00000 177 -3.5041 2.00000 178 -3.4989 2.00000 179 -3.4779 2.00000 180 -3.4686 2.00000 181 -3.4323 2.00000 182 -3.3953 2.00000 183 -3.3653 2.00000 184 -3.3296 2.00000 185 -3.2884 2.00000 186 -3.2866 2.00000 187 -3.2854 2.00000 188 -3.2533 2.00000 189 -3.2377 2.00000 190 -3.2172 2.00000 191 -3.2144 2.00000 192 -3.1712 2.00000 193 -3.1544 2.00000 194 -3.0893 2.00000 195 -3.0868 2.00000 196 -3.0697 2.00000 197 -3.0034 2.00000 198 -2.9651 2.00000 199 -2.9428 2.00000 200 -2.9091 2.00000 201 -2.8609 2.00000 202 -2.8554 2.00000 203 -2.8017 2.00000 204 -2.7789 2.00000 205 -2.7519 2.00000 206 -2.7106 2.00000 207 -2.6872 2.00000 208 -2.6755 2.00000 209 -2.5707 2.00000 210 -2.4887 2.00000 211 -2.4199 2.00000 212 -2.4006 2.00000 213 -2.3782 2.00000 214 -2.3480 2.00000 215 -2.3323 2.00000 216 -2.3162 2.00000 217 -2.2870 2.00000 218 -2.1749 2.00000 219 -2.1421 2.00000 220 -2.1143 2.00000 221 -2.0917 2.00000 222 -2.0860 2.00000 223 -2.0312 2.00000 224 -1.9579 2.00000 225 -1.9272 2.00000 226 -1.9231 2.00000 227 -1.9172 2.00000 228 -1.9132 2.00000 229 -1.6662 2.00000 230 -1.6563 2.00000 231 -1.6443 2.00000 232 -1.6374 2.00000 233 -1.6083 2.00000 234 -1.6042 2.00000 235 -1.5470 2.00000 236 -1.5241 2.00000 237 -1.4457 2.00000 238 -1.4274 2.00000 239 -1.3957 2.00000 240 -1.3759 2.00000 241 -1.3291 2.00000 242 -1.3127 2.00000 243 -1.3022 2.00000 244 -1.2990 2.00000 245 -1.2780 2.00000 246 -1.2634 2.00000 247 -1.1999 2.00000 248 -1.1981 2.00000 249 -1.1542 2.00000 250 -1.1480 2.00000 251 -1.1309 2.00000 252 -1.1300 2.00000 253 -1.0976 2.00000 254 -1.0731 2.00000 255 -1.0660 2.00000 256 -1.0533 2.00000 257 -1.0497 2.00000 258 -1.0397 2.00000 259 -1.0394 2.00000 260 -1.0157 2.00000 261 -0.9952 2.00000 262 -0.9899 2.00000 263 -0.9732 2.00000 264 -0.9622 2.00000 265 -0.9604 2.00000 266 -0.9369 2.00000 267 -0.9141 2.00000 268 -0.9045 2.00000 269 -0.8795 2.00000 270 -0.8677 2.00000 271 -0.8412 2.00000 272 -0.8372 2.00000 273 -0.8012 2.00000 274 -0.7945 2.00000 275 -0.7772 2.00000 276 -0.7213 2.00000 277 -0.6885 2.00000 278 -0.6514 2.00000 279 -0.4851 2.00000 280 -0.4837 2.00000 281 5.3215 0.00000 282 5.5270 0.00000 283 5.7500 0.00000 284 5.7861 0.00000 285 5.8607 0.00000 286 5.9914 0.00000 287 6.1915 0.00000 288 6.4857 0.00000 289 6.8030 0.00000 290 6.8199 0.00000 291 6.9591 0.00000 292 7.0501 0.00000 293 7.0754 0.00000 294 7.1541 0.00000 295 7.1605 0.00000 296 7.1959 0.00000 297 7.2147 0.00000 298 7.2555 0.00000 299 7.2995 0.00000 300 7.4031 0.00000 301 7.4322 0.00000 302 7.5233 0.00000 303 7.5796 0.00000 304 7.5812 0.00000 305 7.6002 0.00000 306 7.6667 0.00000 307 7.6947 0.00000 308 7.7189 0.00000 309 7.7226 0.00000 310 7.8213 0.00000 311 7.8419 0.00000 312 7.8429 0.00000 313 7.8627 0.00000 314 7.9319 0.00000 315 7.9356 0.00000 316 7.9611 0.00000 317 8.0121 0.00000 318 8.0494 0.00000 319 8.0495 0.00000 320 8.0861 0.00000 321 8.0964 0.00000 322 8.1476 0.00000 323 8.1762 0.00000 324 8.2250 0.00000 325 8.2440 0.00000 326 8.2770 0.00000 327 8.2800 0.00000 328 8.3444 0.00000 329 8.3866 0.00000 330 8.4241 0.00000 331 8.4421 0.00000 332 8.4659 0.00000 333 8.5140 0.00000 334 8.5631 0.00000 335 8.5766 0.00000 336 8.6038 0.00000 337 8.6365 0.00000 338 8.6480 0.00000 339 8.6881 0.00000 340 8.6961 0.00000 341 8.7386 0.00000 342 8.7416 0.00000 343 8.7610 0.00000 344 8.8678 0.00000 345 8.8690 0.00000 346 8.9581 0.00000 347 8.9845 0.00000 348 8.9930 0.00000 349 9.0380 0.00000 350 9.0389 0.00000 351 9.0835 0.00000 352 9.0944 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 -14.711 0.099 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.099 -2.126 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.785 0.000 -0.000 -16.538 0.000 -0.000 -0.000 -0.001 0.000 -16.788 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.787 -0.000 0.000 -16.539 -0.000 -0.000 -16.538 0.000 -0.000 -16.286 0.000 -0.000 -0.000 -0.001 0.000 -16.540 0.000 0.000 -16.289 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.287 -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 -0.011 -0.024 -0.000 0.012 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.208 -0.000 0.067 0.016 0.000 -0.059 -0.003 -0.000 -0.000 -0.000 -0.001 0.001 0.000 -0.000 3.235 0.000 0.000 -1.230 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.011 0.067 0.000 3.070 -0.036 -0.000 -1.096 0.038 0.000 -0.000 0.029 -0.013 -0.005 -0.024 0.016 0.000 -0.036 3.219 -0.000 0.038 -1.227 0.000 0.000 -0.018 -0.010 -0.008 -0.000 0.000 -1.230 -0.000 -0.000 1.237 0.000 0.000 -0.025 -0.005 -0.000 -0.000 -0.000 0.012 -0.059 -0.000 -1.096 0.038 0.000 1.132 -0.040 -0.000 0.000 -0.024 0.013 0.004 0.024 -0.003 -0.000 0.038 -1.227 0.000 -0.040 1.246 -0.000 -0.000 0.014 0.009 0.009 -0.000 -0.000 0.031 0.000 0.000 -0.025 -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 0.029 -0.018 -0.000 -0.024 0.014 -0.000 0.000 0.006 0.002 -0.002 -0.000 -0.001 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 -0.008 -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: 2926662 Edisp (eV): -12.38906 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.97516 1133.97516 1133.97516 Ewald -5213.40908 -8249.07139 -7146.50851 -0.00006 0.00007 384.25425 Hartree 6000.30288 3968.60856 4403.05137 0.00002 -0.00001 267.99018 E(xc) -2508.79920 -2513.58265 -2509.75136 0.00005 0.00000 1.14749 Local -9049.49888 -4203.97853 -5516.48651 0.00054 -0.00003 -634.88932 n-local -684.13126 -693.77415 -683.46759 0.00403 -0.00314 -2.39316 augment 156.95689 170.82736 155.41583 -0.00043 -0.00005 -0.35903 Kinetic 10178.99953 10402.30472 10177.20234 0.06684 -0.00070 -16.39616 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97047 -14.97555 -13.71822 -0.00000 0.00000 0.43188 ------------------------------------------------------------------------------------- Total 0.42556 0.33354 -0.28748 0.00000 0.00000 -0.21387 in kB 0.44777 0.35094 -0.30248 0.00000 0.00000 -0.22503 external pressure = 0.17 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1522.73 direct lattice vectors reciprocal lattice vectors 19.897283898 0.000000000 -0.220598070 0.050312022 -0.062478980 0.004862197 9.948641949 8.002691459 -0.110299030 -0.000000000 0.124957960 0.000000000 -0.925162632 -0.000000000 9.573203850 0.001159354 -0.000000000 0.104570278 length of vectors 19.898506729 12.768348096 9.617804211 0.080365188 0.124957960 0.104576705 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.430E-05 0.539E+02 0.126E+03 -.215E-05 -.543E+02 0.550E+00 -.119E-13 0.336E+00 0.425E-02 0.955E-08 0.342E-02 0.127E+03 -.430E-05 -.539E+02 -.126E+03 0.215E-05 0.543E+02 -.550E+00 0.119E-13 -.336E+00 -.425E-02 -.955E-08 -.342E-02 -.141E+03 0.473E-06 0.635E+02 0.140E+03 0.224E-05 -.636E+02 0.534E+00 -.457E-14 0.130E+00 -.327E-02 0.670E-08 0.965E-04 0.141E+03 -.473E-06 -.635E+02 -.140E+03 -.224E-05 0.636E+02 -.534E+00 0.457E-14 -.130E+00 0.327E-02 -.670E-08 -.965E-04 -.351E+02 -.737E+02 -.636E+02 0.345E+02 0.731E+02 0.642E+02 0.504E+00 0.522E+00 -.400E+00 0.205E-02 0.152E-02 -.414E-03 0.351E+02 -.737E+02 0.636E+02 -.345E+02 0.731E+02 -.642E+02 -.504E+00 0.522E+00 0.400E+00 -.205E-02 0.152E-02 0.414E-03 0.351E+02 0.737E+02 0.636E+02 -.345E+02 -.731E+02 -.642E+02 -.504E+00 -.522E+00 0.400E+00 -.205E-02 -.152E-02 0.414E-03 -.351E+02 0.737E+02 -.636E+02 0.345E+02 -.731E+02 0.642E+02 0.504E+00 -.522E+00 -.400E+00 0.205E-02 -.152E-02 -.414E-03 -.884E-11 -.116E-12 -.731E-12 0.456E-11 0.213E-12 -.414E-11 0.103E-24 0.630E-26 0.000E+00 0.105E-12 0.801E-12 0.572E-13 -.718E-14 0.308E-13 0.122E-14 -.495E-12 0.999E-13 0.205E-13 0.310E-24 0.120E-24 0.000E+00 -.170E-11 -.117E-11 -.108E-11 0.812E-15 0.109E-13 -.138E-13 -.314E-13 0.443E-12 0.415E-13 0.362E-24 -.876E-24 0.000E+00 0.842E-12 0.201E-11 0.332E-12 0.260E-11 0.965E-12 -.198E-11 -.154E-12 -.578E-12 -.565E-13 -.517E-24 0.594E-24 0.000E+00 -.839E-12 -.942E-12 -.146E-11 -.526E+00 0.178E+00 0.134E+01 0.523E+00 -.302E-01 -.164E+01 0.459E-02 -.134E+00 0.298E+00 -.475E-03 -.511E-03 -.603E-04 0.526E+00 0.178E+00 -.134E+01 -.523E+00 -.302E-01 0.164E+01 -.459E-02 -.134E+00 -.298E+00 0.475E-03 -.511E-03 0.602E-04 0.526E+00 -.178E+00 -.134E+01 -.523E+00 0.302E-01 0.164E+01 -.459E-02 0.134E+00 -.298E+00 0.475E-03 0.511E-03 0.603E-04 -.526E+00 -.178E+00 0.134E+01 0.523E+00 0.302E-01 -.164E+01 0.459E-02 0.134E+00 0.298E+00 -.475E-03 0.511E-03 -.602E-04 -.523E+02 0.543E+01 -.639E+01 0.514E+02 -.734E+01 0.688E+01 0.931E+00 0.193E+01 -.498E+00 0.156E-02 0.140E-03 0.103E-02 0.523E+02 0.543E+01 0.639E+01 -.514E+02 -.734E+01 -.688E+01 -.931E+00 0.193E+01 0.498E+00 -.156E-02 0.140E-03 -.103E-02 0.523E+02 -.543E+01 0.639E+01 -.514E+02 0.734E+01 -.688E+01 -.931E+00 -.193E+01 0.498E+00 -.156E-02 -.140E-03 -.103E-02 -.523E+02 -.543E+01 -.639E+01 0.514E+02 0.734E+01 0.688E+01 0.931E+00 -.193E+01 -.498E+00 0.156E-02 -.140E-03 0.103E-02 0.523E+02 -.484E+01 0.111E+02 -.549E+02 0.642E+01 -.111E+02 0.257E+01 -.159E+01 0.283E-01 -.909E-03 -.252E-02 0.191E-02 -.523E+02 -.484E+01 -.111E+02 0.549E+02 0.642E+01 0.111E+02 -.257E+01 -.159E+01 -.283E-01 0.909E-03 -.252E-02 -.191E-02 -.523E+02 0.484E+01 -.111E+02 0.549E+02 -.642E+01 0.111E+02 -.257E+01 0.159E+01 -.283E-01 0.909E-03 0.252E-02 -.191E-02 0.523E+02 0.484E+01 0.111E+02 -.549E+02 -.642E+01 -.111E+02 0.257E+01 0.159E+01 0.283E-01 -.909E-03 0.252E-02 0.191E-02 0.858E+01 -.122E-05 -.545E+02 -.895E+01 -.659E-06 0.548E+02 0.367E+00 0.865E-14 -.241E+00 0.444E-02 -.200E-07 -.460E-02 -.858E+01 0.122E-05 0.545E+02 0.895E+01 0.659E-06 -.548E+02 -.367E+00 -.865E-14 0.241E+00 -.444E-02 0.200E-07 0.460E-02 0.354E+02 -.648E-06 0.717E+02 -.360E+02 0.257E-05 -.721E+02 0.614E+00 -.160E-13 0.452E+00 -.249E-02 -.520E-08 -.963E-02 -.354E+02 0.648E-06 -.717E+02 0.360E+02 -.257E-05 0.721E+02 -.614E+00 0.160E-13 -.452E+00 0.249E-02 0.520E-08 0.963E-02 0.206E+02 -.815E+02 0.310E+02 -.208E+02 0.817E+02 -.315E+02 0.256E+00 -.140E+00 0.398E+00 0.467E-02 -.200E-02 -.180E-03 -.206E+02 -.815E+02 -.310E+02 0.208E+02 0.817E+02 0.315E+02 -.256E+00 -.140E+00 -.398E+00 -.467E-02 -.200E-02 0.180E-03 -.206E+02 0.815E+02 -.310E+02 0.208E+02 -.817E+02 0.315E+02 -.256E+00 0.140E+00 -.398E+00 -.467E-02 0.200E-02 0.180E-03 0.206E+02 0.815E+02 0.310E+02 -.208E+02 -.817E+02 -.315E+02 0.256E+00 0.140E+00 0.398E+00 0.467E-02 0.200E-02 -.180E-03 0.229E+02 -.229E+03 0.100E+03 -.328E+02 0.264E+03 -.121E+03 0.990E+01 -.354E+02 0.202E+02 0.276E-02 0.847E-03 -.271E-02 -.229E+02 -.229E+03 -.100E+03 0.328E+02 0.264E+03 0.121E+03 -.990E+01 -.354E+02 -.202E+02 -.276E-02 0.847E-03 0.271E-02 -.229E+02 0.229E+03 -.100E+03 0.328E+02 -.264E+03 0.121E+03 -.990E+01 0.354E+02 -.202E+02 -.276E-02 -.847E-03 0.271E-02 0.229E+02 0.229E+03 0.100E+03 -.328E+02 -.264E+03 -.121E+03 0.990E+01 0.354E+02 0.202E+02 0.276E-02 -.847E-03 -.271E-02 0.114E+02 0.234E+03 0.111E+03 -.199E+02 -.270E+03 -.133E+03 0.852E+01 0.362E+02 0.223E+02 0.387E-02 -.708E-04 0.166E-02 -.114E+02 0.234E+03 -.111E+03 0.199E+02 -.270E+03 0.133E+03 -.852E+01 0.362E+02 -.223E+02 -.387E-02 -.709E-04 -.166E-02 -.114E+02 -.234E+03 -.111E+03 0.199E+02 0.270E+03 0.133E+03 -.852E+01 -.362E+02 -.223E+02 -.387E-02 0.708E-04 -.166E-02 0.114E+02 -.234E+03 0.111E+03 -.199E+02 0.270E+03 -.133E+03 0.852E+01 -.362E+02 0.223E+02 0.387E-02 0.709E-04 0.166E-02 0.369E+02 0.150E+02 -.234E+03 -.511E+02 -.168E+02 0.275E+03 0.143E+02 0.181E+01 -.410E+02 0.116E-02 0.133E-02 -.262E-02 -.369E+02 0.150E+02 0.234E+03 0.511E+02 -.168E+02 -.275E+03 -.143E+02 0.181E+01 0.410E+02 -.116E-02 0.133E-02 0.262E-02 -.369E+02 -.150E+02 0.234E+03 0.511E+02 0.168E+02 -.275E+03 -.143E+02 -.181E+01 0.410E+02 -.116E-02 -.133E-02 0.262E-02 0.369E+02 -.150E+02 -.234E+03 -.511E+02 0.168E+02 0.275E+03 0.143E+02 -.181E+01 -.410E+02 0.116E-02 -.133E-02 -.262E-02 -.114E+02 -.202E+03 0.997E+02 0.312E+01 0.236E+03 -.116E+03 0.828E+01 -.341E+02 0.165E+02 0.272E-02 -.373E-02 0.183E-02 0.114E+02 -.202E+03 -.997E+02 -.312E+01 0.236E+03 0.116E+03 -.828E+01 -.341E+02 -.165E+02 -.272E-02 -.373E-02 -.183E-02 0.114E+02 0.202E+03 -.997E+02 -.312E+01 -.236E+03 0.116E+03 -.828E+01 0.341E+02 -.165E+02 -.272E-02 0.373E-02 -.183E-02 -.114E+02 0.202E+03 0.997E+02 0.312E+01 -.236E+03 -.116E+03 0.828E+01 0.341E+02 0.165E+02 0.272E-02 0.373E-02 0.183E-02 0.673E+01 0.194E+03 0.104E+03 -.171E+02 -.226E+03 -.120E+03 0.104E+02 0.320E+02 0.161E+02 -.320E-02 -.379E-02 -.370E-02 -.673E+01 0.194E+03 -.104E+03 0.171E+02 -.226E+03 0.120E+03 -.104E+02 0.320E+02 -.161E+02 0.320E-02 -.379E-02 0.370E-02 -.673E+01 -.194E+03 -.104E+03 0.171E+02 0.226E+03 0.120E+03 -.104E+02 -.320E+02 -.161E+02 0.320E-02 0.379E-02 0.370E-02 0.673E+01 -.194E+03 0.104E+03 -.171E+02 0.226E+03 -.120E+03 0.104E+02 -.320E+02 0.161E+02 -.320E-02 0.379E-02 -.370E-02 0.247E+02 -.144E+02 -.223E+03 -.373E+02 0.161E+02 0.262E+03 0.126E+02 -.166E+01 -.390E+02 0.159E-03 -.660E-03 -.835E-02 -.247E+02 -.144E+02 0.223E+03 0.373E+02 0.161E+02 -.262E+03 -.126E+02 -.166E+01 0.390E+02 -.159E-03 -.660E-03 0.835E-02 -.247E+02 0.144E+02 0.223E+03 0.373E+02 -.161E+02 -.262E+03 -.126E+02 0.166E+01 0.390E+02 -.159E-03 0.660E-03 0.835E-02 0.247E+02 0.144E+02 -.223E+03 -.373E+02 -.161E+02 0.262E+03 0.126E+02 0.166E+01 -.390E+02 0.159E-03 0.660E-03 -.835E-02 -.246E+03 -.467E+02 -.141E+02 0.286E+03 0.530E+02 0.183E+02 -.403E+02 -.637E+01 -.417E+01 -.268E-02 0.934E-03 0.482E-02 0.246E+03 -.467E+02 0.141E+02 -.286E+03 0.530E+02 -.183E+02 0.403E+02 -.637E+01 0.417E+01 0.268E-02 0.934E-03 -.482E-02 0.246E+03 0.467E+02 0.141E+02 -.286E+03 -.530E+02 -.183E+02 0.403E+02 0.637E+01 0.417E+01 0.268E-02 -.934E-03 -.482E-02 -.246E+03 0.467E+02 -.141E+02 0.286E+03 -.530E+02 0.183E+02 -.403E+02 0.637E+01 -.417E+01 -.268E-02 -.934E-03 0.482E-02 -.279E+03 0.179E+02 -.135E+01 0.326E+03 -.198E+02 0.235E+01 -.470E+02 0.190E+01 -.103E+01 0.757E-03 -.137E-02 -.344E-02 0.279E+03 0.179E+02 0.135E+01 -.326E+03 -.198E+02 -.235E+01 0.470E+02 0.190E+01 0.103E+01 -.757E-03 -.137E-02 0.344E-02 0.279E+03 -.179E+02 0.135E+01 -.326E+03 0.198E+02 -.235E+01 0.470E+02 -.190E+01 0.103E+01 -.757E-03 0.137E-02 0.344E-02 -.279E+03 -.179E+02 -.135E+01 0.326E+03 0.198E+02 0.235E+01 -.470E+02 -.190E+01 -.103E+01 0.757E-03 0.137E-02 -.344E-02 -.119E+02 -.704E-05 -.122E+03 -.303E+01 0.249E-05 0.903E+02 0.149E+02 -.114E-11 0.319E+02 0.144E-01 -.977E-08 -.134E-02 0.119E+02 0.704E-05 0.122E+03 0.303E+01 -.249E-05 -.903E+02 -.149E+02 0.114E-11 -.319E+02 -.144E-01 0.976E-08 0.134E-02 -.631E+00 0.103E-05 -.109E+03 -.341E+01 -.210E-05 0.757E+02 0.405E+01 -.118E-11 0.330E+02 -.939E-03 -.847E-09 0.394E-02 0.631E+00 -.103E-05 0.109E+03 0.341E+01 0.210E-05 -.757E+02 -.405E+01 0.118E-11 -.330E+02 0.939E-03 0.859E-09 -.394E-02 0.272E+02 0.531E+02 -.176E+01 -.317E+02 -.212E+02 -.833E+01 0.453E+01 -.319E+02 0.101E+02 -.636E-02 -.560E-02 -.115E-01 -.272E+02 0.531E+02 0.176E+01 0.317E+02 -.212E+02 0.833E+01 -.453E+01 -.319E+02 -.101E+02 0.636E-02 -.560E-02 0.115E-01 -.272E+02 -.531E+02 0.176E+01 0.317E+02 0.212E+02 0.833E+01 -.453E+01 0.319E+02 -.101E+02 0.636E-02 0.560E-02 0.115E-01 0.272E+02 -.531E+02 -.176E+01 -.317E+02 0.212E+02 -.833E+01 0.453E+01 0.319E+02 0.101E+02 -.636E-02 0.560E-02 -.115E-01 0.199E+02 -.108E+03 0.154E+03 -.553E+02 0.101E+03 -.171E+03 0.354E+02 0.630E+01 0.180E+02 0.377E-02 0.731E-02 -.623E-02 -.199E+02 -.108E+03 -.154E+03 0.553E+02 0.101E+03 0.171E+03 -.354E+02 0.630E+01 -.180E+02 -.377E-02 0.731E-02 0.623E-02 -.199E+02 0.108E+03 -.154E+03 0.553E+02 -.101E+03 0.171E+03 -.354E+02 -.630E+01 -.180E+02 -.377E-02 -.731E-02 0.623E-02 0.199E+02 0.108E+03 0.154E+03 -.553E+02 -.101E+03 -.171E+03 0.354E+02 -.630E+01 0.180E+02 0.377E-02 -.731E-02 -.623E-02 0.222E+02 0.997E+02 0.119E+03 -.589E+02 -.871E+02 -.123E+03 0.368E+02 -.125E+02 0.388E+01 -.525E-02 -.387E-03 0.218E-01 -.222E+02 0.997E+02 -.119E+03 0.589E+02 -.871E+02 0.123E+03 -.368E+02 -.125E+02 -.388E+01 0.525E-02 -.387E-03 -.218E-01 -.222E+02 -.997E+02 -.119E+03 0.589E+02 0.871E+02 0.123E+03 -.368E+02 0.125E+02 -.388E+01 0.525E-02 0.387E-03 -.218E-01 0.222E+02 -.997E+02 0.119E+03 -.589E+02 0.871E+02 -.123E+03 0.368E+02 0.125E+02 0.388E+01 -.525E-02 0.387E-03 0.218E-01 -.180E+02 0.337E+02 -.281E+02 0.397E+02 -.118E+02 0.411E+02 -.217E+02 -.219E+02 -.130E+02 0.620E-02 0.280E-02 -.403E-02 0.180E+02 0.337E+02 0.281E+02 -.397E+02 -.118E+02 -.411E+02 0.217E+02 -.219E+02 0.130E+02 -.620E-02 0.280E-02 0.403E-02 0.180E+02 -.337E+02 0.281E+02 -.397E+02 0.118E+02 -.411E+02 0.217E+02 0.219E+02 0.130E+02 -.620E-02 -.280E-02 0.403E-02 -.180E+02 -.337E+02 -.281E+02 0.397E+02 0.118E+02 0.411E+02 -.217E+02 0.219E+02 -.130E+02 0.620E-02 -.280E-02 -.403E-02 0.345E+02 -.415E-05 -.528E+02 -.628E+02 0.101E-07 0.298E+02 0.283E+02 -.812E-12 0.229E+02 -.551E-02 -.373E-08 0.113E-01 -.345E+02 0.415E-05 0.528E+02 0.628E+02 -.101E-07 -.298E+02 -.283E+02 0.812E-12 -.229E+02 0.551E-02 0.373E-08 -.113E-01 -.738E+02 -.102E-05 -.347E+02 0.817E+02 0.540E-06 0.360E+02 -.789E+01 0.425E-13 -.123E+01 -.197E-03 0.692E-08 -.728E-03 0.738E+02 0.102E-05 0.347E+02 -.817E+02 -.540E-06 -.360E+02 0.789E+01 -.425E-13 0.123E+01 0.197E-03 -.692E-08 0.728E-03 0.290E+02 -.555E-07 -.949E+02 -.328E+02 0.430E-06 0.102E+03 0.379E+01 0.271E-12 -.758E+01 0.922E-03 -.496E-07 -.243E-03 -.290E+02 0.555E-07 0.949E+02 0.328E+02 -.430E-06 -.102E+03 -.379E+01 -.271E-12 0.758E+01 -.922E-03 0.496E-07 0.243E-03 -.533E+02 -.110E-05 -.392E+02 0.601E+02 -.180E-06 0.421E+02 -.676E+01 0.101E-12 -.286E+01 0.122E-03 -.270E-08 0.588E-03 0.533E+02 0.110E-05 0.392E+02 -.601E+02 0.180E-06 -.421E+02 0.676E+01 -.101E-12 0.286E+01 -.122E-03 0.270E-08 -.588E-03 0.482E+02 -.293E-06 -.894E+02 -.534E+02 0.587E-07 0.960E+02 0.522E+01 0.238E-12 -.664E+01 0.555E-04 0.201E-08 0.240E-03 -.482E+02 0.293E-06 0.894E+02 0.534E+02 -.587E-07 -.960E+02 -.522E+01 -.238E-12 0.664E+01 -.555E-04 -.201E-08 -.240E-03 -.350E+02 0.277E+02 -.494E+02 0.393E+02 -.297E+02 0.546E+02 -.432E+01 0.194E+01 -.523E+01 0.312E-04 -.452E-03 0.884E-04 0.350E+02 0.277E+02 0.494E+02 -.393E+02 -.297E+02 -.546E+02 0.432E+01 0.194E+01 0.523E+01 -.312E-04 -.452E-03 -.884E-04 0.350E+02 -.277E+02 0.494E+02 -.393E+02 0.297E+02 -.546E+02 0.432E+01 -.194E+01 0.523E+01 -.312E-04 0.452E-03 -.884E-04 -.350E+02 -.277E+02 -.494E+02 0.393E+02 0.297E+02 0.546E+02 -.432E+01 -.194E+01 -.523E+01 0.312E-04 0.452E-03 0.884E-04 0.419E+02 0.648E+02 0.196E+02 -.461E+02 -.709E+02 -.215E+02 0.422E+01 0.607E+01 0.191E+01 0.670E-04 0.449E-03 -.611E-03 -.419E+02 0.648E+02 -.196E+02 0.461E+02 -.709E+02 0.215E+02 -.422E+01 0.607E+01 -.191E+01 -.669E-04 0.449E-03 0.611E-03 -.419E+02 -.648E+02 -.196E+02 0.461E+02 0.709E+02 0.215E+02 -.422E+01 -.607E+01 -.191E+01 -.670E-04 -.449E-03 0.611E-03 0.419E+02 -.648E+02 0.196E+02 -.461E+02 0.709E+02 -.215E+02 0.422E+01 -.607E+01 0.191E+01 0.669E-04 -.449E-03 -.611E-03 -.625E+02 -.183E+02 0.470E+02 0.695E+02 0.180E+02 -.507E+02 -.695E+01 0.408E+00 0.364E+01 -.505E-04 0.327E-03 -.276E-03 0.625E+02 -.183E+02 -.470E+02 -.695E+02 0.180E+02 0.507E+02 0.695E+01 0.408E+00 -.364E+01 0.505E-04 0.327E-03 0.276E-03 0.625E+02 0.183E+02 -.470E+02 -.695E+02 -.180E+02 0.507E+02 0.695E+01 -.408E+00 -.364E+01 0.505E-04 -.327E-03 0.276E-03 -.625E+02 0.183E+02 0.470E+02 0.695E+02 -.180E+02 -.507E+02 -.695E+01 -.408E+00 0.364E+01 -.505E-04 -.327E-03 -.276E-03 -.200E+02 -.454E+02 -.242E+02 0.213E+02 0.489E+02 0.310E+02 -.137E+01 -.352E+01 -.688E+01 0.224E-03 0.604E-03 -.320E-03 0.200E+02 -.454E+02 0.242E+02 -.213E+02 0.489E+02 -.310E+02 0.137E+01 -.352E+01 0.688E+01 -.224E-03 0.604E-03 0.320E-03 0.200E+02 0.454E+02 0.242E+02 -.213E+02 -.489E+02 -.310E+02 0.137E+01 0.352E+01 0.688E+01 -.224E-03 -.604E-03 0.320E-03 -.200E+02 0.454E+02 -.242E+02 0.213E+02 -.489E+02 0.310E+02 -.137E+01 0.352E+01 -.688E+01 0.224E-03 -.604E-03 -.320E-03 -.529E+02 0.273E+02 0.654E+02 0.586E+02 -.279E+02 -.715E+02 -.565E+01 0.572E+00 0.617E+01 0.686E-03 -.271E-03 0.568E-03 0.529E+02 0.273E+02 -.654E+02 -.586E+02 -.279E+02 0.715E+02 0.565E+01 0.572E+00 -.617E+01 -.686E-03 -.271E-03 -.568E-03 0.529E+02 -.273E+02 -.654E+02 -.586E+02 0.279E+02 0.715E+02 0.565E+01 -.572E+00 -.617E+01 -.686E-03 0.271E-03 -.568E-03 -.529E+02 -.273E+02 0.654E+02 0.586E+02 0.279E+02 -.715E+02 -.565E+01 -.572E+00 0.617E+01 0.686E-03 0.271E-03 0.568E-03 -.304E+02 0.489E+02 -.234E+02 0.330E+02 -.528E+02 0.297E+02 -.264E+01 0.389E+01 -.639E+01 -.652E-03 0.238E-03 0.768E-03 0.304E+02 0.489E+02 0.234E+02 -.330E+02 -.528E+02 -.297E+02 0.264E+01 0.389E+01 0.639E+01 0.652E-03 0.238E-03 -.768E-03 0.304E+02 -.489E+02 0.234E+02 -.330E+02 0.528E+02 -.297E+02 0.264E+01 -.389E+01 0.639E+01 0.652E-03 -.238E-03 -.768E-03 -.304E+02 -.489E+02 -.234E+02 0.330E+02 0.528E+02 0.297E+02 -.264E+01 -.389E+01 -.639E+01 -.652E-03 -.238E-03 0.768E-03 -.251E+01 0.802E+02 -.256E+01 0.317E+01 -.880E+02 0.192E+01 -.698E+00 0.768E+01 0.638E+00 0.401E-03 -.144E-03 -.363E-03 0.251E+01 0.802E+02 0.256E+01 -.317E+01 -.880E+02 -.192E+01 0.698E+00 0.768E+01 -.638E+00 -.401E-03 -.144E-03 0.363E-03 0.251E+01 -.802E+02 0.256E+01 -.317E+01 0.880E+02 -.192E+01 0.698E+00 -.768E+01 -.638E+00 -.401E-03 0.144E-03 0.363E-03 -.251E+01 -.802E+02 -.256E+01 0.317E+01 0.880E+02 0.192E+01 -.698E+00 -.768E+01 0.638E+00 0.401E-03 0.144E-03 -.363E-03 0.463E+02 -.114E+02 0.214E+02 -.531E+02 0.132E+02 -.252E+02 0.677E+01 -.185E+01 0.380E+01 0.674E-03 0.238E-03 -.591E-04 -.463E+02 -.114E+02 -.214E+02 0.531E+02 0.132E+02 0.252E+02 -.677E+01 -.185E+01 -.380E+01 -.674E-03 0.238E-03 0.591E-04 -.463E+02 0.114E+02 -.214E+02 0.531E+02 -.132E+02 0.252E+02 -.677E+01 0.185E+01 -.380E+01 -.674E-03 -.238E-03 0.591E-04 0.463E+02 0.114E+02 0.214E+02 -.531E+02 -.132E+02 -.252E+02 0.677E+01 0.185E+01 0.380E+01 0.674E-03 -.238E-03 -.591E-04 -.594E+02 0.236E-06 0.154E+02 0.664E+02 0.167E-06 -.179E+02 -.708E+01 -.887E-13 0.245E+01 0.593E-03 0.391E-08 0.437E-03 0.594E+02 -.236E-06 -.154E+02 -.664E+02 -.167E-06 0.179E+02 0.708E+01 0.887E-13 -.245E+01 -.593E-03 -.391E-08 -.437E-03 0.133E+02 -.105E-06 -.800E+02 -.137E+02 -.120E-07 0.882E+02 0.419E+00 0.290E-12 -.814E+01 -.181E-03 0.795E-08 -.412E-03 -.133E+02 0.105E-06 0.800E+02 0.137E+02 0.120E-07 -.882E+02 -.419E+00 -.290E-12 0.814E+01 0.181E-03 -.795E-08 0.412E-03 ----------------------------------------------------------------------------------------------- -.135E-09 -.288E-09 0.381E-09 0.226E-12 -.100E-12 -.185E-12 -.116E-13 0.266E-14 -.178E-13 -.180E-10 0.147E-10 -.192E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44116 -0.00000 3.87526 0.008688 0.000000 -0.002425 5.53096 -0.00000 5.47735 -0.008688 -0.000000 0.002425 2.92280 -0.00000 8.85255 0.002212 -0.000000 0.003582 16.04932 -0.00000 0.50006 -0.002212 0.000000 -0.003582 23.00645 4.92308 7.79007 0.003127 0.002582 0.000444 15.86295 4.92308 1.34194 -0.003127 0.002582 -0.000444 5.91431 3.07961 1.45224 -0.003127 -0.002582 -0.000444 13.05781 3.07961 7.90037 0.003127 -0.002582 0.000444 9.48606 -0.00000 4.67630 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.51174 4.00135 4.73145 -0.000000 -0.000000 -0.000000 14.46038 4.00135 4.62115 -0.000000 -0.000000 -0.000000 19.70177 4.01186 2.14584 0.001532 -0.005585 -0.004903 19.16763 4.01186 6.98617 -0.001532 -0.005585 0.004903 9.21899 3.99083 7.09647 -0.001532 0.005585 0.004903 9.75313 3.99083 2.25614 0.001532 0.005585 -0.004903 21.33294 5.26356 4.71086 0.011341 0.004591 0.008129 17.53646 5.26356 4.42115 -0.011341 0.004591 -0.008129 7.58782 2.73913 4.53145 -0.011341 -0.004591 -0.008129 11.38430 2.73913 4.82116 0.011341 -0.004591 0.008129 17.04368 2.75014 9.26362 -0.020628 -0.017532 0.013246 21.82573 2.75014 -0.13161 0.020628 -0.017532 -0.013246 11.87709 5.25255 -0.02131 0.020628 0.017532 -0.013246 7.09503 5.25255 9.37392 -0.020628 0.017532 0.013246 3.91185 -0.00000 2.53976 0.002254 -0.000000 0.006559 15.06027 -0.00000 6.81285 -0.002254 0.000000 -0.006559 2.23142 -0.00000 5.74877 0.015553 -0.000000 0.012531 16.74070 -0.00000 3.60383 -0.015553 0.000000 -0.012531 23.43460 6.21062 1.02755 -0.002785 -0.001984 -0.002688 15.43480 6.21062 8.10446 0.002785 -0.001984 0.002688 5.48616 1.79207 8.21475 0.002785 0.001984 0.002688 13.48596 1.79207 1.13785 -0.002785 0.001984 -0.002688 20.44064 3.86421 8.57167 -0.017388 0.003604 -0.010440 18.42876 3.86421 0.56034 0.017388 0.003604 0.010440 8.48012 4.13848 0.67063 0.017388 -0.003604 0.010440 10.49200 4.13848 8.68197 -0.017388 -0.003604 -0.010440 20.92951 4.15522 3.81789 -0.007504 0.005790 0.008081 17.93990 4.15522 5.31412 0.007504 0.005790 -0.008081 7.99126 3.84747 5.42442 0.007504 -0.005790 -0.008081 10.98086 3.84747 3.92819 -0.007504 -0.005790 0.008081 20.74847 5.07977 6.05381 -0.008237 -0.004061 -0.007292 18.12093 5.07977 3.07819 0.008237 -0.004061 0.007292 8.17229 2.92293 3.18849 0.008237 0.004061 0.007292 10.79983 2.92293 6.16411 -0.008237 0.004061 -0.007292 20.89163 6.57632 4.11899 -0.020103 -0.003757 -0.000866 17.97778 6.57632 5.01302 0.020103 -0.003757 0.000866 8.02914 1.42637 5.12332 0.020103 0.003757 0.000866 10.94299 1.42637 4.22929 -0.020103 0.003757 -0.000866 20.37912 1.45095 8.86396 -0.006030 0.011068 0.002998 18.49028 1.45095 0.26805 0.006030 0.011068 -0.002998 8.54164 6.55174 0.37835 0.006030 -0.011068 -0.002998 10.43048 6.55174 8.97426 -0.006030 -0.011068 0.002998 21.29170 2.95207 1.24584 -0.017548 0.000303 0.004515 17.57770 2.95207 7.88616 0.017548 0.000303 -0.004515 7.62906 5.05062 7.99646 0.017548 -0.000303 -0.004515 11.34306 5.05062 1.35614 -0.017548 -0.000303 0.004515 22.81930 5.33585 4.81932 0.016237 -0.006479 0.000884 16.05011 5.33585 4.31268 -0.016237 -0.006479 -0.000884 6.10147 2.66684 4.42298 -0.016237 0.006479 -0.000884 12.87065 2.66684 4.92962 0.016237 0.006479 0.000884 3.39791 2.68761 0.10623 0.015050 0.002314 0.002758 15.57421 2.68761 9.24637 -0.015050 0.002314 -0.002758 25.52285 5.31508 9.13607 -0.015050 -0.002314 -0.002758 13.34656 5.31508 -0.00407 0.015050 -0.002314 0.002758 0.76309 -0.00000 1.92981 -0.001303 -0.000000 0.010008 18.20903 -0.00000 7.42279 0.001303 0.000000 -0.010008 10.01391 -0.00000 6.63810 0.002301 -0.000000 0.003234 8.95822 -0.00000 2.71450 -0.002301 0.000000 -0.003234 3.64003 2.72447 6.10189 -0.005683 0.001955 0.016736 15.33210 2.72447 3.25072 0.005683 0.001955 -0.016736 25.28074 5.27822 3.14042 0.005683 -0.001955 -0.016736 13.58867 5.27822 5.99159 -0.005683 -0.001955 0.016736 20.43240 5.83275 1.47691 0.003202 -0.006803 0.005757 18.43700 5.83275 7.65510 -0.003202 -0.006803 -0.005757 8.48836 2.16994 7.76540 -0.003202 0.006803 -0.005757 10.48376 2.16994 1.58721 0.003202 0.006803 0.005757 19.81524 2.18257 6.22281 0.016380 0.027058 0.004093 19.05416 2.18257 2.90920 -0.016380 0.027058 -0.004093 9.10552 5.82013 3.01950 -0.016380 -0.027058 -0.004093 9.86660 5.82013 6.33311 0.016380 -0.027058 0.004093 3.61093 3.00100 3.18206 0.001065 -0.007221 0.002396 15.36119 3.00100 6.17054 -0.001065 -0.007221 -0.002396 25.30983 5.00169 6.06024 -0.001065 0.007221 -0.002396 13.55957 5.00169 3.07177 0.001065 0.007221 0.002396 12.27865 -0.00000 7.93141 0.009161 0.000000 -0.009207 6.69348 -0.00000 1.42120 -0.009161 -0.000000 0.009207 1.73302 -0.00000 2.09647 -0.019184 -0.000000 0.003774 17.23910 -0.00000 7.25614 0.019184 0.000000 -0.003774 0.34001 -0.00000 2.80466 -0.010140 0.000000 -0.005055 18.63211 -0.00000 6.54795 0.010140 -0.000000 0.005055 10.92847 -0.00000 7.04173 -0.001740 0.000000 -0.010410 8.04365 -0.00000 2.31088 0.001740 -0.000000 0.010410 9.41713 -0.00000 7.40481 -0.004015 0.000000 -0.000988 9.55499 -0.00000 1.94780 0.004015 -0.000000 0.000988 4.25043 2.42576 6.84344 0.003609 -0.000677 -0.002624 14.72169 2.42576 2.50916 -0.003609 -0.000677 0.002624 24.67033 5.57693 2.39886 -0.003609 0.000677 0.002624 14.19908 5.57693 6.73315 0.003609 0.000677 -0.002624 3.10556 1.92336 5.86323 0.006108 -0.004658 0.008010 15.86656 1.92336 3.48937 -0.006108 -0.004658 -0.008010 25.81521 6.07933 3.37908 -0.006108 0.004658 -0.008010 13.05420 6.07933 5.75293 0.006108 0.004658 0.008010 21.31800 5.78412 1.04011 -0.001684 0.001861 0.002686 17.55141 5.78412 8.09190 0.001684 0.001861 -0.002686 7.60277 2.21857 8.20220 0.001684 -0.001861 -0.002686 11.36936 2.21857 1.15041 -0.001684 -0.001861 0.002686 20.62721 6.27192 2.34096 -0.008131 0.002669 -0.001193 18.24220 6.27192 6.79104 0.008131 0.002669 0.001193 8.29355 1.73077 6.90134 0.008131 -0.002669 0.001193 10.67857 1.73077 2.45126 -0.008131 -0.002669 -0.001193 20.48913 2.11268 5.52169 -0.006163 0.007386 -0.005363 18.38027 2.11268 3.61032 0.006163 0.007386 0.005363 8.43163 5.89001 3.72062 0.006163 -0.007386 0.005363 10.54049 5.89001 5.63199 -0.006163 -0.007386 -0.005363 20.16693 1.69636 7.00719 0.004408 -0.015343 -0.011865 18.70247 1.69636 2.12482 -0.004408 -0.015343 0.011865 8.75383 6.30633 2.23511 -0.004408 0.015343 0.011865 10.21829 6.30633 7.11749 0.004408 0.015343 -0.011865 3.69153 2.01875 3.09471 -0.001805 0.000891 0.003418 15.28059 2.01875 6.25790 0.001805 0.000891 -0.003418 25.22923 5.98394 6.14760 0.001805 -0.000891 -0.003418 13.64017 5.98394 2.98441 -0.001805 -0.000891 0.003418 22.66855 3.21662 2.48955 0.004620 -0.006299 0.005964 16.20085 3.21662 6.64246 -0.004620 -0.006299 -0.005964 6.25221 4.78607 6.75276 -0.004620 0.006299 -0.005964 12.71991 4.78607 2.59985 0.004620 0.006299 0.005964 13.22589 -0.00000 7.63439 -0.003415 0.000000 -0.000439 5.74623 -0.00000 1.71821 0.003415 -0.000000 0.000439 12.25520 -0.00000 8.91208 0.005467 0.000000 -0.004615 6.71692 -0.00000 0.44052 -0.005467 -0.000000 0.004615 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7293388211 eV energy without entropy= -689.7293388211 energy(sigma->0) = -689.72933882 d Force = 0.3429964E-03[ 0.294E-03, 0.392E-03] d Energy = 0.3558967E-03-0.129E-04 d Force = 0.5099996E+00[ 0.510E+00, 0.510E+00] d Ewald = 0.3235750E+00 0.186E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000356 1 .order -0.000357 -0.000402 -0.000311 (g-gl).g = 0.217E-02 g.g = 0.192E-02 gl.gl = 0.291E-02 g(Force) = 0.174E-02 g(Stress)= 0.176E-03 ortho =-0.603E-05 gamma = 0.74649 trial = 0.21030 opt step = 0.84118 (harmonic = 0.92907) maximal distance =0.00383434 next E = -689.729872 (d E = -0.00089) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6795869E-03 (-0.4529066E-01) number of electron 560.0000020 magnetization augmentation part 35.0903752 magnetization free energy = -0.677340966169E+03 energy without entropy= -0.677340966169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.8737009E-03 (-0.1011478E-02) number of electron 560.0000020 magnetization augmentation part 35.0889779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 0.9907 free energy = -0.677341839870E+03 energy without entropy= -0.677341839870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7101991E-04 (-0.2060179E-04) number of electron 560.0000020 magnetization augmentation part 35.0883732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4890 1.0553 1.9227 free energy = -0.677341768850E+03 energy without entropy= -0.677341768850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1731984E-04 (-0.1477788E-04) number of electron 560.0000020 magnetization augmentation part 35.0882428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4390 2.2193 1.0488 1.0488 free energy = -0.677341751530E+03 energy without entropy= -0.677341751530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2571323E-06 (-0.2238966E-05) number of electron 560.0000020 magnetization augmentation part 35.0882428 magnetization free energy = -0.677341751787E+03 energy without entropy= -0.677341751787E+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 -35.4924 2 -35.4924 3 -35.1332 4 -35.1332 5 -35.0396 6 -35.0396 7 -35.0396 8 -35.0396 9 -39.0944 10 -39.1666 11 -39.0278 12 -39.0278 13 -39.0371 14 -39.0371 15 -39.0371 16 -39.0371 17 -95.1280 18 -95.1280 19 -95.1280 20 -95.1280 21 -94.8523 22 -94.8523 23 -94.8523 24 -94.8523 25 -93.8633 26 -93.8633 27 -93.3334 28 -93.3334 29 -93.2224 30 -93.2224 31 -93.2224 32 -93.2224 33 -74.4135 34 -74.4135 35 -74.4135 36 -74.4135 37 -74.6244 38 -74.6244 39 -74.6244 40 -74.6244 41 -74.6196 42 -74.6196 43 -74.6196 44 -74.6196 45 -74.8022 46 -74.8022 47 -74.8022 48 -74.8022 49 -74.6021 50 -74.6021 51 -74.6021 52 -74.6021 53 -74.5073 54 -74.5073 55 -74.5073 56 -74.5073 57 -74.6982 58 -74.6982 59 -74.6982 60 -74.6982 61 -74.1782 62 -74.1782 63 -74.1782 64 -74.1782 65 -75.1690 66 -75.1690 67 -74.8479 68 -74.8479 69 -75.0886 70 -75.0886 71 -75.0886 72 -75.0886 73 -74.8577 74 -74.8577 75 -74.8577 76 -74.8577 77 -75.2833 78 -75.2833 79 -75.2833 80 -75.2833 81 -75.1162 82 -75.1162 83 -75.1162 84 -75.1162 85 -75.0488 86 -75.0488 87 -38.6763 88 -38.6763 89 -39.0511 90 -39.0511 91 -38.0022 92 -38.0022 93 -38.9283 94 -38.9283 95 -38.2446 96 -38.2446 97 -38.2446 98 -38.2446 99 -38.5568 100 -38.5568 101 -38.5568 102 -38.5568 103 -38.2634 104 -38.2634 105 -38.2634 106 -38.2634 107 -38.4899 108 -38.4899 109 -38.4899 110 -38.4899 111 -39.0432 112 -39.0431 113 -39.0432 114 -39.0431 115 -38.7305 116 -38.7305 117 -38.7305 118 -38.7305 119 -38.6108 120 -38.6107 121 -38.6108 122 -38.6107 123 -38.4636 124 -38.4636 125 -38.4636 126 -38.4636 127 -38.5574 128 -38.5574 129 -38.7180 130 -38.7180 E-fermi : -0.2251 XC(G=0): -8.5482 alpha+bet : -7.7365 Fermi energy: -0.2250769622 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2098 2.00000 2 -28.2098 2.00000 3 -27.8676 2.00000 4 -27.8676 2.00000 5 -27.7694 2.00000 6 -27.7694 2.00000 7 -27.7633 2.00000 8 -27.7632 2.00000 9 -23.5527 2.00000 10 -23.5436 2.00000 11 -23.4878 2.00000 12 -23.4846 2.00000 13 -23.2609 2.00000 14 -23.2552 2.00000 15 -23.2003 2.00000 16 -23.1958 2.00000 17 -20.0564 2.00000 18 -20.0318 2.00000 19 -19.9929 2.00000 20 -19.9717 2.00000 21 -19.9147 2.00000 22 -19.8908 2.00000 23 -19.8855 2.00000 24 -19.8846 2.00000 25 -19.8031 2.00000 26 -19.7919 2.00000 27 -19.7914 2.00000 28 -19.7836 2.00000 29 -19.7010 2.00000 30 -19.6976 2.00000 31 -19.6792 2.00000 32 -19.6752 2.00000 33 -19.6657 2.00000 34 -19.6458 2.00000 35 -19.6439 2.00000 36 -19.6375 2.00000 37 -19.4073 2.00000 38 -19.3664 2.00000 39 -19.3525 2.00000 40 -19.3481 2.00000 41 -19.3171 2.00000 42 -19.3166 2.00000 43 -19.3027 2.00000 44 -19.2988 2.00000 45 -19.2815 2.00000 46 -19.2760 2.00000 47 -19.2153 2.00000 48 -19.2079 2.00000 49 -19.1887 2.00000 50 -19.1450 2.00000 51 -19.1081 2.00000 52 -19.0819 2.00000 53 -19.0755 2.00000 54 -19.0702 2.00000 55 -19.0173 2.00000 56 -19.0150 2.00000 57 -19.0121 2.00000 58 -19.0021 2.00000 59 -18.9691 2.00000 60 -18.9491 2.00000 61 -18.9118 2.00000 62 -18.8878 2.00000 63 -13.5190 2.00000 64 -13.5176 2.00000 65 -12.9774 2.00000 66 -12.9716 2.00000 67 -12.9134 2.00000 68 -12.9106 2.00000 69 -12.8400 2.00000 70 -12.8367 2.00000 71 -11.7134 2.00000 72 -11.7134 2.00000 73 -11.7107 2.00000 74 -11.7089 2.00000 75 -11.6842 2.00000 76 -11.6841 2.00000 77 -11.4014 2.00000 78 -11.3975 2.00000 79 -11.3724 2.00000 80 -11.3684 2.00000 81 -11.3640 2.00000 82 -11.3628 2.00000 83 -11.3435 2.00000 84 -11.3381 2.00000 85 -11.3143 2.00000 86 -11.3103 2.00000 87 -11.2854 2.00000 88 -11.2814 2.00000 89 -11.2587 2.00000 90 -11.2551 2.00000 91 -11.2540 2.00000 92 -11.2539 2.00000 93 -11.2430 2.00000 94 -11.2414 2.00000 95 -9.5974 2.00000 96 -9.4268 2.00000 97 -9.3941 2.00000 98 -9.2422 2.00000 99 -9.2243 2.00000 100 -9.0033 2.00000 101 -8.9955 2.00000 102 -8.8437 2.00000 103 -8.0988 2.00000 104 -7.9690 2.00000 105 -7.8954 2.00000 106 -7.8405 2.00000 107 -7.8327 2.00000 108 -7.8087 2.00000 109 -7.7655 2.00000 110 -7.7507 2.00000 111 -7.7295 2.00000 112 -7.6379 2.00000 113 -7.6344 2.00000 114 -7.6174 2.00000 115 -7.5672 2.00000 116 -7.5473 2.00000 117 -7.5414 2.00000 118 -7.5069 2.00000 119 -7.4706 2.00000 120 -7.4619 2.00000 121 -7.4015 2.00000 122 -7.3215 2.00000 123 -7.3203 2.00000 124 -7.1972 2.00000 125 -7.1303 2.00000 126 -7.1121 2.00000 127 -7.0901 2.00000 128 -7.0180 2.00000 129 -6.9154 2.00000 130 -6.8799 2.00000 131 -6.7804 2.00000 132 -6.7699 2.00000 133 -6.7381 2.00000 134 -6.7211 2.00000 135 -6.6788 2.00000 136 -6.6321 2.00000 137 -6.5284 2.00000 138 -6.5148 2.00000 139 -6.5051 2.00000 140 -6.3900 2.00000 141 -6.3759 2.00000 142 -6.3661 2.00000 143 -6.2414 2.00000 144 -6.2334 2.00000 145 -6.0870 2.00000 146 -6.0843 2.00000 147 -5.8948 2.00000 148 -5.8556 2.00000 149 -5.4920 2.00000 150 -5.4554 2.00000 151 -5.3143 2.00000 152 -5.2927 2.00000 153 -5.0867 2.00000 154 -5.0335 2.00000 155 -5.0245 2.00000 156 -4.9705 2.00000 157 -4.9621 2.00000 158 -4.8053 2.00000 159 -4.6910 2.00000 160 -4.6742 2.00000 161 -4.6739 2.00000 162 -4.5812 2.00000 163 -4.5471 2.00000 164 -4.5052 2.00000 165 -4.4797 2.00000 166 -4.4456 2.00000 167 -4.2961 2.00000 168 -4.2823 2.00000 169 -3.9297 2.00000 170 -3.8520 2.00000 171 -3.8281 2.00000 172 -3.7864 2.00000 173 -3.7569 2.00000 174 -3.7306 2.00000 175 -3.6499 2.00000 176 -3.6164 2.00000 177 -3.6043 2.00000 178 -3.5816 2.00000 179 -3.5396 2.00000 180 -3.4903 2.00000 181 -3.4013 2.00000 182 -3.3973 2.00000 183 -3.3969 2.00000 184 -3.3740 2.00000 185 -3.3301 2.00000 186 -3.3174 2.00000 187 -3.2935 2.00000 188 -3.2585 2.00000 189 -3.2573 2.00000 190 -3.2356 2.00000 191 -3.1772 2.00000 192 -3.1270 2.00000 193 -3.1058 2.00000 194 -3.0846 2.00000 195 -3.0536 2.00000 196 -2.9784 2.00000 197 -2.9783 2.00000 198 -2.9571 2.00000 199 -2.9445 2.00000 200 -2.8912 2.00000 201 -2.8750 2.00000 202 -2.8017 2.00000 203 -2.7411 2.00000 204 -2.7315 2.00000 205 -2.7189 2.00000 206 -2.6936 2.00000 207 -2.6748 2.00000 208 -2.6553 2.00000 209 -2.5427 2.00000 210 -2.5285 2.00000 211 -2.4297 2.00000 212 -2.3980 2.00000 213 -2.3888 2.00000 214 -2.3826 2.00000 215 -2.3144 2.00000 216 -2.3100 2.00000 217 -2.2971 2.00000 218 -2.2417 2.00000 219 -2.2129 2.00000 220 -2.1432 2.00000 221 -2.0808 2.00000 222 -2.0806 2.00000 223 -2.0588 2.00000 224 -1.9294 2.00000 225 -1.9263 2.00000 226 -1.9175 2.00000 227 -1.9053 2.00000 228 -1.8802 2.00000 229 -1.6854 2.00000 230 -1.6810 2.00000 231 -1.6651 2.00000 232 -1.6577 2.00000 233 -1.6224 2.00000 234 -1.6171 2.00000 235 -1.5354 2.00000 236 -1.5079 2.00000 237 -1.4219 2.00000 238 -1.4211 2.00000 239 -1.3993 2.00000 240 -1.3445 2.00000 241 -1.3157 2.00000 242 -1.3075 2.00000 243 -1.3070 2.00000 244 -1.3015 2.00000 245 -1.2701 2.00000 246 -1.2245 2.00000 247 -1.2238 2.00000 248 -1.1969 2.00000 249 -1.1953 2.00000 250 -1.1719 2.00000 251 -1.1446 2.00000 252 -1.1103 2.00000 253 -1.1059 2.00000 254 -1.0800 2.00000 255 -1.0758 2.00000 256 -1.0624 2.00000 257 -1.0414 2.00000 258 -1.0301 2.00000 259 -1.0255 2.00000 260 -1.0093 2.00000 261 -0.9895 2.00000 262 -0.9851 2.00000 263 -0.9768 2.00000 264 -0.9731 2.00000 265 -0.9679 2.00000 266 -0.9558 2.00000 267 -0.9025 2.00000 268 -0.8895 2.00000 269 -0.8706 2.00000 270 -0.8495 2.00000 271 -0.8064 2.00000 272 -0.8035 2.00000 273 -0.8032 2.00000 274 -0.7734 2.00000 275 -0.7049 2.00000 276 -0.7040 2.00000 277 -0.6985 2.00000 278 -0.6894 2.00000 279 -0.4896 2.00000 280 -0.4799 2.00000 281 4.4791 0.00000 282 5.6213 0.00000 283 5.7948 0.00000 284 6.1131 0.00000 285 6.2206 0.00000 286 6.3813 0.00000 287 6.4553 0.00000 288 6.5008 0.00000 289 6.6416 0.00000 290 6.7502 0.00000 291 6.8375 0.00000 292 6.9283 0.00000 293 6.9845 0.00000 294 7.0248 0.00000 295 7.1629 0.00000 296 7.1721 0.00000 297 7.1726 0.00000 298 7.2704 0.00000 299 7.3813 0.00000 300 7.4770 0.00000 301 7.5046 0.00000 302 7.5210 0.00000 303 7.5829 0.00000 304 7.5966 0.00000 305 7.5982 0.00000 306 7.6100 0.00000 307 7.6360 0.00000 308 7.7368 0.00000 309 7.7547 0.00000 310 7.8067 0.00000 311 7.8292 0.00000 312 7.8330 0.00000 313 7.8682 0.00000 314 7.9542 0.00000 315 7.9580 0.00000 316 7.9593 0.00000 317 7.9958 0.00000 318 8.0047 0.00000 319 8.0273 0.00000 320 8.0711 0.00000 321 8.0881 0.00000 322 8.1110 0.00000 323 8.1523 0.00000 324 8.2297 0.00000 325 8.2651 0.00000 326 8.2704 0.00000 327 8.2813 0.00000 328 8.3122 0.00000 329 8.3810 0.00000 330 8.4254 0.00000 331 8.4592 0.00000 332 8.5055 0.00000 333 8.5229 0.00000 334 8.5263 0.00000 335 8.5317 0.00000 336 8.5718 0.00000 337 8.6077 0.00000 338 8.6178 0.00000 339 8.7073 0.00000 340 8.7236 0.00000 341 8.7428 0.00000 342 8.7530 0.00000 343 8.7859 0.00000 344 8.8095 0.00000 345 8.8109 0.00000 346 8.8647 0.00000 347 8.8981 0.00000 348 8.9422 0.00000 349 8.9563 0.00000 350 9.0319 0.00000 351 9.0509 0.00000 352 9.0564 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2098 2.00000 2 -28.2098 2.00000 3 -27.8676 2.00000 4 -27.8676 2.00000 5 -27.7694 2.00000 6 -27.7694 2.00000 7 -27.7632 2.00000 8 -27.7632 2.00000 9 -23.5519 2.00000 10 -23.5444 2.00000 11 -23.4885 2.00000 12 -23.4838 2.00000 13 -23.2613 2.00000 14 -23.2548 2.00000 15 -23.1999 2.00000 16 -23.1963 2.00000 17 -20.0563 2.00000 18 -20.0311 2.00000 19 -19.9933 2.00000 20 -19.9732 2.00000 21 -19.9113 2.00000 22 -19.8899 2.00000 23 -19.8877 2.00000 24 -19.8850 2.00000 25 -19.8044 2.00000 26 -19.7932 2.00000 27 -19.7904 2.00000 28 -19.7836 2.00000 29 -19.6996 2.00000 30 -19.6987 2.00000 31 -19.6827 2.00000 32 -19.6718 2.00000 33 -19.6640 2.00000 34 -19.6487 2.00000 35 -19.6416 2.00000 36 -19.6378 2.00000 37 -19.4049 2.00000 38 -19.3684 2.00000 39 -19.3526 2.00000 40 -19.3500 2.00000 41 -19.3217 2.00000 42 -19.3123 2.00000 43 -19.3019 2.00000 44 -19.3000 2.00000 45 -19.2816 2.00000 46 -19.2735 2.00000 47 -19.2219 2.00000 48 -19.2045 2.00000 49 -19.1807 2.00000 50 -19.1508 2.00000 51 -19.1068 2.00000 52 -19.0820 2.00000 53 -19.0752 2.00000 54 -19.0713 2.00000 55 -19.0179 2.00000 56 -19.0147 2.00000 57 -19.0123 2.00000 58 -19.0014 2.00000 59 -18.9691 2.00000 60 -18.9489 2.00000 61 -18.9118 2.00000 62 -18.8880 2.00000 63 -13.5183 2.00000 64 -13.5183 2.00000 65 -12.9749 2.00000 66 -12.9743 2.00000 67 -12.9122 2.00000 68 -12.9118 2.00000 69 -12.8384 2.00000 70 -12.8380 2.00000 71 -11.7137 2.00000 72 -11.7133 2.00000 73 -11.7101 2.00000 74 -11.7095 2.00000 75 -11.6842 2.00000 76 -11.6841 2.00000 77 -11.3997 2.00000 78 -11.3995 2.00000 79 -11.3720 2.00000 80 -11.3718 2.00000 81 -11.3617 2.00000 82 -11.3614 2.00000 83 -11.3414 2.00000 84 -11.3413 2.00000 85 -11.3121 2.00000 86 -11.3121 2.00000 87 -11.2833 2.00000 88 -11.2833 2.00000 89 -11.2574 2.00000 90 -11.2570 2.00000 91 -11.2540 2.00000 92 -11.2539 2.00000 93 -11.2421 2.00000 94 -11.2421 2.00000 95 -9.5852 2.00000 96 -9.4598 2.00000 97 -9.3786 2.00000 98 -9.2609 2.00000 99 -9.1755 2.00000 100 -9.0570 2.00000 101 -8.9611 2.00000 102 -8.8510 2.00000 103 -8.0897 2.00000 104 -7.9706 2.00000 105 -7.9317 2.00000 106 -7.8319 2.00000 107 -7.8145 2.00000 108 -7.8035 2.00000 109 -7.7625 2.00000 110 -7.7619 2.00000 111 -7.6976 2.00000 112 -7.6958 2.00000 113 -7.5920 2.00000 114 -7.5851 2.00000 115 -7.5669 2.00000 116 -7.5661 2.00000 117 -7.5325 2.00000 118 -7.5280 2.00000 119 -7.4713 2.00000 120 -7.4623 2.00000 121 -7.3892 2.00000 122 -7.3370 2.00000 123 -7.2798 2.00000 124 -7.2122 2.00000 125 -7.1585 2.00000 126 -7.1232 2.00000 127 -7.0934 2.00000 128 -7.0764 2.00000 129 -6.8602 2.00000 130 -6.8508 2.00000 131 -6.8128 2.00000 132 -6.7695 2.00000 133 -6.7280 2.00000 134 -6.6810 2.00000 135 -6.6800 2.00000 136 -6.6313 2.00000 137 -6.5668 2.00000 138 -6.5318 2.00000 139 -6.4837 2.00000 140 -6.3927 2.00000 141 -6.3761 2.00000 142 -6.3669 2.00000 143 -6.2373 2.00000 144 -6.2351 2.00000 145 -6.0935 2.00000 146 -6.0757 2.00000 147 -5.8867 2.00000 148 -5.8641 2.00000 149 -5.4801 2.00000 150 -5.4632 2.00000 151 -5.3339 2.00000 152 -5.2891 2.00000 153 -5.0653 2.00000 154 -5.0504 2.00000 155 -5.0237 2.00000 156 -4.9744 2.00000 157 -4.8932 2.00000 158 -4.8635 2.00000 159 -4.6978 2.00000 160 -4.6899 2.00000 161 -4.6075 2.00000 162 -4.5855 2.00000 163 -4.5442 2.00000 164 -4.5319 2.00000 165 -4.4759 2.00000 166 -4.4654 2.00000 167 -4.3038 2.00000 168 -4.2790 2.00000 169 -3.9399 2.00000 170 -3.8673 2.00000 171 -3.8067 2.00000 172 -3.7849 2.00000 173 -3.7536 2.00000 174 -3.7217 2.00000 175 -3.6704 2.00000 176 -3.6485 2.00000 177 -3.5806 2.00000 178 -3.5724 2.00000 179 -3.5399 2.00000 180 -3.5123 2.00000 181 -3.4020 2.00000 182 -3.3964 2.00000 183 -3.3771 2.00000 184 -3.3589 2.00000 185 -3.3151 2.00000 186 -3.3113 2.00000 187 -3.2962 2.00000 188 -3.2880 2.00000 189 -3.2501 2.00000 190 -3.2293 2.00000 191 -3.1856 2.00000 192 -3.1062 2.00000 193 -3.1005 2.00000 194 -3.0715 2.00000 195 -3.0516 2.00000 196 -3.0212 2.00000 197 -3.0113 2.00000 198 -2.9728 2.00000 199 -2.9229 2.00000 200 -2.8699 2.00000 201 -2.8361 2.00000 202 -2.8228 2.00000 203 -2.7274 2.00000 204 -2.7273 2.00000 205 -2.7111 2.00000 206 -2.6995 2.00000 207 -2.6743 2.00000 208 -2.6601 2.00000 209 -2.5531 2.00000 210 -2.5211 2.00000 211 -2.4213 2.00000 212 -2.4190 2.00000 213 -2.3678 2.00000 214 -2.3614 2.00000 215 -2.3209 2.00000 216 -2.3106 2.00000 217 -2.3018 2.00000 218 -2.2688 2.00000 219 -2.2278 2.00000 220 -2.1211 2.00000 221 -2.0988 2.00000 222 -2.0674 2.00000 223 -2.0475 2.00000 224 -1.9354 2.00000 225 -1.9315 2.00000 226 -1.9203 2.00000 227 -1.9030 2.00000 228 -1.8905 2.00000 229 -1.6843 2.00000 230 -1.6816 2.00000 231 -1.6554 2.00000 232 -1.6478 2.00000 233 -1.6368 2.00000 234 -1.5877 2.00000 235 -1.5276 2.00000 236 -1.5259 2.00000 237 -1.4373 2.00000 238 -1.4180 2.00000 239 -1.3980 2.00000 240 -1.3387 2.00000 241 -1.3358 2.00000 242 -1.3119 2.00000 243 -1.2909 2.00000 244 -1.2836 2.00000 245 -1.2655 2.00000 246 -1.2371 2.00000 247 -1.2280 2.00000 248 -1.2198 2.00000 249 -1.1839 2.00000 250 -1.1536 2.00000 251 -1.1467 2.00000 252 -1.1186 2.00000 253 -1.1142 2.00000 254 -1.1085 2.00000 255 -1.0668 2.00000 256 -1.0649 2.00000 257 -1.0562 2.00000 258 -1.0241 2.00000 259 -1.0129 2.00000 260 -0.9996 2.00000 261 -0.9982 2.00000 262 -0.9789 2.00000 263 -0.9658 2.00000 264 -0.9625 2.00000 265 -0.9419 2.00000 266 -0.9250 2.00000 267 -0.9205 2.00000 268 -0.9085 2.00000 269 -0.8766 2.00000 270 -0.8621 2.00000 271 -0.8388 2.00000 272 -0.8057 2.00000 273 -0.8038 2.00000 274 -0.7685 2.00000 275 -0.7174 2.00000 276 -0.7054 2.00000 277 -0.6933 2.00000 278 -0.6538 2.00000 279 -0.4984 2.00000 280 -0.4880 2.00000 281 4.8359 0.00000 282 4.9883 0.00000 283 5.9074 0.00000 284 5.9864 0.00000 285 6.2645 0.00000 286 6.4464 0.00000 287 6.4614 0.00000 288 6.5439 0.00000 289 6.7008 0.00000 290 6.8074 0.00000 291 6.9442 0.00000 292 7.0216 0.00000 293 7.0757 0.00000 294 7.0864 0.00000 295 7.0965 0.00000 296 7.2082 0.00000 297 7.2345 0.00000 298 7.3406 0.00000 299 7.3591 0.00000 300 7.3690 0.00000 301 7.4356 0.00000 302 7.4470 0.00000 303 7.5406 0.00000 304 7.5918 0.00000 305 7.6163 0.00000 306 7.6619 0.00000 307 7.6930 0.00000 308 7.7022 0.00000 309 7.7139 0.00000 310 7.7680 0.00000 311 7.7803 0.00000 312 7.8174 0.00000 313 7.8521 0.00000 314 7.8676 0.00000 315 7.9020 0.00000 316 7.9429 0.00000 317 7.9646 0.00000 318 8.0182 0.00000 319 8.0425 0.00000 320 8.0744 0.00000 321 8.1061 0.00000 322 8.1637 0.00000 323 8.1645 0.00000 324 8.2129 0.00000 325 8.2681 0.00000 326 8.2772 0.00000 327 8.3071 0.00000 328 8.3104 0.00000 329 8.3798 0.00000 330 8.3821 0.00000 331 8.3860 0.00000 332 8.4413 0.00000 333 8.4764 0.00000 334 8.5136 0.00000 335 8.5695 0.00000 336 8.6026 0.00000 337 8.6047 0.00000 338 8.6476 0.00000 339 8.6961 0.00000 340 8.7419 0.00000 341 8.7622 0.00000 342 8.7627 0.00000 343 8.7870 0.00000 344 8.8071 0.00000 345 8.8192 0.00000 346 8.8628 0.00000 347 8.9311 0.00000 348 8.9741 0.00000 349 8.9744 0.00000 350 9.0073 0.00000 351 9.0163 0.00000 352 9.0604 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2098 2.00000 2 -28.2098 2.00000 3 -27.8676 2.00000 4 -27.8676 2.00000 5 -27.7694 2.00000 6 -27.7694 2.00000 7 -27.7633 2.00000 8 -27.7632 2.00000 9 -23.5512 2.00000 10 -23.5452 2.00000 11 -23.4893 2.00000 12 -23.4830 2.00000 13 -23.2617 2.00000 14 -23.2543 2.00000 15 -23.1995 2.00000 16 -23.1967 2.00000 17 -20.0566 2.00000 18 -20.0315 2.00000 19 -19.9927 2.00000 20 -19.9719 2.00000 21 -19.9080 2.00000 22 -19.8905 2.00000 23 -19.8888 2.00000 24 -19.8880 2.00000 25 -19.8064 2.00000 26 -19.7927 2.00000 27 -19.7897 2.00000 28 -19.7831 2.00000 29 -19.7001 2.00000 30 -19.6977 2.00000 31 -19.6849 2.00000 32 -19.6671 2.00000 33 -19.6645 2.00000 34 -19.6524 2.00000 35 -19.6416 2.00000 36 -19.6361 2.00000 37 -19.4022 2.00000 38 -19.3702 2.00000 39 -19.3529 2.00000 40 -19.3516 2.00000 41 -19.3265 2.00000 42 -19.3078 2.00000 43 -19.3042 2.00000 44 -19.2977 2.00000 45 -19.2819 2.00000 46 -19.2718 2.00000 47 -19.2278 2.00000 48 -19.1963 2.00000 49 -19.1763 2.00000 50 -19.1573 2.00000 51 -19.1081 2.00000 52 -19.0821 2.00000 53 -19.0747 2.00000 54 -19.0708 2.00000 55 -19.0184 2.00000 56 -19.0145 2.00000 57 -19.0124 2.00000 58 -19.0005 2.00000 59 -18.9692 2.00000 60 -18.9487 2.00000 61 -18.9118 2.00000 62 -18.8882 2.00000 63 -13.5190 2.00000 64 -13.5177 2.00000 65 -12.9772 2.00000 66 -12.9720 2.00000 67 -12.9128 2.00000 68 -12.9109 2.00000 69 -12.8402 2.00000 70 -12.8363 2.00000 71 -11.7139 2.00000 72 -11.7132 2.00000 73 -11.7100 2.00000 74 -11.7096 2.00000 75 -11.6843 2.00000 76 -11.6839 2.00000 77 -11.4012 2.00000 78 -11.3977 2.00000 79 -11.3721 2.00000 80 -11.3691 2.00000 81 -11.3647 2.00000 82 -11.3623 2.00000 83 -11.3440 2.00000 84 -11.3375 2.00000 85 -11.3139 2.00000 86 -11.3112 2.00000 87 -11.2856 2.00000 88 -11.2811 2.00000 89 -11.2591 2.00000 90 -11.2546 2.00000 91 -11.2546 2.00000 92 -11.2536 2.00000 93 -11.2430 2.00000 94 -11.2414 2.00000 95 -9.5974 2.00000 96 -9.4209 2.00000 97 -9.3852 2.00000 98 -9.2392 2.00000 99 -9.2180 2.00000 100 -9.0374 2.00000 101 -9.0265 2.00000 102 -8.7990 2.00000 103 -8.0917 2.00000 104 -7.9768 2.00000 105 -7.9119 2.00000 106 -7.8548 2.00000 107 -7.8241 2.00000 108 -7.8007 2.00000 109 -7.7708 2.00000 110 -7.7627 2.00000 111 -7.7248 2.00000 112 -7.6186 2.00000 113 -7.6084 2.00000 114 -7.5978 2.00000 115 -7.5727 2.00000 116 -7.5549 2.00000 117 -7.5352 2.00000 118 -7.5154 2.00000 119 -7.4650 2.00000 120 -7.4458 2.00000 121 -7.3863 2.00000 122 -7.3656 2.00000 123 -7.3259 2.00000 124 -7.2168 2.00000 125 -7.1204 2.00000 126 -7.1154 2.00000 127 -7.0950 2.00000 128 -7.0277 2.00000 129 -6.9496 2.00000 130 -6.8887 2.00000 131 -6.7450 2.00000 132 -6.7424 2.00000 133 -6.7374 2.00000 134 -6.6920 2.00000 135 -6.6535 2.00000 136 -6.6493 2.00000 137 -6.5751 2.00000 138 -6.5404 2.00000 139 -6.4885 2.00000 140 -6.3844 2.00000 141 -6.3762 2.00000 142 -6.3599 2.00000 143 -6.2455 2.00000 144 -6.2299 2.00000 145 -6.1029 2.00000 146 -6.0642 2.00000 147 -5.8789 2.00000 148 -5.8728 2.00000 149 -5.5114 2.00000 150 -5.4128 2.00000 151 -5.3551 2.00000 152 -5.2857 2.00000 153 -5.0844 2.00000 154 -5.0580 2.00000 155 -4.9827 2.00000 156 -4.9809 2.00000 157 -4.9203 2.00000 158 -4.8178 2.00000 159 -4.7399 2.00000 160 -4.6836 2.00000 161 -4.6268 2.00000 162 -4.5594 2.00000 163 -4.5447 2.00000 164 -4.5068 2.00000 165 -4.4920 2.00000 166 -4.4763 2.00000 167 -4.3083 2.00000 168 -4.2767 2.00000 169 -3.9558 2.00000 170 -3.8443 2.00000 171 -3.8287 2.00000 172 -3.7844 2.00000 173 -3.7489 2.00000 174 -3.7374 2.00000 175 -3.6387 2.00000 176 -3.6220 2.00000 177 -3.6134 2.00000 178 -3.5558 2.00000 179 -3.5391 2.00000 180 -3.5254 2.00000 181 -3.4309 2.00000 182 -3.3931 2.00000 183 -3.3757 2.00000 184 -3.3588 2.00000 185 -3.3298 2.00000 186 -3.3025 2.00000 187 -3.2904 2.00000 188 -3.2772 2.00000 189 -3.2376 2.00000 190 -3.2288 2.00000 191 -3.1856 2.00000 192 -3.1386 2.00000 193 -3.1091 2.00000 194 -3.0698 2.00000 195 -3.0329 2.00000 196 -3.0088 2.00000 197 -2.9987 2.00000 198 -2.9504 2.00000 199 -2.9293 2.00000 200 -2.8654 2.00000 201 -2.8490 2.00000 202 -2.7996 2.00000 203 -2.7334 2.00000 204 -2.7269 2.00000 205 -2.7235 2.00000 206 -2.6976 2.00000 207 -2.6926 2.00000 208 -2.6454 2.00000 209 -2.5660 2.00000 210 -2.5123 2.00000 211 -2.4459 2.00000 212 -2.4029 2.00000 213 -2.3546 2.00000 214 -2.3537 2.00000 215 -2.3456 2.00000 216 -2.3104 2.00000 217 -2.3065 2.00000 218 -2.2272 2.00000 219 -2.2028 2.00000 220 -2.1600 2.00000 221 -2.0771 2.00000 222 -2.0737 2.00000 223 -2.0629 2.00000 224 -1.9418 2.00000 225 -1.9393 2.00000 226 -1.9267 2.00000 227 -1.9158 2.00000 228 -1.8815 2.00000 229 -1.6827 2.00000 230 -1.6730 2.00000 231 -1.6508 2.00000 232 -1.6493 2.00000 233 -1.6423 2.00000 234 -1.5862 2.00000 235 -1.5306 2.00000 236 -1.5197 2.00000 237 -1.4334 2.00000 238 -1.4128 2.00000 239 -1.4099 2.00000 240 -1.3649 2.00000 241 -1.3430 2.00000 242 -1.3043 2.00000 243 -1.2937 2.00000 244 -1.2909 2.00000 245 -1.2594 2.00000 246 -1.2525 2.00000 247 -1.2021 2.00000 248 -1.1930 2.00000 249 -1.1895 2.00000 250 -1.1582 2.00000 251 -1.1538 2.00000 252 -1.1202 2.00000 253 -1.1176 2.00000 254 -1.0981 2.00000 255 -1.0655 2.00000 256 -1.0481 2.00000 257 -1.0472 2.00000 258 -1.0368 2.00000 259 -1.0201 2.00000 260 -1.0156 2.00000 261 -1.0091 2.00000 262 -1.0021 2.00000 263 -0.9565 2.00000 264 -0.9509 2.00000 265 -0.9326 2.00000 266 -0.9311 2.00000 267 -0.9230 2.00000 268 -0.8897 2.00000 269 -0.8633 2.00000 270 -0.8493 2.00000 271 -0.8422 2.00000 272 -0.8345 2.00000 273 -0.8039 2.00000 274 -0.7695 2.00000 275 -0.7137 2.00000 276 -0.7126 2.00000 277 -0.6918 2.00000 278 -0.6591 2.00000 279 -0.4953 2.00000 280 -0.4818 2.00000 281 5.0304 0.00000 282 5.1854 0.00000 283 5.2631 0.00000 284 5.7943 0.00000 285 6.3837 0.00000 286 6.4357 0.00000 287 6.6534 0.00000 288 6.7242 0.00000 289 6.8161 0.00000 290 6.8841 0.00000 291 6.9207 0.00000 292 6.9539 0.00000 293 7.0766 0.00000 294 7.1646 0.00000 295 7.1773 0.00000 296 7.1895 0.00000 297 7.2176 0.00000 298 7.2533 0.00000 299 7.2936 0.00000 300 7.3414 0.00000 301 7.4045 0.00000 302 7.5416 0.00000 303 7.5555 0.00000 304 7.6015 0.00000 305 7.6345 0.00000 306 7.6698 0.00000 307 7.7101 0.00000 308 7.7217 0.00000 309 7.7290 0.00000 310 7.7371 0.00000 311 7.8109 0.00000 312 7.8190 0.00000 313 7.8294 0.00000 314 7.8793 0.00000 315 7.8830 0.00000 316 7.9293 0.00000 317 7.9432 0.00000 318 7.9546 0.00000 319 7.9569 0.00000 320 8.0555 0.00000 321 8.0791 0.00000 322 8.1192 0.00000 323 8.2152 0.00000 324 8.2450 0.00000 325 8.2529 0.00000 326 8.2885 0.00000 327 8.2969 0.00000 328 8.3053 0.00000 329 8.4003 0.00000 330 8.4409 0.00000 331 8.4424 0.00000 332 8.4871 0.00000 333 8.5108 0.00000 334 8.5458 0.00000 335 8.5479 0.00000 336 8.5602 0.00000 337 8.5932 0.00000 338 8.6058 0.00000 339 8.6581 0.00000 340 8.6616 0.00000 341 8.7040 0.00000 342 8.7089 0.00000 343 8.7417 0.00000 344 8.8396 0.00000 345 8.8465 0.00000 346 8.8510 0.00000 347 8.8665 0.00000 348 8.9122 0.00000 349 8.9388 0.00000 350 9.0072 0.00000 351 9.0172 0.00000 352 9.0310 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2098 2.00000 2 -28.2098 2.00000 3 -27.8676 2.00000 4 -27.8676 2.00000 5 -27.7694 2.00000 6 -27.7694 2.00000 7 -27.7633 2.00000 8 -27.7632 2.00000 9 -23.5524 2.00000 10 -23.5434 2.00000 11 -23.4876 2.00000 12 -23.4845 2.00000 13 -23.2612 2.00000 14 -23.2555 2.00000 15 -23.2005 2.00000 16 -23.1960 2.00000 17 -20.0626 2.00000 18 -20.0270 2.00000 19 -20.0090 2.00000 20 -19.9560 2.00000 21 -19.9098 2.00000 22 -19.8973 2.00000 23 -19.8831 2.00000 24 -19.8810 2.00000 25 -19.8045 2.00000 26 -19.7898 2.00000 27 -19.7885 2.00000 28 -19.7846 2.00000 29 -19.7003 2.00000 30 -19.6973 2.00000 31 -19.6869 2.00000 32 -19.6846 2.00000 33 -19.6635 2.00000 34 -19.6457 2.00000 35 -19.6407 2.00000 36 -19.6307 2.00000 37 -19.4022 2.00000 38 -19.3655 2.00000 39 -19.3540 2.00000 40 -19.3476 2.00000 41 -19.3175 2.00000 42 -19.3169 2.00000 43 -19.3033 2.00000 44 -19.2998 2.00000 45 -19.2805 2.00000 46 -19.2698 2.00000 47 -19.2162 2.00000 48 -19.2052 2.00000 49 -19.1927 2.00000 50 -19.1486 2.00000 51 -19.1056 2.00000 52 -19.0852 2.00000 53 -19.0770 2.00000 54 -19.0710 2.00000 55 -19.0174 2.00000 56 -19.0160 2.00000 57 -19.0154 2.00000 58 -19.0020 2.00000 59 -18.9685 2.00000 60 -18.9483 2.00000 61 -18.9119 2.00000 62 -18.8881 2.00000 63 -13.5209 2.00000 64 -13.5204 2.00000 65 -12.9790 2.00000 66 -12.9736 2.00000 67 -12.9054 2.00000 68 -12.9044 2.00000 69 -12.8405 2.00000 70 -12.8356 2.00000 71 -11.7144 2.00000 72 -11.7138 2.00000 73 -11.7109 2.00000 74 -11.7092 2.00000 75 -11.6866 2.00000 76 -11.6860 2.00000 77 -11.4016 2.00000 78 -11.3979 2.00000 79 -11.3732 2.00000 80 -11.3689 2.00000 81 -11.3637 2.00000 82 -11.3628 2.00000 83 -11.3448 2.00000 84 -11.3387 2.00000 85 -11.3142 2.00000 86 -11.3102 2.00000 87 -11.2857 2.00000 88 -11.2813 2.00000 89 -11.2578 2.00000 90 -11.2552 2.00000 91 -11.2551 2.00000 92 -11.2538 2.00000 93 -11.2433 2.00000 94 -11.2410 2.00000 95 -9.5518 2.00000 96 -9.3632 2.00000 97 -9.3478 2.00000 98 -9.2812 2.00000 99 -9.1723 2.00000 100 -9.0802 2.00000 101 -9.0625 2.00000 102 -8.9039 2.00000 103 -8.0574 2.00000 104 -8.0289 2.00000 105 -7.9755 2.00000 106 -7.8389 2.00000 107 -7.8304 2.00000 108 -7.8171 2.00000 109 -7.7516 2.00000 110 -7.7265 2.00000 111 -7.7089 2.00000 112 -7.6554 2.00000 113 -7.6165 2.00000 114 -7.6093 2.00000 115 -7.6053 2.00000 116 -7.5644 2.00000 117 -7.5152 2.00000 118 -7.4956 2.00000 119 -7.4529 2.00000 120 -7.4342 2.00000 121 -7.4250 2.00000 122 -7.3105 2.00000 123 -7.3054 2.00000 124 -7.2296 2.00000 125 -7.1856 2.00000 126 -7.0897 2.00000 127 -7.0237 2.00000 128 -7.0128 2.00000 129 -6.8699 2.00000 130 -6.8593 2.00000 131 -6.8219 2.00000 132 -6.7769 2.00000 133 -6.7016 2.00000 134 -6.6989 2.00000 135 -6.6756 2.00000 136 -6.6402 2.00000 137 -6.5202 2.00000 138 -6.4916 2.00000 139 -6.4706 2.00000 140 -6.4289 2.00000 141 -6.4177 2.00000 142 -6.3025 2.00000 143 -6.3002 2.00000 144 -6.2681 2.00000 145 -6.0891 2.00000 146 -6.0774 2.00000 147 -5.8893 2.00000 148 -5.8526 2.00000 149 -5.4986 2.00000 150 -5.4310 2.00000 151 -5.2942 2.00000 152 -5.2762 2.00000 153 -5.1161 2.00000 154 -5.0458 2.00000 155 -4.9991 2.00000 156 -4.9743 2.00000 157 -4.9501 2.00000 158 -4.8015 2.00000 159 -4.6992 2.00000 160 -4.6589 2.00000 161 -4.6474 2.00000 162 -4.6066 2.00000 163 -4.5870 2.00000 164 -4.4997 2.00000 165 -4.4590 2.00000 166 -4.4237 2.00000 167 -4.3853 2.00000 168 -4.3578 2.00000 169 -3.9149 2.00000 170 -3.9079 2.00000 171 -3.8630 2.00000 172 -3.7544 2.00000 173 -3.7291 2.00000 174 -3.7067 2.00000 175 -3.6147 2.00000 176 -3.5896 2.00000 177 -3.5318 2.00000 178 -3.4695 2.00000 179 -3.4648 2.00000 180 -3.4498 2.00000 181 -3.4451 2.00000 182 -3.3735 2.00000 183 -3.3485 2.00000 184 -3.3410 2.00000 185 -3.3111 2.00000 186 -3.3108 2.00000 187 -3.2717 2.00000 188 -3.2643 2.00000 189 -3.2601 2.00000 190 -3.2170 2.00000 191 -3.2023 2.00000 192 -3.1817 2.00000 193 -3.1465 2.00000 194 -3.0913 2.00000 195 -3.0801 2.00000 196 -3.0347 2.00000 197 -3.0170 2.00000 198 -3.0027 2.00000 199 -2.9493 2.00000 200 -2.9197 2.00000 201 -2.8729 2.00000 202 -2.7972 2.00000 203 -2.7810 2.00000 204 -2.7724 2.00000 205 -2.7548 2.00000 206 -2.7527 2.00000 207 -2.6874 2.00000 208 -2.6714 2.00000 209 -2.5421 2.00000 210 -2.5259 2.00000 211 -2.4304 2.00000 212 -2.3877 2.00000 213 -2.3822 2.00000 214 -2.3543 2.00000 215 -2.3310 2.00000 216 -2.3162 2.00000 217 -2.2821 2.00000 218 -2.1539 2.00000 219 -2.1476 2.00000 220 -2.1243 2.00000 221 -2.0940 2.00000 222 -2.0721 2.00000 223 -2.0221 2.00000 224 -1.9433 2.00000 225 -1.9161 2.00000 226 -1.9148 2.00000 227 -1.9132 2.00000 228 -1.9121 2.00000 229 -1.6651 2.00000 230 -1.6556 2.00000 231 -1.6494 2.00000 232 -1.6408 2.00000 233 -1.6389 2.00000 234 -1.6051 2.00000 235 -1.5516 2.00000 236 -1.5378 2.00000 237 -1.4486 2.00000 238 -1.4266 2.00000 239 -1.4015 2.00000 240 -1.3415 2.00000 241 -1.3236 2.00000 242 -1.2980 2.00000 243 -1.2976 2.00000 244 -1.2870 2.00000 245 -1.2690 2.00000 246 -1.2426 2.00000 247 -1.2106 2.00000 248 -1.1974 2.00000 249 -1.1880 2.00000 250 -1.1572 2.00000 251 -1.1295 2.00000 252 -1.1146 2.00000 253 -1.1053 2.00000 254 -1.0850 2.00000 255 -1.0793 2.00000 256 -1.0613 2.00000 257 -1.0547 2.00000 258 -1.0473 2.00000 259 -1.0412 2.00000 260 -1.0111 2.00000 261 -1.0053 2.00000 262 -0.9979 2.00000 263 -0.9772 2.00000 264 -0.9654 2.00000 265 -0.9622 2.00000 266 -0.9583 2.00000 267 -0.9106 2.00000 268 -0.8964 2.00000 269 -0.8899 2.00000 270 -0.8572 2.00000 271 -0.8439 2.00000 272 -0.8088 2.00000 273 -0.7991 2.00000 274 -0.7964 2.00000 275 -0.7339 2.00000 276 -0.7017 2.00000 277 -0.6988 2.00000 278 -0.6900 2.00000 279 -0.4936 2.00000 280 -0.4720 2.00000 281 5.0523 0.00000 282 5.2609 0.00000 283 6.0213 0.00000 284 6.0455 0.00000 285 6.1316 0.00000 286 6.2548 0.00000 287 6.4088 0.00000 288 6.5917 0.00000 289 6.5949 0.00000 290 6.6594 0.00000 291 6.8502 0.00000 292 6.8616 0.00000 293 6.8966 0.00000 294 6.9896 0.00000 295 7.1055 0.00000 296 7.1420 0.00000 297 7.1904 0.00000 298 7.1931 0.00000 299 7.2174 0.00000 300 7.3868 0.00000 301 7.4204 0.00000 302 7.4630 0.00000 303 7.5332 0.00000 304 7.5799 0.00000 305 7.6203 0.00000 306 7.6294 0.00000 307 7.6776 0.00000 308 7.7240 0.00000 309 7.7640 0.00000 310 7.8453 0.00000 311 7.8542 0.00000 312 7.8769 0.00000 313 7.8784 0.00000 314 7.8999 0.00000 315 7.9165 0.00000 316 7.9834 0.00000 317 8.0330 0.00000 318 8.0783 0.00000 319 8.0788 0.00000 320 8.1131 0.00000 321 8.1686 0.00000 322 8.1862 0.00000 323 8.2306 0.00000 324 8.2322 0.00000 325 8.3148 0.00000 326 8.3175 0.00000 327 8.3556 0.00000 328 8.3885 0.00000 329 8.3921 0.00000 330 8.4070 0.00000 331 8.4149 0.00000 332 8.5311 0.00000 333 8.5704 0.00000 334 8.5883 0.00000 335 8.6006 0.00000 336 8.6305 0.00000 337 8.6337 0.00000 338 8.6944 0.00000 339 8.6988 0.00000 340 8.7061 0.00000 341 8.7188 0.00000 342 8.7717 0.00000 343 8.7718 0.00000 344 8.7835 0.00000 345 8.8887 0.00000 346 8.8928 0.00000 347 8.9056 0.00000 348 8.9168 0.00000 349 8.9472 0.00000 350 8.9621 0.00000 351 9.0400 0.00000 352 9.0432 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2098 2.00000 2 -28.2098 2.00000 3 -27.8676 2.00000 4 -27.8676 2.00000 5 -27.7694 2.00000 6 -27.7694 2.00000 7 -27.7632 2.00000 8 -27.7632 2.00000 9 -23.5517 2.00000 10 -23.5441 2.00000 11 -23.4884 2.00000 12 -23.4837 2.00000 13 -23.2617 2.00000 14 -23.2551 2.00000 15 -23.2001 2.00000 16 -23.1964 2.00000 17 -20.0623 2.00000 18 -20.0269 2.00000 19 -20.0094 2.00000 20 -19.9563 2.00000 21 -19.9065 2.00000 22 -19.8957 2.00000 23 -19.8852 2.00000 24 -19.8836 2.00000 25 -19.7988 2.00000 26 -19.7925 2.00000 27 -19.7887 2.00000 28 -19.7879 2.00000 29 -19.6993 2.00000 30 -19.6991 2.00000 31 -19.6876 2.00000 32 -19.6831 2.00000 33 -19.6617 2.00000 34 -19.6465 2.00000 35 -19.6433 2.00000 36 -19.6284 2.00000 37 -19.3996 2.00000 38 -19.3678 2.00000 39 -19.3540 2.00000 40 -19.3491 2.00000 41 -19.3218 2.00000 42 -19.3124 2.00000 43 -19.3020 2.00000 44 -19.3014 2.00000 45 -19.2803 2.00000 46 -19.2691 2.00000 47 -19.2220 2.00000 48 -19.2011 2.00000 49 -19.1841 2.00000 50 -19.1551 2.00000 51 -19.1060 2.00000 52 -19.0848 2.00000 53 -19.0776 2.00000 54 -19.0703 2.00000 55 -19.0182 2.00000 56 -19.0166 2.00000 57 -19.0146 2.00000 58 -19.0012 2.00000 59 -18.9685 2.00000 60 -18.9482 2.00000 61 -18.9119 2.00000 62 -18.8883 2.00000 63 -13.5207 2.00000 64 -13.5205 2.00000 65 -12.9766 2.00000 66 -12.9762 2.00000 67 -12.9050 2.00000 68 -12.9046 2.00000 69 -12.8380 2.00000 70 -12.8378 2.00000 71 -11.7144 2.00000 72 -11.7140 2.00000 73 -11.7103 2.00000 74 -11.7097 2.00000 75 -11.6864 2.00000 76 -11.6862 2.00000 77 -11.3999 2.00000 78 -11.3999 2.00000 79 -11.3725 2.00000 80 -11.3722 2.00000 81 -11.3617 2.00000 82 -11.3614 2.00000 83 -11.3424 2.00000 84 -11.3423 2.00000 85 -11.3121 2.00000 86 -11.3120 2.00000 87 -11.2834 2.00000 88 -11.2833 2.00000 89 -11.2567 2.00000 90 -11.2565 2.00000 91 -11.2547 2.00000 92 -11.2545 2.00000 93 -11.2421 2.00000 94 -11.2420 2.00000 95 -9.5517 2.00000 96 -9.3626 2.00000 97 -9.3469 2.00000 98 -9.2741 2.00000 99 -9.1742 2.00000 100 -9.0888 2.00000 101 -9.0650 2.00000 102 -8.8990 2.00000 103 -8.0575 2.00000 104 -8.0269 2.00000 105 -7.9780 2.00000 106 -7.8457 2.00000 107 -7.8370 2.00000 108 -7.7852 2.00000 109 -7.7549 2.00000 110 -7.7277 2.00000 111 -7.7207 2.00000 112 -7.6972 2.00000 113 -7.6263 2.00000 114 -7.5905 2.00000 115 -7.5733 2.00000 116 -7.5401 2.00000 117 -7.5230 2.00000 118 -7.5040 2.00000 119 -7.4580 2.00000 120 -7.4344 2.00000 121 -7.4095 2.00000 122 -7.3167 2.00000 123 -7.3123 2.00000 124 -7.2324 2.00000 125 -7.1950 2.00000 126 -7.0825 2.00000 127 -7.0234 2.00000 128 -7.0087 2.00000 129 -6.8801 2.00000 130 -6.8566 2.00000 131 -6.8201 2.00000 132 -6.7857 2.00000 133 -6.7037 2.00000 134 -6.6829 2.00000 135 -6.6747 2.00000 136 -6.6682 2.00000 137 -6.5072 2.00000 138 -6.4763 2.00000 139 -6.4532 2.00000 140 -6.4499 2.00000 141 -6.4146 2.00000 142 -6.3028 2.00000 143 -6.2899 2.00000 144 -6.2855 2.00000 145 -6.0887 2.00000 146 -6.0763 2.00000 147 -5.8799 2.00000 148 -5.8629 2.00000 149 -5.4755 2.00000 150 -5.4410 2.00000 151 -5.3009 2.00000 152 -5.2918 2.00000 153 -5.0816 2.00000 154 -5.0767 2.00000 155 -5.0146 2.00000 156 -4.9756 2.00000 157 -4.8785 2.00000 158 -4.8639 2.00000 159 -4.6686 2.00000 160 -4.6533 2.00000 161 -4.6433 2.00000 162 -4.6223 2.00000 163 -4.5562 2.00000 164 -4.5472 2.00000 165 -4.4593 2.00000 166 -4.4291 2.00000 167 -4.3896 2.00000 168 -4.3540 2.00000 169 -3.9189 2.00000 170 -3.9166 2.00000 171 -3.8511 2.00000 172 -3.7335 2.00000 173 -3.7322 2.00000 174 -3.7165 2.00000 175 -3.6218 2.00000 176 -3.5782 2.00000 177 -3.5160 2.00000 178 -3.4783 2.00000 179 -3.4681 2.00000 180 -3.4625 2.00000 181 -3.4555 2.00000 182 -3.3617 2.00000 183 -3.3486 2.00000 184 -3.3485 2.00000 185 -3.3201 2.00000 186 -3.2935 2.00000 187 -3.2907 2.00000 188 -3.2579 2.00000 189 -3.2382 2.00000 190 -3.2170 2.00000 191 -3.1990 2.00000 192 -3.1741 2.00000 193 -3.1560 2.00000 194 -3.0692 2.00000 195 -3.0690 2.00000 196 -3.0578 2.00000 197 -3.0044 2.00000 198 -2.9884 2.00000 199 -2.9298 2.00000 200 -2.9236 2.00000 201 -2.8684 2.00000 202 -2.8645 2.00000 203 -2.7898 2.00000 204 -2.7734 2.00000 205 -2.7530 2.00000 206 -2.7283 2.00000 207 -2.6931 2.00000 208 -2.6833 2.00000 209 -2.5352 2.00000 210 -2.5066 2.00000 211 -2.4234 2.00000 212 -2.3993 2.00000 213 -2.3670 2.00000 214 -2.3607 2.00000 215 -2.3372 2.00000 216 -2.3068 2.00000 217 -2.2880 2.00000 218 -2.1726 2.00000 219 -2.1657 2.00000 220 -2.0970 2.00000 221 -2.0893 2.00000 222 -2.0736 2.00000 223 -2.0290 2.00000 224 -1.9412 2.00000 225 -1.9309 2.00000 226 -1.9241 2.00000 227 -1.9193 2.00000 228 -1.9031 2.00000 229 -1.6709 2.00000 230 -1.6522 2.00000 231 -1.6463 2.00000 232 -1.6417 2.00000 233 -1.6211 2.00000 234 -1.6044 2.00000 235 -1.5569 2.00000 236 -1.5260 2.00000 237 -1.4590 2.00000 238 -1.4238 2.00000 239 -1.4014 2.00000 240 -1.3432 2.00000 241 -1.3246 2.00000 242 -1.3026 2.00000 243 -1.2960 2.00000 244 -1.2852 2.00000 245 -1.2627 2.00000 246 -1.2445 2.00000 247 -1.2351 2.00000 248 -1.1923 2.00000 249 -1.1674 2.00000 250 -1.1457 2.00000 251 -1.1433 2.00000 252 -1.1302 2.00000 253 -1.1138 2.00000 254 -1.1098 2.00000 255 -1.0961 2.00000 256 -1.0566 2.00000 257 -1.0464 2.00000 258 -1.0243 2.00000 259 -1.0132 2.00000 260 -1.0106 2.00000 261 -0.9818 2.00000 262 -0.9789 2.00000 263 -0.9673 2.00000 264 -0.9616 2.00000 265 -0.9567 2.00000 266 -0.9463 2.00000 267 -0.9435 2.00000 268 -0.9227 2.00000 269 -0.8764 2.00000 270 -0.8655 2.00000 271 -0.8365 2.00000 272 -0.8361 2.00000 273 -0.7982 2.00000 274 -0.7950 2.00000 275 -0.7620 2.00000 276 -0.7108 2.00000 277 -0.6949 2.00000 278 -0.6488 2.00000 279 -0.4949 2.00000 280 -0.4862 2.00000 281 5.2283 0.00000 282 5.5166 0.00000 283 5.5867 0.00000 284 5.6662 0.00000 285 6.1921 0.00000 286 6.2513 0.00000 287 6.4257 0.00000 288 6.5811 0.00000 289 6.5890 0.00000 290 6.7106 0.00000 291 6.8884 0.00000 292 6.9062 0.00000 293 7.0204 0.00000 294 7.1266 0.00000 295 7.1549 0.00000 296 7.1669 0.00000 297 7.1962 0.00000 298 7.2862 0.00000 299 7.3205 0.00000 300 7.3443 0.00000 301 7.4284 0.00000 302 7.4616 0.00000 303 7.4643 0.00000 304 7.6085 0.00000 305 7.6338 0.00000 306 7.6348 0.00000 307 7.7057 0.00000 308 7.7153 0.00000 309 7.7229 0.00000 310 7.7554 0.00000 311 7.8262 0.00000 312 7.8653 0.00000 313 7.8719 0.00000 314 7.9038 0.00000 315 7.9546 0.00000 316 7.9857 0.00000 317 8.0019 0.00000 318 8.0146 0.00000 319 8.0697 0.00000 320 8.0951 0.00000 321 8.1541 0.00000 322 8.2072 0.00000 323 8.2418 0.00000 324 8.2479 0.00000 325 8.2694 0.00000 326 8.3062 0.00000 327 8.3222 0.00000 328 8.3472 0.00000 329 8.3876 0.00000 330 8.4098 0.00000 331 8.4496 0.00000 332 8.4514 0.00000 333 8.4625 0.00000 334 8.5434 0.00000 335 8.5778 0.00000 336 8.6116 0.00000 337 8.6303 0.00000 338 8.6500 0.00000 339 8.6669 0.00000 340 8.7314 0.00000 341 8.7481 0.00000 342 8.7929 0.00000 343 8.8410 0.00000 344 8.8712 0.00000 345 8.8868 0.00000 346 8.9098 0.00000 347 8.9477 0.00000 348 8.9621 0.00000 349 8.9813 0.00000 350 9.0166 0.00000 351 9.0293 0.00000 352 9.0638 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2098 2.00000 2 -28.2098 2.00000 3 -27.8676 2.00000 4 -27.8676 2.00000 5 -27.7694 2.00000 6 -27.7694 2.00000 7 -27.7633 2.00000 8 -27.7632 2.00000 9 -23.5509 2.00000 10 -23.5449 2.00000 11 -23.4892 2.00000 12 -23.4829 2.00000 13 -23.2621 2.00000 14 -23.2547 2.00000 15 -23.1996 2.00000 16 -23.1969 2.00000 17 -20.0625 2.00000 18 -20.0272 2.00000 19 -20.0092 2.00000 20 -19.9547 2.00000 21 -19.9032 2.00000 22 -19.8967 2.00000 23 -19.8901 2.00000 24 -19.8835 2.00000 25 -19.7940 2.00000 26 -19.7922 2.00000 27 -19.7917 2.00000 28 -19.7889 2.00000 29 -19.7006 2.00000 30 -19.6986 2.00000 31 -19.6892 2.00000 32 -19.6808 2.00000 33 -19.6606 2.00000 34 -19.6494 2.00000 35 -19.6437 2.00000 36 -19.6263 2.00000 37 -19.3967 2.00000 38 -19.3695 2.00000 39 -19.3542 2.00000 40 -19.3506 2.00000 41 -19.3268 2.00000 42 -19.3079 2.00000 43 -19.3044 2.00000 44 -19.2991 2.00000 45 -19.2802 2.00000 46 -19.2686 2.00000 47 -19.2273 2.00000 48 -19.1927 2.00000 49 -19.1817 2.00000 50 -19.1585 2.00000 51 -19.1072 2.00000 52 -19.0850 2.00000 53 -19.0782 2.00000 54 -19.0699 2.00000 55 -19.0185 2.00000 56 -19.0180 2.00000 57 -19.0134 2.00000 58 -19.0004 2.00000 59 -18.9685 2.00000 60 -18.9481 2.00000 61 -18.9119 2.00000 62 -18.8885 2.00000 63 -13.5211 2.00000 64 -13.5202 2.00000 65 -12.9787 2.00000 66 -12.9739 2.00000 67 -12.9058 2.00000 68 -12.9037 2.00000 69 -12.8405 2.00000 70 -12.8354 2.00000 71 -11.7143 2.00000 72 -11.7141 2.00000 73 -11.7115 2.00000 74 -11.7086 2.00000 75 -11.6864 2.00000 76 -11.6861 2.00000 77 -11.4015 2.00000 78 -11.3980 2.00000 79 -11.3728 2.00000 80 -11.3696 2.00000 81 -11.3643 2.00000 82 -11.3623 2.00000 83 -11.3455 2.00000 84 -11.3381 2.00000 85 -11.3138 2.00000 86 -11.3111 2.00000 87 -11.2860 2.00000 88 -11.2809 2.00000 89 -11.2581 2.00000 90 -11.2557 2.00000 91 -11.2548 2.00000 92 -11.2536 2.00000 93 -11.2433 2.00000 94 -11.2409 2.00000 95 -9.5514 2.00000 96 -9.3619 2.00000 97 -9.3459 2.00000 98 -9.2664 2.00000 99 -9.1784 2.00000 100 -9.0921 2.00000 101 -9.0717 2.00000 102 -8.8942 2.00000 103 -8.0585 2.00000 104 -8.0256 2.00000 105 -7.9801 2.00000 106 -7.8559 2.00000 107 -7.8218 2.00000 108 -7.7813 2.00000 109 -7.7585 2.00000 110 -7.7570 2.00000 111 -7.7178 2.00000 112 -7.6566 2.00000 113 -7.6272 2.00000 114 -7.6085 2.00000 115 -7.5847 2.00000 116 -7.5533 2.00000 117 -7.4987 2.00000 118 -7.4769 2.00000 119 -7.4610 2.00000 120 -7.4334 2.00000 121 -7.4155 2.00000 122 -7.3401 2.00000 123 -7.3073 2.00000 124 -7.2466 2.00000 125 -7.1829 2.00000 126 -7.0747 2.00000 127 -7.0206 2.00000 128 -6.9978 2.00000 129 -6.8843 2.00000 130 -6.8784 2.00000 131 -6.8141 2.00000 132 -6.7470 2.00000 133 -6.7400 2.00000 134 -6.7399 2.00000 135 -6.6655 2.00000 136 -6.6340 2.00000 137 -6.4845 2.00000 138 -6.4740 2.00000 139 -6.4587 2.00000 140 -6.4515 2.00000 141 -6.4136 2.00000 142 -6.3119 2.00000 143 -6.3020 2.00000 144 -6.2686 2.00000 145 -6.1017 2.00000 146 -6.0601 2.00000 147 -5.8746 2.00000 148 -5.8733 2.00000 149 -5.4929 2.00000 150 -5.3844 2.00000 151 -5.3358 2.00000 152 -5.2886 2.00000 153 -5.0989 2.00000 154 -5.0663 2.00000 155 -5.0181 2.00000 156 -4.9680 2.00000 157 -4.9392 2.00000 158 -4.7971 2.00000 159 -4.6682 2.00000 160 -4.6472 2.00000 161 -4.6414 2.00000 162 -4.6285 2.00000 163 -4.5909 2.00000 164 -4.5332 2.00000 165 -4.4530 2.00000 166 -4.4371 2.00000 167 -4.3859 2.00000 168 -4.3597 2.00000 169 -3.9198 2.00000 170 -3.9088 2.00000 171 -3.8669 2.00000 172 -3.7517 2.00000 173 -3.7271 2.00000 174 -3.6885 2.00000 175 -3.6072 2.00000 176 -3.5652 2.00000 177 -3.5052 2.00000 178 -3.4996 2.00000 179 -3.4788 2.00000 180 -3.4699 2.00000 181 -3.4322 2.00000 182 -3.3950 2.00000 183 -3.3648 2.00000 184 -3.3296 2.00000 185 -3.2875 2.00000 186 -3.2864 2.00000 187 -3.2849 2.00000 188 -3.2516 2.00000 189 -3.2382 2.00000 190 -3.2182 2.00000 191 -3.2149 2.00000 192 -3.1702 2.00000 193 -3.1552 2.00000 194 -3.0883 2.00000 195 -3.0875 2.00000 196 -3.0688 2.00000 197 -3.0021 2.00000 198 -2.9650 2.00000 199 -2.9432 2.00000 200 -2.9104 2.00000 201 -2.8610 2.00000 202 -2.8552 2.00000 203 -2.8007 2.00000 204 -2.7778 2.00000 205 -2.7517 2.00000 206 -2.7101 2.00000 207 -2.6895 2.00000 208 -2.6771 2.00000 209 -2.5709 2.00000 210 -2.4890 2.00000 211 -2.4192 2.00000 212 -2.3998 2.00000 213 -2.3775 2.00000 214 -2.3469 2.00000 215 -2.3322 2.00000 216 -2.3156 2.00000 217 -2.2878 2.00000 218 -2.1756 2.00000 219 -2.1426 2.00000 220 -2.1142 2.00000 221 -2.0919 2.00000 222 -2.0866 2.00000 223 -2.0310 2.00000 224 -1.9571 2.00000 225 -1.9268 2.00000 226 -1.9222 2.00000 227 -1.9161 2.00000 228 -1.9124 2.00000 229 -1.6677 2.00000 230 -1.6567 2.00000 231 -1.6443 2.00000 232 -1.6383 2.00000 233 -1.6085 2.00000 234 -1.6047 2.00000 235 -1.5474 2.00000 236 -1.5245 2.00000 237 -1.4463 2.00000 238 -1.4287 2.00000 239 -1.3962 2.00000 240 -1.3769 2.00000 241 -1.3297 2.00000 242 -1.3143 2.00000 243 -1.3031 2.00000 244 -1.2980 2.00000 245 -1.2789 2.00000 246 -1.2624 2.00000 247 -1.1995 2.00000 248 -1.1976 2.00000 249 -1.1547 2.00000 250 -1.1481 2.00000 251 -1.1331 2.00000 252 -1.1306 2.00000 253 -1.0981 2.00000 254 -1.0717 2.00000 255 -1.0659 2.00000 256 -1.0542 2.00000 257 -1.0505 2.00000 258 -1.0408 2.00000 259 -1.0398 2.00000 260 -1.0163 2.00000 261 -0.9925 2.00000 262 -0.9906 2.00000 263 -0.9737 2.00000 264 -0.9641 2.00000 265 -0.9612 2.00000 266 -0.9381 2.00000 267 -0.9157 2.00000 268 -0.9052 2.00000 269 -0.8801 2.00000 270 -0.8671 2.00000 271 -0.8424 2.00000 272 -0.8352 2.00000 273 -0.8002 2.00000 274 -0.7933 2.00000 275 -0.7787 2.00000 276 -0.7211 2.00000 277 -0.6882 2.00000 278 -0.6532 2.00000 279 -0.4866 2.00000 280 -0.4850 2.00000 281 5.3208 0.00000 282 5.5258 0.00000 283 5.7479 0.00000 284 5.7836 0.00000 285 5.8584 0.00000 286 5.9906 0.00000 287 6.1891 0.00000 288 6.4849 0.00000 289 6.8013 0.00000 290 6.8183 0.00000 291 6.9601 0.00000 292 7.0486 0.00000 293 7.0735 0.00000 294 7.1529 0.00000 295 7.1596 0.00000 296 7.1952 0.00000 297 7.2133 0.00000 298 7.2551 0.00000 299 7.2975 0.00000 300 7.4017 0.00000 301 7.4315 0.00000 302 7.5188 0.00000 303 7.5770 0.00000 304 7.5787 0.00000 305 7.5995 0.00000 306 7.6639 0.00000 307 7.6939 0.00000 308 7.7175 0.00000 309 7.7189 0.00000 310 7.8185 0.00000 311 7.8383 0.00000 312 7.8407 0.00000 313 7.8616 0.00000 314 7.9301 0.00000 315 7.9321 0.00000 316 7.9601 0.00000 317 8.0100 0.00000 318 8.0454 0.00000 319 8.0466 0.00000 320 8.0840 0.00000 321 8.0948 0.00000 322 8.1468 0.00000 323 8.1732 0.00000 324 8.2235 0.00000 325 8.2417 0.00000 326 8.2754 0.00000 327 8.2772 0.00000 328 8.3436 0.00000 329 8.3852 0.00000 330 8.4234 0.00000 331 8.4376 0.00000 332 8.4626 0.00000 333 8.5117 0.00000 334 8.5616 0.00000 335 8.5754 0.00000 336 8.6037 0.00000 337 8.6356 0.00000 338 8.6455 0.00000 339 8.6852 0.00000 340 8.6930 0.00000 341 8.7389 0.00000 342 8.7390 0.00000 343 8.7544 0.00000 344 8.8652 0.00000 345 8.8657 0.00000 346 8.9541 0.00000 347 8.9821 0.00000 348 8.9893 0.00000 349 9.0362 0.00000 350 9.0369 0.00000 351 9.0805 0.00000 352 9.0907 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 -14.711 0.100 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.100 -2.126 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.785 0.000 -0.000 -16.537 0.000 -0.000 -0.000 -0.001 0.000 -16.788 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.786 -0.000 0.000 -16.539 -0.000 -0.000 -16.537 0.000 -0.000 -16.286 0.000 -0.000 -0.000 -0.001 0.000 -16.540 0.000 0.000 -16.288 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.287 -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 -0.001 -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 -0.011 -0.024 0.000 0.012 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.068 0.017 -0.000 -0.060 -0.004 -0.000 -0.000 -0.001 -0.002 0.001 -0.000 0.000 3.235 0.000 0.000 -1.230 -0.000 -0.000 0.032 0.005 0.000 0.000 0.000 -0.011 0.068 0.000 3.068 -0.037 -0.000 -1.095 0.039 0.000 -0.000 0.029 -0.013 -0.005 -0.024 0.017 0.000 -0.037 3.220 -0.000 0.039 -1.228 0.000 0.000 -0.018 -0.010 -0.008 0.000 -0.000 -1.230 -0.000 -0.000 1.237 0.000 0.000 -0.025 -0.005 -0.000 -0.000 -0.000 0.012 -0.060 -0.000 -1.095 0.039 0.000 1.132 -0.040 -0.000 0.000 -0.024 0.013 0.004 0.024 -0.004 -0.000 0.039 -1.228 0.000 -0.040 1.247 -0.000 -0.000 0.014 0.009 0.009 -0.000 -0.000 0.032 0.000 0.000 -0.025 -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 0.029 -0.018 -0.000 -0.024 0.014 -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 -0.008 -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: 2926478 Edisp (eV): -12.38810 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.90736 1133.90736 1133.90736 Ewald -5211.93176 -8249.45904 -7148.56742 -0.00006 0.00007 384.92424 Hartree 6000.37302 3968.37204 4402.24901 0.00002 -0.00001 268.10224 E(xc) -2508.73567 -2513.52754 -2509.69308 0.00005 0.00000 1.14898 Local -9050.67842 -4203.44999 -5513.82694 0.00054 -0.00003 -635.54680 n-local -683.98759 -693.70385 -683.43059 0.00412 -0.00315 -2.39457 augment 156.92079 170.80751 155.40660 -0.00042 -0.00003 -0.37085 Kinetic 10178.38051 10402.08233 10177.05672 0.06690 -0.00074 -16.54468 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97048 -14.97101 -13.71505 -0.00000 0.00000 0.43085 ------------------------------------------------------------------------------------- Total 0.27776 0.05781 -0.61340 0.00000 0.00000 -0.25060 in kB 0.29223 0.06083 -0.64537 0.00000 0.00000 -0.26366 external pressure = -0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1522.82 direct lattice vectors reciprocal lattice vectors 19.897199542 -0.000000000 -0.219504758 0.050311943 -0.062469560 0.004859906 9.948599771 8.003898276 -0.109752374 -0.000000000 0.124939119 -0.000000000 -0.924642508 0.000000000 9.572317696 0.001153713 -0.000000000 0.104579351 length of vectors 19.898410287 12.769066943 9.616872144 0.080357677 0.124939119 0.104585715 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.429E-05 0.539E+02 0.126E+03 -.216E-05 -.543E+02 0.554E+00 0.200E-13 0.340E+00 -.337E-02 -.140E-08 0.435E-03 0.127E+03 -.429E-05 -.539E+02 -.126E+03 0.216E-05 0.543E+02 -.554E+00 -.200E-13 -.340E+00 0.337E-02 0.140E-08 -.435E-03 -.141E+03 0.413E-06 0.634E+02 0.140E+03 0.224E-05 -.635E+02 0.532E+00 0.813E-14 0.137E+00 0.192E-02 -.154E-07 0.353E-02 0.141E+03 -.413E-06 -.634E+02 -.140E+03 -.224E-05 0.635E+02 -.532E+00 -.813E-14 -.137E+00 -.192E-02 0.154E-07 -.353E-02 -.351E+02 -.737E+02 -.636E+02 0.345E+02 0.732E+02 0.642E+02 0.508E+00 0.523E+00 -.401E+00 -.472E-03 0.381E-03 0.135E-03 0.351E+02 -.737E+02 0.636E+02 -.345E+02 0.732E+02 -.642E+02 -.508E+00 0.523E+00 0.401E+00 0.472E-03 0.381E-03 -.135E-03 0.351E+02 0.737E+02 0.636E+02 -.345E+02 -.732E+02 -.642E+02 -.508E+00 -.523E+00 0.401E+00 0.472E-03 -.381E-03 -.135E-03 -.351E+02 0.737E+02 -.636E+02 0.345E+02 -.732E+02 0.642E+02 0.508E+00 -.523E+00 -.401E+00 -.472E-03 -.381E-03 0.135E-03 -.886E-11 -.105E-12 -.743E-12 -.154E-13 -.356E-13 0.433E-14 0.207E-24 0.135E-25 0.000E+00 0.113E-13 -.609E-12 -.262E-12 -.739E-14 -.145E-13 -.244E-14 0.225E-13 0.105E-13 0.632E-14 -.414E-24 -.488E-24 0.000E+00 0.814E-12 0.825E-12 0.334E-12 -.649E-14 0.820E-14 -.176E-13 -.269E-13 -.312E-13 -.182E-13 -.517E-25 -.158E-24 0.000E+00 -.758E-12 -.780E-12 0.604E-12 0.259E-11 0.962E-12 -.198E-11 0.400E-13 0.127E-13 0.105E-13 0.827E-24 -.196E-24 0.000E+00 0.328E-12 0.874E-12 -.574E-12 -.497E+00 0.260E+00 0.140E+01 0.499E+00 -.106E+00 -.171E+01 -.282E-02 -.151E+00 0.303E+00 -.995E-04 0.362E-03 0.242E-03 0.497E+00 0.260E+00 -.140E+01 -.499E+00 -.106E+00 0.171E+01 0.282E-02 -.151E+00 -.303E+00 0.995E-04 0.362E-03 -.242E-03 0.497E+00 -.260E+00 -.140E+01 -.499E+00 0.106E+00 0.171E+01 0.282E-02 0.151E+00 -.303E+00 0.995E-04 -.362E-03 -.242E-03 -.497E+00 -.260E+00 0.140E+01 0.499E+00 0.106E+00 -.171E+01 -.282E-02 0.151E+00 0.303E+00 -.995E-04 -.362E-03 0.242E-03 -.524E+02 0.524E+01 -.635E+01 0.515E+02 -.716E+01 0.683E+01 0.937E+00 0.195E+01 -.517E+00 -.251E-03 0.914E-04 0.688E-03 0.524E+02 0.524E+01 0.635E+01 -.515E+02 -.716E+01 -.683E+01 -.937E+00 0.195E+01 0.517E+00 0.251E-03 0.914E-04 -.688E-03 0.524E+02 -.524E+01 0.635E+01 -.515E+02 0.716E+01 -.683E+01 -.937E+00 -.195E+01 0.517E+00 0.251E-03 -.914E-04 -.688E-03 -.524E+02 -.524E+01 -.635E+01 0.515E+02 0.716E+01 0.683E+01 0.937E+00 -.195E+01 -.517E+00 -.251E-03 -.914E-04 0.688E-03 0.521E+02 -.495E+01 0.112E+02 -.548E+02 0.653E+01 -.112E+02 0.259E+01 -.154E+01 0.101E-01 -.103E-02 -.493E-03 -.265E-03 -.521E+02 -.495E+01 -.112E+02 0.548E+02 0.653E+01 0.112E+02 -.259E+01 -.154E+01 -.101E-01 0.103E-02 -.493E-03 0.265E-03 -.521E+02 0.495E+01 -.112E+02 0.548E+02 -.653E+01 0.112E+02 -.259E+01 0.154E+01 -.101E-01 0.103E-02 0.493E-03 0.265E-03 0.521E+02 0.495E+01 0.112E+02 -.548E+02 -.653E+01 -.112E+02 0.259E+01 0.154E+01 0.101E-01 -.103E-02 0.493E-03 -.265E-03 0.863E+01 -.119E-05 -.546E+02 -.899E+01 -.657E-06 0.549E+02 0.360E+00 -.137E-13 -.235E+00 0.997E-04 -.353E-08 0.998E-03 -.863E+01 0.119E-05 0.546E+02 0.899E+01 0.657E-06 -.549E+02 -.360E+00 0.137E-13 0.235E+00 -.997E-04 0.353E-08 -.998E-03 0.352E+02 -.519E-06 0.718E+02 -.358E+02 0.257E-05 -.722E+02 0.625E+00 0.273E-13 0.464E+00 0.104E-02 -.630E-08 0.332E-02 -.352E+02 0.519E-06 -.718E+02 0.358E+02 -.257E-05 0.722E+02 -.625E+00 -.273E-13 -.464E+00 -.104E-02 0.630E-08 -.332E-02 0.207E+02 -.815E+02 0.311E+02 -.209E+02 0.817E+02 -.315E+02 0.248E+00 -.138E+00 0.394E+00 -.117E-02 0.548E-03 -.799E-03 -.207E+02 -.815E+02 -.311E+02 0.209E+02 0.817E+02 0.315E+02 -.248E+00 -.138E+00 -.394E+00 0.117E-02 0.548E-03 0.799E-03 -.207E+02 0.815E+02 -.311E+02 0.209E+02 -.817E+02 0.315E+02 -.248E+00 0.138E+00 -.394E+00 0.117E-02 -.548E-03 0.799E-03 0.207E+02 0.815E+02 0.311E+02 -.209E+02 -.817E+02 -.315E+02 0.248E+00 0.138E+00 0.394E+00 -.117E-02 -.548E-03 -.799E-03 0.230E+02 -.228E+03 0.100E+03 -.328E+02 0.264E+03 -.120E+03 0.991E+01 -.354E+02 0.201E+02 0.585E-03 0.114E-02 -.426E-03 -.230E+02 -.228E+03 -.100E+03 0.328E+02 0.264E+03 0.120E+03 -.991E+01 -.354E+02 -.201E+02 -.585E-03 0.114E-02 0.426E-03 -.230E+02 0.228E+03 -.100E+03 0.328E+02 -.264E+03 0.120E+03 -.991E+01 0.354E+02 -.201E+02 -.585E-03 -.114E-02 0.426E-03 0.230E+02 0.228E+03 0.100E+03 -.328E+02 -.264E+03 -.120E+03 0.991E+01 0.354E+02 0.201E+02 0.585E-03 -.114E-02 -.426E-03 0.114E+02 0.234E+03 0.111E+03 -.199E+02 -.270E+03 -.133E+03 0.854E+01 0.361E+02 0.223E+02 -.104E-02 -.235E-03 0.102E-02 -.114E+02 0.234E+03 -.111E+03 0.199E+02 -.270E+03 0.133E+03 -.854E+01 0.361E+02 -.223E+02 0.104E-02 -.235E-03 -.102E-02 -.114E+02 -.234E+03 -.111E+03 0.199E+02 0.270E+03 0.133E+03 -.854E+01 -.361E+02 -.223E+02 0.104E-02 0.235E-03 -.102E-02 0.114E+02 -.234E+03 0.111E+03 -.199E+02 0.270E+03 -.133E+03 0.854E+01 -.361E+02 0.223E+02 -.104E-02 0.235E-03 0.102E-02 0.368E+02 0.149E+02 -.234E+03 -.510E+02 -.167E+02 0.275E+03 0.143E+02 0.181E+01 -.410E+02 0.432E-03 0.504E-03 0.240E-03 -.368E+02 0.149E+02 0.234E+03 0.510E+02 -.167E+02 -.275E+03 -.143E+02 0.181E+01 0.410E+02 -.432E-03 0.504E-03 -.240E-03 -.368E+02 -.149E+02 0.234E+03 0.510E+02 0.167E+02 -.275E+03 -.143E+02 -.181E+01 0.410E+02 -.432E-03 -.504E-03 -.240E-03 0.368E+02 -.149E+02 -.234E+03 -.510E+02 0.167E+02 0.275E+03 0.143E+02 -.181E+01 -.410E+02 0.432E-03 -.504E-03 0.240E-03 -.115E+02 -.202E+03 0.996E+02 0.323E+01 0.236E+03 -.116E+03 0.827E+01 -.340E+02 0.165E+02 -.144E-02 0.201E-02 0.127E-03 0.115E+02 -.202E+03 -.996E+02 -.323E+01 0.236E+03 0.116E+03 -.827E+01 -.340E+02 -.165E+02 0.144E-02 0.201E-02 -.127E-03 0.115E+02 0.202E+03 -.996E+02 -.323E+01 -.236E+03 0.116E+03 -.827E+01 0.340E+02 -.165E+02 0.144E-02 -.201E-02 -.127E-03 -.115E+02 0.202E+03 0.996E+02 0.323E+01 -.236E+03 -.116E+03 0.827E+01 0.340E+02 0.165E+02 -.144E-02 -.201E-02 0.127E-03 0.688E+01 0.194E+03 0.104E+03 -.173E+02 -.226E+03 -.120E+03 0.105E+02 0.321E+02 0.161E+02 0.116E-02 0.789E-04 0.207E-02 -.688E+01 0.194E+03 -.104E+03 0.173E+02 -.226E+03 0.120E+03 -.105E+02 0.321E+02 -.161E+02 -.116E-02 0.789E-04 -.207E-02 -.688E+01 -.194E+03 -.104E+03 0.173E+02 0.226E+03 0.120E+03 -.105E+02 -.321E+02 -.161E+02 -.116E-02 -.789E-04 -.207E-02 0.688E+01 -.194E+03 0.104E+03 -.173E+02 0.226E+03 -.120E+03 0.105E+02 -.321E+02 0.161E+02 0.116E-02 -.789E-04 0.207E-02 0.248E+02 -.144E+02 -.223E+03 -.374E+02 0.160E+02 0.262E+03 0.126E+02 -.168E+01 -.390E+02 0.110E-02 -.613E-03 0.887E-03 -.248E+02 -.144E+02 0.223E+03 0.374E+02 0.160E+02 -.262E+03 -.126E+02 -.168E+01 0.390E+02 -.110E-02 -.613E-03 -.887E-03 -.248E+02 0.144E+02 0.223E+03 0.374E+02 -.160E+02 -.262E+03 -.126E+02 0.168E+01 0.390E+02 -.110E-02 0.613E-03 -.887E-03 0.248E+02 0.144E+02 -.223E+03 -.374E+02 -.160E+02 0.262E+03 0.126E+02 0.168E+01 -.390E+02 0.110E-02 0.613E-03 0.887E-03 -.246E+03 -.467E+02 -.140E+02 0.286E+03 0.531E+02 0.181E+02 -.403E+02 -.638E+01 -.413E+01 0.656E-03 0.200E-03 0.447E-03 0.246E+03 -.467E+02 0.140E+02 -.286E+03 0.531E+02 -.181E+02 0.403E+02 -.638E+01 0.413E+01 -.656E-03 0.200E-03 -.447E-03 0.246E+03 0.467E+02 0.140E+02 -.286E+03 -.531E+02 -.181E+02 0.403E+02 0.638E+01 0.413E+01 -.656E-03 -.200E-03 -.447E-03 -.246E+03 0.467E+02 -.140E+02 0.286E+03 -.531E+02 0.181E+02 -.403E+02 0.638E+01 -.413E+01 0.656E-03 -.200E-03 0.447E-03 -.279E+03 0.178E+02 -.137E+01 0.326E+03 -.197E+02 0.237E+01 -.470E+02 0.186E+01 -.104E+01 0.302E-03 -.172E-04 0.781E-03 0.279E+03 0.178E+02 0.137E+01 -.326E+03 -.197E+02 -.237E+01 0.470E+02 0.186E+01 0.104E+01 -.302E-03 -.172E-04 -.781E-03 0.279E+03 -.178E+02 0.137E+01 -.326E+03 0.197E+02 -.237E+01 0.470E+02 -.186E+01 0.104E+01 -.302E-03 0.172E-04 -.781E-03 -.279E+03 -.178E+02 -.137E+01 0.326E+03 0.197E+02 0.237E+01 -.470E+02 -.186E+01 -.104E+01 0.302E-03 0.172E-04 0.781E-03 -.118E+02 -.656E-05 -.122E+03 -.304E+01 0.248E-05 0.904E+02 0.149E+02 0.187E-11 0.319E+02 -.296E-02 -.205E-07 -.478E-04 0.118E+02 0.656E-05 0.122E+03 0.304E+01 -.248E-05 -.904E+02 -.149E+02 -.187E-11 -.319E+02 0.296E-02 0.205E-07 0.478E-04 -.582E+00 0.972E-06 -.109E+03 -.347E+01 -.210E-05 0.758E+02 0.405E+01 0.193E-11 0.330E+02 0.104E-02 -.105E-07 -.413E-03 0.582E+00 -.972E-06 0.109E+03 0.347E+01 0.210E-05 -.758E+02 -.405E+01 -.193E-11 -.330E+02 -.104E-02 0.105E-07 0.413E-03 0.271E+02 0.531E+02 -.173E+01 -.317E+02 -.212E+02 -.836E+01 0.455E+01 -.319E+02 0.101E+02 0.204E-02 0.291E-02 0.321E-02 -.271E+02 0.531E+02 0.173E+01 0.317E+02 -.212E+02 0.836E+01 -.455E+01 -.319E+02 -.101E+02 -.204E-02 0.291E-02 -.321E-02 -.271E+02 -.531E+02 0.173E+01 0.317E+02 0.212E+02 0.836E+01 -.455E+01 0.319E+02 -.101E+02 -.204E-02 -.291E-02 -.321E-02 0.271E+02 -.531E+02 -.173E+01 -.317E+02 0.212E+02 -.836E+01 0.455E+01 0.319E+02 0.101E+02 0.204E-02 -.291E-02 0.321E-02 0.199E+02 -.108E+03 0.154E+03 -.552E+02 0.101E+03 -.172E+03 0.354E+02 0.633E+01 0.180E+02 -.153E-02 0.338E-03 0.177E-02 -.199E+02 -.108E+03 -.154E+03 0.552E+02 0.101E+03 0.172E+03 -.354E+02 0.633E+01 -.180E+02 0.153E-02 0.338E-03 -.177E-02 -.199E+02 0.108E+03 -.154E+03 0.552E+02 -.101E+03 0.172E+03 -.354E+02 -.633E+01 -.180E+02 0.153E-02 -.338E-03 -.177E-02 0.199E+02 0.108E+03 0.154E+03 -.552E+02 -.101E+03 -.172E+03 0.354E+02 -.633E+01 0.180E+02 -.153E-02 -.338E-03 0.177E-02 0.221E+02 0.999E+02 0.119E+03 -.590E+02 -.874E+02 -.123E+03 0.368E+02 -.124E+02 0.390E+01 0.176E-02 0.168E-02 -.684E-02 -.221E+02 0.999E+02 -.119E+03 0.590E+02 -.874E+02 0.123E+03 -.368E+02 -.124E+02 -.390E+01 -.176E-02 0.168E-02 0.684E-02 -.221E+02 -.999E+02 -.119E+03 0.590E+02 0.874E+02 0.123E+03 -.368E+02 0.124E+02 -.390E+01 -.176E-02 -.168E-02 0.684E-02 0.221E+02 -.999E+02 0.119E+03 -.590E+02 0.874E+02 -.123E+03 0.368E+02 0.124E+02 0.390E+01 0.176E-02 -.168E-02 -.684E-02 -.181E+02 0.337E+02 -.282E+02 0.397E+02 -.118E+02 0.412E+02 -.216E+02 -.219E+02 -.130E+02 -.164E-03 -.694E-03 0.389E-03 0.181E+02 0.337E+02 0.282E+02 -.397E+02 -.118E+02 -.412E+02 0.216E+02 -.219E+02 0.130E+02 0.164E-03 -.694E-03 -.389E-03 0.181E+02 -.337E+02 0.282E+02 -.397E+02 0.118E+02 -.412E+02 0.216E+02 0.219E+02 0.130E+02 0.164E-03 0.694E-03 -.389E-03 -.181E+02 -.337E+02 -.282E+02 0.397E+02 0.118E+02 0.412E+02 -.216E+02 0.219E+02 -.130E+02 -.164E-03 0.694E-03 0.389E-03 0.344E+02 -.383E-05 -.528E+02 -.627E+02 0.113E-07 0.298E+02 0.283E+02 0.135E-11 0.229E+02 0.172E-02 -.441E-08 -.425E-02 -.344E+02 0.383E-05 0.528E+02 0.627E+02 -.113E-07 -.298E+02 -.283E+02 -.135E-11 -.229E+02 -.172E-02 0.441E-08 0.425E-02 -.736E+02 -.142E-05 -.349E+02 0.815E+02 0.540E-06 0.362E+02 -.787E+01 -.745E-13 -.124E+01 0.180E-03 -.155E-08 -.656E-04 0.736E+02 0.142E-05 0.349E+02 -.815E+02 -.540E-06 -.362E+02 0.787E+01 0.745E-13 0.124E+01 -.180E-03 0.155E-08 0.656E-04 0.290E+02 -.149E-07 -.947E+02 -.327E+02 0.429E-06 0.102E+03 0.377E+01 -.441E-12 -.755E+01 0.235E-03 -.136E-07 -.338E-03 -.290E+02 0.149E-07 0.947E+02 0.327E+02 -.429E-06 -.102E+03 -.377E+01 0.441E-12 0.755E+01 -.235E-03 0.136E-07 0.338E-03 -.533E+02 -.110E-05 -.393E+02 0.600E+02 -.180E-06 0.422E+02 -.676E+01 -.169E-12 -.287E+01 -.339E-04 -.124E-08 -.703E-04 0.533E+02 0.110E-05 0.393E+02 -.600E+02 0.180E-06 -.422E+02 0.676E+01 0.169E-12 0.287E+01 0.339E-04 0.124E-08 0.703E-04 0.482E+02 -.304E-06 -.894E+02 -.534E+02 0.587E-07 0.961E+02 0.521E+01 -.387E-12 -.664E+01 0.150E-03 -.185E-08 -.101E-03 -.482E+02 0.304E-06 0.894E+02 0.534E+02 -.587E-07 -.961E+02 -.521E+01 0.387E-12 0.664E+01 -.150E-03 0.185E-08 0.101E-03 -.350E+02 0.277E+02 -.494E+02 0.394E+02 -.296E+02 0.546E+02 -.432E+01 0.193E+01 -.523E+01 0.334E-04 0.230E-03 0.933E-05 0.350E+02 0.277E+02 0.494E+02 -.394E+02 -.296E+02 -.546E+02 0.432E+01 0.193E+01 0.523E+01 -.334E-04 0.230E-03 -.934E-05 0.350E+02 -.277E+02 0.494E+02 -.394E+02 0.296E+02 -.546E+02 0.432E+01 -.193E+01 0.523E+01 -.334E-04 -.230E-03 -.933E-05 -.350E+02 -.277E+02 -.494E+02 0.394E+02 0.296E+02 0.546E+02 -.432E+01 -.193E+01 -.523E+01 0.334E-04 -.230E-03 0.934E-05 0.419E+02 0.648E+02 0.196E+02 -.461E+02 -.709E+02 -.215E+02 0.422E+01 0.608E+01 0.191E+01 -.398E-04 0.116E-03 0.381E-05 -.419E+02 0.648E+02 -.196E+02 0.461E+02 -.709E+02 0.215E+02 -.422E+01 0.608E+01 -.191E+01 0.398E-04 0.116E-03 -.381E-05 -.419E+02 -.648E+02 -.196E+02 0.461E+02 0.709E+02 0.215E+02 -.422E+01 -.608E+01 -.191E+01 0.398E-04 -.116E-03 -.381E-05 0.419E+02 -.648E+02 0.196E+02 -.461E+02 0.709E+02 -.215E+02 0.422E+01 -.608E+01 0.191E+01 -.398E-04 -.116E-03 0.381E-05 -.625E+02 -.184E+02 0.470E+02 0.695E+02 0.180E+02 -.507E+02 -.695E+01 0.399E+00 0.364E+01 -.231E-04 0.161E-03 -.647E-05 0.625E+02 -.184E+02 -.470E+02 -.695E+02 0.180E+02 0.507E+02 0.695E+01 0.399E+00 -.364E+01 0.231E-04 0.161E-03 0.646E-05 0.625E+02 0.184E+02 -.470E+02 -.695E+02 -.180E+02 0.507E+02 0.695E+01 -.399E+00 -.364E+01 0.231E-04 -.161E-03 0.647E-05 -.625E+02 0.184E+02 0.470E+02 0.695E+02 -.180E+02 -.507E+02 -.695E+01 -.399E+00 0.364E+01 -.231E-04 -.161E-03 -.646E-05 -.199E+02 -.454E+02 -.241E+02 0.213E+02 0.489E+02 0.310E+02 -.137E+01 -.352E+01 -.688E+01 -.197E-03 0.127E-03 -.123E-04 0.199E+02 -.454E+02 0.241E+02 -.213E+02 0.489E+02 -.310E+02 0.137E+01 -.352E+01 0.688E+01 0.197E-03 0.127E-03 0.123E-04 0.199E+02 0.454E+02 0.241E+02 -.213E+02 -.489E+02 -.310E+02 0.137E+01 0.352E+01 0.688E+01 0.197E-03 -.127E-03 0.123E-04 -.199E+02 0.454E+02 -.241E+02 0.213E+02 -.489E+02 0.310E+02 -.137E+01 0.352E+01 -.688E+01 -.197E-03 -.127E-03 -.123E-04 -.530E+02 0.271E+02 0.653E+02 0.586E+02 -.277E+02 -.715E+02 -.565E+01 0.547E+00 0.618E+01 -.177E-03 0.294E-03 0.303E-04 0.530E+02 0.271E+02 -.653E+02 -.586E+02 -.277E+02 0.715E+02 0.565E+01 0.547E+00 -.618E+01 0.177E-03 0.294E-03 -.303E-04 0.530E+02 -.271E+02 -.653E+02 -.586E+02 0.277E+02 0.715E+02 0.565E+01 -.547E+00 -.618E+01 0.177E-03 -.294E-03 -.303E-04 -.530E+02 -.271E+02 0.653E+02 0.586E+02 0.277E+02 -.715E+02 -.565E+01 -.547E+00 0.618E+01 -.177E-03 -.294E-03 0.303E-04 -.304E+02 0.489E+02 -.234E+02 0.331E+02 -.528E+02 0.298E+02 -.264E+01 0.389E+01 -.639E+01 0.125E-03 -.635E-04 0.670E-04 0.304E+02 0.489E+02 0.234E+02 -.331E+02 -.528E+02 -.298E+02 0.264E+01 0.389E+01 0.639E+01 -.125E-03 -.635E-04 -.670E-04 0.304E+02 -.489E+02 0.234E+02 -.331E+02 0.528E+02 -.298E+02 0.264E+01 -.389E+01 0.639E+01 -.125E-03 0.635E-04 -.670E-04 -.304E+02 -.489E+02 -.234E+02 0.331E+02 0.528E+02 0.298E+02 -.264E+01 -.389E+01 -.639E+01 0.125E-03 0.635E-04 0.670E-04 -.259E+01 0.802E+02 -.259E+01 0.327E+01 -.879E+02 0.195E+01 -.706E+00 0.768E+01 0.635E+00 0.162E-03 -.137E-03 -.119E-03 0.259E+01 0.802E+02 0.259E+01 -.327E+01 -.879E+02 -.195E+01 0.706E+00 0.768E+01 -.635E+00 -.162E-03 -.137E-03 0.119E-03 0.259E+01 -.802E+02 0.259E+01 -.327E+01 0.879E+02 -.195E+01 0.706E+00 -.768E+01 -.635E+00 -.162E-03 0.137E-03 0.119E-03 -.259E+01 -.802E+02 -.259E+01 0.327E+01 0.879E+02 0.195E+01 -.706E+00 -.768E+01 0.635E+00 0.162E-03 0.137E-03 -.119E-03 0.463E+02 -.113E+02 0.214E+02 -.531E+02 0.131E+02 -.252E+02 0.677E+01 -.184E+01 0.380E+01 0.102E-03 0.629E-04 0.329E-04 -.463E+02 -.113E+02 -.214E+02 0.531E+02 0.131E+02 0.252E+02 -.677E+01 -.184E+01 -.380E+01 -.102E-03 0.629E-04 -.329E-04 -.463E+02 0.113E+02 -.214E+02 0.531E+02 -.131E+02 0.252E+02 -.677E+01 0.184E+01 -.380E+01 -.102E-03 -.629E-04 -.329E-04 0.463E+02 0.113E+02 0.214E+02 -.531E+02 -.131E+02 -.252E+02 0.677E+01 0.184E+01 0.380E+01 0.102E-03 -.629E-04 0.329E-04 -.594E+02 0.352E-06 0.155E+02 0.664E+02 0.167E-06 -.179E+02 -.707E+01 0.142E-12 0.246E+01 -.187E-03 0.233E-08 -.141E-03 0.594E+02 -.352E-06 -.155E+02 -.664E+02 -.167E-06 0.179E+02 0.707E+01 -.142E-12 -.246E+01 0.187E-03 -.233E-08 0.141E-03 0.133E+02 -.104E-06 -.800E+02 -.138E+02 -.120E-07 0.882E+02 0.422E+00 -.476E-12 -.813E+01 -.252E-04 0.354E-08 0.396E-04 -.133E+02 0.104E-06 0.800E+02 0.138E+02 0.120E-07 -.882E+02 -.422E+00 0.476E-12 0.813E+01 0.252E-04 -.354E-08 -.396E-04 ----------------------------------------------------------------------------------------------- -.133E-09 0.101E-10 0.148E-09 -.501E-12 -.409E-12 0.227E-12 0.115E-13 -.178E-13 0.178E-14 0.414E-11 -.343E-10 -.580E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44012 0.00000 3.87523 0.010432 -0.000000 -0.002610 5.53243 0.00000 5.47758 -0.010432 0.000000 0.002610 2.92398 0.00000 8.85338 0.003079 0.000000 0.002676 16.04858 0.00000 0.49944 -0.003079 -0.000000 -0.002676 23.00658 4.92355 7.79093 0.003154 0.002923 0.000179 15.86317 4.92355 1.34238 -0.003154 0.002923 -0.000179 5.91457 3.08035 1.45213 -0.003154 -0.002923 -0.000179 13.05798 3.08035 7.90068 0.003154 -0.002923 0.000179 9.48628 0.00000 4.67641 -0.000000 -0.000000 0.000000 0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.51198 4.00195 4.73128 -0.000000 -0.000000 0.000000 14.46058 4.00195 4.62153 -0.000000 -0.000000 0.000000 19.70192 4.01267 2.14642 -0.000953 -0.016765 -0.005892 19.16784 4.01267 6.98689 0.000953 -0.016765 0.005892 9.21924 3.99123 7.09664 0.000953 0.016765 0.005892 9.75332 3.99123 2.25617 -0.000953 0.016765 -0.005892 21.33316 5.26406 4.71200 0.008848 0.023598 -0.013943 17.53659 5.26406 4.42130 -0.008848 0.023598 0.013943 7.58799 2.73984 4.53106 -0.008848 -0.023598 0.013943 11.38456 2.73984 4.82176 0.008848 -0.023598 -0.013943 17.04368 2.74954 9.26340 0.005078 0.032177 -0.000549 21.82607 2.74954 -0.13009 -0.005078 0.032177 0.000549 11.87747 5.25436 -0.02034 -0.005078 -0.032177 0.000549 7.09508 5.25436 9.37315 0.005078 -0.032177 -0.000549 3.91078 0.00000 2.54068 0.001960 0.000000 0.007137 15.06177 0.00000 6.81213 -0.001960 -0.000000 -0.007137 2.23245 0.00000 5.75088 0.018697 0.000000 0.012186 16.74011 0.00000 3.60193 -0.018697 -0.000000 -0.012186 23.43390 6.21196 1.02844 -0.004301 -0.001713 -0.003925 15.43586 6.21196 8.10487 0.004301 -0.001713 0.003925 5.48726 1.79193 8.21462 0.004301 0.001713 0.003925 13.48530 1.79193 1.13819 -0.004301 0.001713 -0.003925 20.44094 3.86428 8.57242 -0.008088 -0.017309 0.000320 18.42882 3.86428 0.56089 0.008088 -0.017309 -0.000320 8.48022 4.13962 0.67064 0.008088 0.017309 -0.000320 10.49234 4.13962 8.68217 -0.008088 0.017309 0.000320 20.92916 4.15576 3.81889 -0.002411 0.013523 0.017213 17.94059 4.15576 5.31442 0.002411 0.013523 -0.017213 7.99199 3.84814 5.42417 0.002411 -0.013523 -0.017213 10.98056 3.84814 3.92865 -0.002411 -0.013523 0.017213 20.74878 5.08028 6.05494 -0.003517 -0.002618 -0.007143 18.12098 5.08028 3.07837 0.003517 -0.002618 0.007143 8.17238 2.92362 3.18813 0.003517 0.002618 0.007143 10.80018 2.92362 6.16469 -0.003517 0.002618 -0.007143 20.89155 6.57747 4.11991 -0.009752 -0.030243 0.010097 17.97820 6.57747 5.01340 0.009752 -0.030243 -0.010097 8.02961 1.42643 5.12315 0.009752 0.030243 -0.010097 10.94295 1.42643 4.22966 -0.009752 0.030243 0.010097 20.37995 1.45107 8.86488 -0.010479 -0.007098 -0.004464 18.48980 1.45107 0.26843 0.010479 -0.007098 0.004464 8.54120 6.55283 0.37818 0.010479 0.007098 0.004464 10.43135 6.55283 8.97463 -0.010479 0.007098 -0.004464 21.29179 2.95206 1.24782 -0.008973 -0.006459 -0.012800 17.57797 2.95206 7.88548 0.008973 -0.006459 0.012800 7.62937 5.05183 7.99524 0.008973 0.006459 0.012800 11.34319 5.05183 1.35758 -0.008973 0.006459 -0.012800 22.81986 5.33655 4.81971 -0.000465 -0.007330 0.003205 16.04990 5.33655 4.31360 0.000465 -0.007330 -0.003205 6.10130 2.66735 4.42335 0.000465 0.007330 -0.003205 12.87126 2.66735 4.92946 -0.000465 0.007330 0.003205 3.39813 2.68790 0.10687 0.025751 -0.002214 0.001647 15.57442 2.68790 9.24594 -0.025751 -0.002214 -0.001647 25.52302 5.31600 9.13619 -0.025751 0.002214 -0.001647 13.34673 5.31600 -0.00288 0.025751 0.002214 0.001647 0.76152 0.00000 1.92978 0.002504 0.000000 0.080938 18.21104 0.00000 7.42303 -0.002504 -0.000000 -0.080938 10.01439 0.00000 6.63777 -0.003919 0.000000 0.019683 8.95817 0.00000 2.71505 0.003919 -0.000000 -0.019683 3.64086 2.72554 6.10296 -0.006362 0.004441 0.014111 15.33170 2.72554 3.24986 0.006362 0.004441 -0.014111 25.28030 5.27836 3.14010 0.006362 -0.004441 -0.014111 13.58946 5.27836 5.99321 -0.006362 -0.004441 0.014111 20.43183 5.83287 1.47851 0.010752 -0.000031 0.005245 18.43793 5.83287 7.65480 -0.010752 -0.000031 -0.005245 8.48933 2.17102 7.76455 -0.010752 0.000031 -0.005245 10.48323 2.17102 1.58826 0.010752 0.000031 0.005245 19.81626 2.18280 6.22127 0.005444 0.031097 0.030465 19.05350 2.18280 2.91204 -0.005444 0.031097 -0.030465 9.10490 5.82109 3.02179 -0.005444 -0.031097 -0.030465 9.86766 5.82109 6.33102 0.005444 -0.031097 0.030465 3.61049 3.00096 3.18255 0.005600 -0.015799 0.003881 15.36207 3.00096 6.17026 -0.005600 -0.015799 -0.003881 25.31067 5.00294 6.06051 -0.005600 0.015799 -0.003881 13.55909 5.00294 3.07280 0.005600 0.015799 0.003881 12.27987 0.00000 7.93014 0.005742 0.000000 0.002024 6.69269 0.00000 1.42267 -0.005742 -0.000000 -0.002024 1.73172 0.00000 2.09881 -0.043972 -0.000000 -0.007542 17.24084 0.00000 7.25400 0.043972 0.000000 0.007542 0.33749 0.00000 2.80564 0.011402 -0.000000 -0.062726 18.63506 0.00000 6.54717 -0.011402 0.000000 0.062726 10.92859 0.00000 7.04202 0.006710 -0.000000 -0.016635 8.04397 0.00000 2.31079 -0.006710 0.000000 0.016635 9.41802 0.00000 7.40498 -0.005606 -0.000000 -0.009248 9.55454 0.00000 1.94784 0.005606 0.000000 0.009248 4.25206 2.42732 6.84412 0.001398 -0.003228 -0.003957 14.72049 2.42732 2.50869 -0.001398 -0.003228 0.003957 24.66909 5.57658 2.39894 -0.001398 0.003228 0.003957 14.20066 5.57658 6.73437 0.001398 0.003228 -0.003957 3.10651 1.92426 5.86467 0.007395 -0.005779 0.009544 15.86605 1.92426 3.48814 -0.007395 -0.005779 -0.009544 25.81465 6.07964 3.37839 -0.007395 0.005779 -0.009544 13.05511 6.07964 5.75492 0.007395 0.005779 0.009544 21.31794 5.78533 1.04241 -0.004408 -0.000141 0.001428 17.55182 5.78533 8.09090 0.004408 -0.000141 -0.001428 7.60322 2.21857 8.20065 0.004408 0.000141 -0.001428 11.36934 2.21857 1.15216 -0.004408 0.000141 0.001428 20.62601 6.27223 2.34272 -0.010290 0.002879 -0.001489 18.24375 6.27223 6.79059 0.010290 0.002879 0.001489 8.29515 1.73166 6.90034 0.010290 -0.002879 0.001489 10.67741 1.73166 2.45247 -0.010290 -0.002879 -0.001489 20.49023 2.11588 5.52022 0.002407 0.002778 -0.008944 18.37952 2.11588 3.61309 -0.002407 0.002778 0.008944 8.43092 5.88802 3.72284 -0.002407 -0.002778 0.008944 10.54163 5.88802 5.62997 0.002407 -0.002778 -0.008944 20.16833 1.69679 7.00592 0.003981 -0.009543 -0.029537 18.70143 1.69679 2.12739 -0.003981 -0.009543 0.029537 8.75283 6.30711 2.23714 -0.003981 0.009543 0.029537 10.21973 6.30711 7.11567 0.003981 0.009543 -0.029537 3.69221 2.01858 3.09542 -0.003892 0.009331 0.003993 15.28035 2.01858 6.25740 0.003892 0.009331 -0.003993 25.22895 5.98532 6.14764 0.003892 -0.009331 -0.003993 13.64081 5.98532 2.98567 -0.003892 -0.009331 0.003993 22.66787 3.21553 2.49088 0.003217 -0.005869 0.004971 16.20189 3.21553 6.64243 -0.003217 -0.005869 -0.004971 6.25329 4.78836 6.75218 -0.003217 0.005869 -0.004971 12.71927 4.78836 2.60063 0.003217 0.005869 0.004971 13.22710 0.00000 7.63293 -0.004546 0.000000 0.001994 5.74545 0.00000 1.71988 0.004546 -0.000000 -0.001994 12.25603 0.00000 8.91103 0.008682 -0.000000 -0.015717 6.71653 0.00000 0.44178 -0.008682 0.000000 0.015717 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7298507867 eV energy without entropy= -689.7298507867 energy(sigma->0) = -689.72985079 d Force = 0.4708610E-03[ 0.589E-04, 0.883E-03] d Energy = 0.5119656E-03-0.411E-04 d Force = 0.1528096E+01[ 0.153E+01, 0.153E+01] d Ewald = 0.9692578E+00 0.559E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.4144896E-03 (-0.4262567E-02) number of electron 560.0000019 magnetization augmentation part 35.0889676 magnetization free energy = -0.677342166019E+03 energy without entropy= -0.677342166019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.8110369E-04 (-0.9481692E-04) number of electron 560.0000019 magnetization augmentation part 35.0888450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8925 0.8925 free energy = -0.677342247123E+03 energy without entropy= -0.677342247123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.6039649E-05 (-0.1757483E-05) number of electron 560.0000019 magnetization augmentation part 35.0888450 magnetization free energy = -0.677342241083E+03 energy without entropy= -0.677342241083E+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 -35.4924 2 -35.4924 3 -35.1330 4 -35.1330 5 -35.0399 6 -35.0399 7 -35.0399 8 -35.0399 9 -39.0950 10 -39.1668 11 -39.0279 12 -39.0279 13 -39.0370 14 -39.0370 15 -39.0370 16 -39.0370 17 -95.1282 18 -95.1282 19 -95.1282 20 -95.1282 21 -94.8523 22 -94.8523 23 -94.8523 24 -94.8523 25 -93.8632 26 -93.8632 27 -93.3325 28 -93.3325 29 -93.2229 30 -93.2229 31 -93.2229 32 -93.2229 33 -74.4140 34 -74.4139 35 -74.4140 36 -74.4139 37 -74.6240 38 -74.6240 39 -74.6240 40 -74.6240 41 -74.6189 42 -74.6189 43 -74.6189 44 -74.6189 45 -74.8033 46 -74.8033 47 -74.8033 48 -74.8033 49 -74.6013 50 -74.6013 51 -74.6013 52 -74.6013 53 -74.5071 54 -74.5071 55 -74.5071 56 -74.5071 57 -74.6990 58 -74.6990 59 -74.6990 60 -74.6990 61 -74.1783 62 -74.1783 63 -74.1783 64 -74.1783 65 -75.1696 66 -75.1696 67 -74.8490 68 -74.8490 69 -75.0883 70 -75.0883 71 -75.0883 72 -75.0883 73 -74.8581 74 -74.8581 75 -74.8581 76 -74.8581 77 -75.2835 78 -75.2835 79 -75.2835 80 -75.2835 81 -75.1160 82 -75.1160 83 -75.1160 84 -75.1160 85 -75.0491 86 -75.0491 87 -38.6774 88 -38.6774 89 -39.0571 90 -39.0571 91 -38.0035 92 -38.0035 93 -38.9302 94 -38.9302 95 -38.2454 96 -38.2454 97 -38.2454 98 -38.2454 99 -38.5556 100 -38.5556 101 -38.5556 102 -38.5556 103 -38.2636 104 -38.2636 105 -38.2636 106 -38.2636 107 -38.4910 108 -38.4910 109 -38.4910 110 -38.4910 111 -39.0431 112 -39.0430 113 -39.0431 114 -39.0430 115 -38.7313 116 -38.7313 117 -38.7313 118 -38.7313 119 -38.6115 120 -38.6115 121 -38.6115 122 -38.6115 123 -38.4631 124 -38.4631 125 -38.4631 126 -38.4631 127 -38.5586 128 -38.5586 129 -38.7188 130 -38.7188 E-fermi : -0.2253 XC(G=0): -8.5482 alpha+bet : -7.7365 Fermi energy: -0.2253117643 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2098 2.00000 2 -28.2098 2.00000 3 -27.8675 2.00000 4 -27.8674 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7635 2.00000 8 -27.7634 2.00000 9 -23.5527 2.00000 10 -23.5437 2.00000 11 -23.4878 2.00000 12 -23.4847 2.00000 13 -23.2602 2.00000 14 -23.2545 2.00000 15 -23.1997 2.00000 16 -23.1952 2.00000 17 -20.0569 2.00000 18 -20.0322 2.00000 19 -19.9928 2.00000 20 -19.9715 2.00000 21 -19.9155 2.00000 22 -19.8918 2.00000 23 -19.8857 2.00000 24 -19.8846 2.00000 25 -19.8050 2.00000 26 -19.7922 2.00000 27 -19.7915 2.00000 28 -19.7853 2.00000 29 -19.7009 2.00000 30 -19.6974 2.00000 31 -19.6798 2.00000 32 -19.6757 2.00000 33 -19.6664 2.00000 34 -19.6457 2.00000 35 -19.6447 2.00000 36 -19.6375 2.00000 37 -19.4078 2.00000 38 -19.3666 2.00000 39 -19.3536 2.00000 40 -19.3486 2.00000 41 -19.3172 2.00000 42 -19.3166 2.00000 43 -19.3022 2.00000 44 -19.2984 2.00000 45 -19.2807 2.00000 46 -19.2759 2.00000 47 -19.2160 2.00000 48 -19.2088 2.00000 49 -19.1895 2.00000 50 -19.1460 2.00000 51 -19.1076 2.00000 52 -19.0813 2.00000 53 -19.0749 2.00000 54 -19.0696 2.00000 55 -19.0175 2.00000 56 -19.0151 2.00000 57 -19.0121 2.00000 58 -19.0021 2.00000 59 -18.9684 2.00000 60 -18.9484 2.00000 61 -18.9111 2.00000 62 -18.8872 2.00000 63 -13.5189 2.00000 64 -13.5175 2.00000 65 -12.9777 2.00000 66 -12.9719 2.00000 67 -12.9127 2.00000 68 -12.9100 2.00000 69 -12.8404 2.00000 70 -12.8372 2.00000 71 -11.7134 2.00000 72 -11.7134 2.00000 73 -11.7106 2.00000 74 -11.7088 2.00000 75 -11.6843 2.00000 76 -11.6842 2.00000 77 -11.4012 2.00000 78 -11.3974 2.00000 79 -11.3723 2.00000 80 -11.3682 2.00000 81 -11.3639 2.00000 82 -11.3626 2.00000 83 -11.3435 2.00000 84 -11.3383 2.00000 85 -11.3144 2.00000 86 -11.3104 2.00000 87 -11.2856 2.00000 88 -11.2816 2.00000 89 -11.2590 2.00000 90 -11.2554 2.00000 91 -11.2543 2.00000 92 -11.2541 2.00000 93 -11.2433 2.00000 94 -11.2417 2.00000 95 -9.5978 2.00000 96 -9.4272 2.00000 97 -9.3944 2.00000 98 -9.2423 2.00000 99 -9.2247 2.00000 100 -9.0035 2.00000 101 -8.9956 2.00000 102 -8.8438 2.00000 103 -8.1003 2.00000 104 -7.9704 2.00000 105 -7.8962 2.00000 106 -7.8413 2.00000 107 -7.8329 2.00000 108 -7.8095 2.00000 109 -7.7663 2.00000 110 -7.7507 2.00000 111 -7.7306 2.00000 112 -7.6380 2.00000 113 -7.6351 2.00000 114 -7.6173 2.00000 115 -7.5688 2.00000 116 -7.5490 2.00000 117 -7.5415 2.00000 118 -7.5069 2.00000 119 -7.4708 2.00000 120 -7.4620 2.00000 121 -7.4021 2.00000 122 -7.3219 2.00000 123 -7.3205 2.00000 124 -7.1977 2.00000 125 -7.1302 2.00000 126 -7.1128 2.00000 127 -7.0903 2.00000 128 -7.0180 2.00000 129 -6.9155 2.00000 130 -6.8799 2.00000 131 -6.7806 2.00000 132 -6.7699 2.00000 133 -6.7383 2.00000 134 -6.7213 2.00000 135 -6.6790 2.00000 136 -6.6324 2.00000 137 -6.5281 2.00000 138 -6.5150 2.00000 139 -6.5055 2.00000 140 -6.3900 2.00000 141 -6.3758 2.00000 142 -6.3660 2.00000 143 -6.2414 2.00000 144 -6.2334 2.00000 145 -6.0871 2.00000 146 -6.0844 2.00000 147 -5.8951 2.00000 148 -5.8559 2.00000 149 -5.4918 2.00000 150 -5.4552 2.00000 151 -5.3149 2.00000 152 -5.2934 2.00000 153 -5.0865 2.00000 154 -5.0331 2.00000 155 -5.0243 2.00000 156 -4.9701 2.00000 157 -4.9619 2.00000 158 -4.8051 2.00000 159 -4.6900 2.00000 160 -4.6734 2.00000 161 -4.6734 2.00000 162 -4.5817 2.00000 163 -4.5464 2.00000 164 -4.5047 2.00000 165 -4.4805 2.00000 166 -4.4457 2.00000 167 -4.2969 2.00000 168 -4.2830 2.00000 169 -3.9300 2.00000 170 -3.8523 2.00000 171 -3.8284 2.00000 172 -3.7865 2.00000 173 -3.7569 2.00000 174 -3.7308 2.00000 175 -3.6502 2.00000 176 -3.6165 2.00000 177 -3.6048 2.00000 178 -3.5815 2.00000 179 -3.5398 2.00000 180 -3.4903 2.00000 181 -3.4012 2.00000 182 -3.3971 2.00000 183 -3.3967 2.00000 184 -3.3739 2.00000 185 -3.3303 2.00000 186 -3.3174 2.00000 187 -3.2936 2.00000 188 -3.2583 2.00000 189 -3.2572 2.00000 190 -3.2355 2.00000 191 -3.1771 2.00000 192 -3.1269 2.00000 193 -3.1060 2.00000 194 -3.0846 2.00000 195 -3.0534 2.00000 196 -2.9784 2.00000 197 -2.9779 2.00000 198 -2.9572 2.00000 199 -2.9444 2.00000 200 -2.8913 2.00000 201 -2.8750 2.00000 202 -2.8020 2.00000 203 -2.7407 2.00000 204 -2.7313 2.00000 205 -2.7187 2.00000 206 -2.6932 2.00000 207 -2.6744 2.00000 208 -2.6552 2.00000 209 -2.5428 2.00000 210 -2.5284 2.00000 211 -2.4297 2.00000 212 -2.3980 2.00000 213 -2.3889 2.00000 214 -2.3826 2.00000 215 -2.3146 2.00000 216 -2.3100 2.00000 217 -2.2973 2.00000 218 -2.2420 2.00000 219 -2.2128 2.00000 220 -2.1434 2.00000 221 -2.0810 2.00000 222 -2.0808 2.00000 223 -2.0591 2.00000 224 -1.9293 2.00000 225 -1.9263 2.00000 226 -1.9175 2.00000 227 -1.9052 2.00000 228 -1.8800 2.00000 229 -1.6853 2.00000 230 -1.6808 2.00000 231 -1.6653 2.00000 232 -1.6577 2.00000 233 -1.6223 2.00000 234 -1.6169 2.00000 235 -1.5358 2.00000 236 -1.5080 2.00000 237 -1.4222 2.00000 238 -1.4213 2.00000 239 -1.3999 2.00000 240 -1.3448 2.00000 241 -1.3157 2.00000 242 -1.3075 2.00000 243 -1.3071 2.00000 244 -1.3017 2.00000 245 -1.2699 2.00000 246 -1.2242 2.00000 247 -1.2241 2.00000 248 -1.1970 2.00000 249 -1.1950 2.00000 250 -1.1719 2.00000 251 -1.1443 2.00000 252 -1.1101 2.00000 253 -1.1061 2.00000 254 -1.0798 2.00000 255 -1.0758 2.00000 256 -1.0623 2.00000 257 -1.0415 2.00000 258 -1.0300 2.00000 259 -1.0250 2.00000 260 -1.0091 2.00000 261 -0.9895 2.00000 262 -0.9851 2.00000 263 -0.9768 2.00000 264 -0.9737 2.00000 265 -0.9678 2.00000 266 -0.9556 2.00000 267 -0.9025 2.00000 268 -0.8898 2.00000 269 -0.8706 2.00000 270 -0.8496 2.00000 271 -0.8066 2.00000 272 -0.8036 2.00000 273 -0.8034 2.00000 274 -0.7730 2.00000 275 -0.7047 2.00000 276 -0.7037 2.00000 277 -0.6987 2.00000 278 -0.6897 2.00000 279 -0.4899 2.00000 280 -0.4801 2.00000 281 4.4792 0.00000 282 5.6213 0.00000 283 5.7949 0.00000 284 6.1127 0.00000 285 6.2206 0.00000 286 6.3812 0.00000 287 6.4554 0.00000 288 6.5010 0.00000 289 6.6417 0.00000 290 6.7508 0.00000 291 6.8377 0.00000 292 6.9286 0.00000 293 6.9845 0.00000 294 7.0246 0.00000 295 7.1627 0.00000 296 7.1726 0.00000 297 7.1730 0.00000 298 7.2702 0.00000 299 7.3818 0.00000 300 7.4773 0.00000 301 7.5044 0.00000 302 7.5205 0.00000 303 7.5826 0.00000 304 7.5957 0.00000 305 7.5985 0.00000 306 7.6102 0.00000 307 7.6360 0.00000 308 7.7370 0.00000 309 7.7551 0.00000 310 7.8062 0.00000 311 7.8285 0.00000 312 7.8332 0.00000 313 7.8685 0.00000 314 7.9540 0.00000 315 7.9581 0.00000 316 7.9592 0.00000 317 7.9960 0.00000 318 8.0042 0.00000 319 8.0275 0.00000 320 8.0708 0.00000 321 8.0877 0.00000 322 8.1110 0.00000 323 8.1515 0.00000 324 8.2294 0.00000 325 8.2646 0.00000 326 8.2699 0.00000 327 8.2809 0.00000 328 8.3120 0.00000 329 8.3808 0.00000 330 8.4250 0.00000 331 8.4589 0.00000 332 8.5053 0.00000 333 8.5226 0.00000 334 8.5258 0.00000 335 8.5318 0.00000 336 8.5716 0.00000 337 8.6075 0.00000 338 8.6173 0.00000 339 8.7071 0.00000 340 8.7233 0.00000 341 8.7432 0.00000 342 8.7535 0.00000 343 8.7857 0.00000 344 8.8089 0.00000 345 8.8103 0.00000 346 8.8646 0.00000 347 8.8980 0.00000 348 8.9424 0.00000 349 8.9560 0.00000 350 9.0325 0.00000 351 9.0501 0.00000 352 9.0561 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2098 2.00000 2 -28.2098 2.00000 3 -27.8675 2.00000 4 -27.8674 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7635 2.00000 8 -27.7635 2.00000 9 -23.5520 2.00000 10 -23.5444 2.00000 11 -23.4885 2.00000 12 -23.4838 2.00000 13 -23.2606 2.00000 14 -23.2541 2.00000 15 -23.1992 2.00000 16 -23.1956 2.00000 17 -20.0568 2.00000 18 -20.0315 2.00000 19 -19.9932 2.00000 20 -19.9730 2.00000 21 -19.9122 2.00000 22 -19.8906 2.00000 23 -19.8879 2.00000 24 -19.8851 2.00000 25 -19.8061 2.00000 26 -19.7934 2.00000 27 -19.7906 2.00000 28 -19.7854 2.00000 29 -19.6995 2.00000 30 -19.6986 2.00000 31 -19.6833 2.00000 32 -19.6724 2.00000 33 -19.6647 2.00000 34 -19.6491 2.00000 35 -19.6415 2.00000 36 -19.6381 2.00000 37 -19.4054 2.00000 38 -19.3686 2.00000 39 -19.3538 2.00000 40 -19.3505 2.00000 41 -19.3218 2.00000 42 -19.3123 2.00000 43 -19.3015 2.00000 44 -19.2996 2.00000 45 -19.2809 2.00000 46 -19.2733 2.00000 47 -19.2226 2.00000 48 -19.2053 2.00000 49 -19.1815 2.00000 50 -19.1517 2.00000 51 -19.1063 2.00000 52 -19.0814 2.00000 53 -19.0746 2.00000 54 -19.0707 2.00000 55 -19.0181 2.00000 56 -19.0147 2.00000 57 -19.0123 2.00000 58 -19.0014 2.00000 59 -18.9685 2.00000 60 -18.9482 2.00000 61 -18.9111 2.00000 62 -18.8874 2.00000 63 -13.5182 2.00000 64 -13.5182 2.00000 65 -12.9752 2.00000 66 -12.9747 2.00000 67 -12.9115 2.00000 68 -12.9111 2.00000 69 -12.8388 2.00000 70 -12.8384 2.00000 71 -11.7137 2.00000 72 -11.7133 2.00000 73 -11.7100 2.00000 74 -11.7094 2.00000 75 -11.6843 2.00000 76 -11.6842 2.00000 77 -11.3996 2.00000 78 -11.3994 2.00000 79 -11.3720 2.00000 80 -11.3717 2.00000 81 -11.3614 2.00000 82 -11.3612 2.00000 83 -11.3416 2.00000 84 -11.3415 2.00000 85 -11.3122 2.00000 86 -11.3122 2.00000 87 -11.2835 2.00000 88 -11.2835 2.00000 89 -11.2576 2.00000 90 -11.2573 2.00000 91 -11.2542 2.00000 92 -11.2541 2.00000 93 -11.2425 2.00000 94 -11.2424 2.00000 95 -9.5856 2.00000 96 -9.4601 2.00000 97 -9.3790 2.00000 98 -9.2612 2.00000 99 -9.1758 2.00000 100 -9.0572 2.00000 101 -8.9613 2.00000 102 -8.8511 2.00000 103 -8.0911 2.00000 104 -7.9720 2.00000 105 -7.9324 2.00000 106 -7.8322 2.00000 107 -7.8152 2.00000 108 -7.8042 2.00000 109 -7.7631 2.00000 110 -7.7625 2.00000 111 -7.6980 2.00000 112 -7.6964 2.00000 113 -7.5920 2.00000 114 -7.5854 2.00000 115 -7.5685 2.00000 116 -7.5675 2.00000 117 -7.5330 2.00000 118 -7.5284 2.00000 119 -7.4713 2.00000 120 -7.4624 2.00000 121 -7.3898 2.00000 122 -7.3375 2.00000 123 -7.2802 2.00000 124 -7.2127 2.00000 125 -7.1584 2.00000 126 -7.1232 2.00000 127 -7.0937 2.00000 128 -7.0771 2.00000 129 -6.8603 2.00000 130 -6.8509 2.00000 131 -6.8128 2.00000 132 -6.7696 2.00000 133 -6.7283 2.00000 134 -6.6810 2.00000 135 -6.6804 2.00000 136 -6.6317 2.00000 137 -6.5667 2.00000 138 -6.5316 2.00000 139 -6.4841 2.00000 140 -6.3926 2.00000 141 -6.3761 2.00000 142 -6.3667 2.00000 143 -6.2373 2.00000 144 -6.2351 2.00000 145 -6.0937 2.00000 146 -6.0759 2.00000 147 -5.8871 2.00000 148 -5.8643 2.00000 149 -5.4800 2.00000 150 -5.4630 2.00000 151 -5.3345 2.00000 152 -5.2899 2.00000 153 -5.0650 2.00000 154 -5.0502 2.00000 155 -5.0233 2.00000 156 -4.9742 2.00000 157 -4.8928 2.00000 158 -4.8633 2.00000 159 -4.6970 2.00000 160 -4.6889 2.00000 161 -4.6071 2.00000 162 -4.5852 2.00000 163 -4.5437 2.00000 164 -4.5318 2.00000 165 -4.4763 2.00000 166 -4.4658 2.00000 167 -4.3045 2.00000 168 -4.2798 2.00000 169 -3.9402 2.00000 170 -3.8675 2.00000 171 -3.8070 2.00000 172 -3.7850 2.00000 173 -3.7535 2.00000 174 -3.7221 2.00000 175 -3.6707 2.00000 176 -3.6489 2.00000 177 -3.5807 2.00000 178 -3.5725 2.00000 179 -3.5401 2.00000 180 -3.5124 2.00000 181 -3.4018 2.00000 182 -3.3963 2.00000 183 -3.3770 2.00000 184 -3.3588 2.00000 185 -3.3152 2.00000 186 -3.3116 2.00000 187 -3.2962 2.00000 188 -3.2880 2.00000 189 -3.2500 2.00000 190 -3.2291 2.00000 191 -3.1855 2.00000 192 -3.1062 2.00000 193 -3.1005 2.00000 194 -3.0716 2.00000 195 -3.0515 2.00000 196 -3.0210 2.00000 197 -3.0113 2.00000 198 -2.9724 2.00000 199 -2.9228 2.00000 200 -2.8698 2.00000 201 -2.8363 2.00000 202 -2.8230 2.00000 203 -2.7272 2.00000 204 -2.7270 2.00000 205 -2.7108 2.00000 206 -2.6992 2.00000 207 -2.6742 2.00000 208 -2.6600 2.00000 209 -2.5531 2.00000 210 -2.5211 2.00000 211 -2.4213 2.00000 212 -2.4190 2.00000 213 -2.3678 2.00000 214 -2.3613 2.00000 215 -2.3208 2.00000 216 -2.3108 2.00000 217 -2.3020 2.00000 218 -2.2690 2.00000 219 -2.2281 2.00000 220 -2.1212 2.00000 221 -2.0991 2.00000 222 -2.0676 2.00000 223 -2.0477 2.00000 224 -1.9353 2.00000 225 -1.9314 2.00000 226 -1.9204 2.00000 227 -1.9028 2.00000 228 -1.8904 2.00000 229 -1.6841 2.00000 230 -1.6815 2.00000 231 -1.6554 2.00000 232 -1.6478 2.00000 233 -1.6368 2.00000 234 -1.5876 2.00000 235 -1.5279 2.00000 236 -1.5262 2.00000 237 -1.4377 2.00000 238 -1.4186 2.00000 239 -1.3984 2.00000 240 -1.3387 2.00000 241 -1.3361 2.00000 242 -1.3122 2.00000 243 -1.2908 2.00000 244 -1.2839 2.00000 245 -1.2651 2.00000 246 -1.2371 2.00000 247 -1.2278 2.00000 248 -1.2197 2.00000 249 -1.1838 2.00000 250 -1.1535 2.00000 251 -1.1470 2.00000 252 -1.1183 2.00000 253 -1.1139 2.00000 254 -1.1086 2.00000 255 -1.0668 2.00000 256 -1.0650 2.00000 257 -1.0562 2.00000 258 -1.0239 2.00000 259 -1.0126 2.00000 260 -0.9995 2.00000 261 -0.9978 2.00000 262 -0.9788 2.00000 263 -0.9659 2.00000 264 -0.9627 2.00000 265 -0.9419 2.00000 266 -0.9251 2.00000 267 -0.9204 2.00000 268 -0.9085 2.00000 269 -0.8768 2.00000 270 -0.8621 2.00000 271 -0.8390 2.00000 272 -0.8057 2.00000 273 -0.8041 2.00000 274 -0.7682 2.00000 275 -0.7171 2.00000 276 -0.7057 2.00000 277 -0.6935 2.00000 278 -0.6538 2.00000 279 -0.4987 2.00000 280 -0.4883 2.00000 281 4.8360 0.00000 282 4.9881 0.00000 283 5.9074 0.00000 284 5.9865 0.00000 285 6.2639 0.00000 286 6.4468 0.00000 287 6.4613 0.00000 288 6.5442 0.00000 289 6.7009 0.00000 290 6.8078 0.00000 291 6.9444 0.00000 292 7.0216 0.00000 293 7.0756 0.00000 294 7.0864 0.00000 295 7.0966 0.00000 296 7.2085 0.00000 297 7.2345 0.00000 298 7.3410 0.00000 299 7.3596 0.00000 300 7.3687 0.00000 301 7.4356 0.00000 302 7.4471 0.00000 303 7.5406 0.00000 304 7.5920 0.00000 305 7.6160 0.00000 306 7.6617 0.00000 307 7.6928 0.00000 308 7.7024 0.00000 309 7.7138 0.00000 310 7.7678 0.00000 311 7.7803 0.00000 312 7.8172 0.00000 313 7.8521 0.00000 314 7.8674 0.00000 315 7.9018 0.00000 316 7.9429 0.00000 317 7.9645 0.00000 318 8.0176 0.00000 319 8.0423 0.00000 320 8.0738 0.00000 321 8.1061 0.00000 322 8.1634 0.00000 323 8.1641 0.00000 324 8.2130 0.00000 325 8.2677 0.00000 326 8.2768 0.00000 327 8.3065 0.00000 328 8.3103 0.00000 329 8.3790 0.00000 330 8.3821 0.00000 331 8.3859 0.00000 332 8.4413 0.00000 333 8.4762 0.00000 334 8.5136 0.00000 335 8.5691 0.00000 336 8.6024 0.00000 337 8.6041 0.00000 338 8.6473 0.00000 339 8.6960 0.00000 340 8.7422 0.00000 341 8.7621 0.00000 342 8.7625 0.00000 343 8.7866 0.00000 344 8.8070 0.00000 345 8.8191 0.00000 346 8.8624 0.00000 347 8.9308 0.00000 348 8.9740 0.00000 349 8.9744 0.00000 350 9.0071 0.00000 351 9.0167 0.00000 352 9.0598 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2098 2.00000 2 -28.2098 2.00000 3 -27.8675 2.00000 4 -27.8674 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7635 2.00000 8 -27.7634 2.00000 9 -23.5512 2.00000 10 -23.5452 2.00000 11 -23.4894 2.00000 12 -23.4830 2.00000 13 -23.2611 2.00000 14 -23.2537 2.00000 15 -23.1988 2.00000 16 -23.1960 2.00000 17 -20.0571 2.00000 18 -20.0319 2.00000 19 -19.9926 2.00000 20 -19.9716 2.00000 21 -19.9090 2.00000 22 -19.8915 2.00000 23 -19.8888 2.00000 24 -19.8880 2.00000 25 -19.8080 2.00000 26 -19.7931 2.00000 27 -19.7898 2.00000 28 -19.7851 2.00000 29 -19.6999 2.00000 30 -19.6975 2.00000 31 -19.6855 2.00000 32 -19.6677 2.00000 33 -19.6652 2.00000 34 -19.6528 2.00000 35 -19.6415 2.00000 36 -19.6364 2.00000 37 -19.4028 2.00000 38 -19.3704 2.00000 39 -19.3540 2.00000 40 -19.3521 2.00000 41 -19.3266 2.00000 42 -19.3079 2.00000 43 -19.3036 2.00000 44 -19.2974 2.00000 45 -19.2812 2.00000 46 -19.2716 2.00000 47 -19.2285 2.00000 48 -19.1972 2.00000 49 -19.1771 2.00000 50 -19.1581 2.00000 51 -19.1076 2.00000 52 -19.0814 2.00000 53 -19.0742 2.00000 54 -19.0702 2.00000 55 -19.0186 2.00000 56 -19.0145 2.00000 57 -19.0125 2.00000 58 -19.0005 2.00000 59 -18.9685 2.00000 60 -18.9481 2.00000 61 -18.9112 2.00000 62 -18.8875 2.00000 63 -13.5189 2.00000 64 -13.5176 2.00000 65 -12.9775 2.00000 66 -12.9724 2.00000 67 -12.9121 2.00000 68 -12.9102 2.00000 69 -12.8406 2.00000 70 -12.8367 2.00000 71 -11.7139 2.00000 72 -11.7131 2.00000 73 -11.7099 2.00000 74 -11.7095 2.00000 75 -11.6844 2.00000 76 -11.6841 2.00000 77 -11.4010 2.00000 78 -11.3976 2.00000 79 -11.3720 2.00000 80 -11.3690 2.00000 81 -11.3646 2.00000 82 -11.3621 2.00000 83 -11.3441 2.00000 84 -11.3377 2.00000 85 -11.3140 2.00000 86 -11.3113 2.00000 87 -11.2858 2.00000 88 -11.2813 2.00000 89 -11.2593 2.00000 90 -11.2548 2.00000 91 -11.2548 2.00000 92 -11.2539 2.00000 93 -11.2434 2.00000 94 -11.2418 2.00000 95 -9.5978 2.00000 96 -9.4213 2.00000 97 -9.3856 2.00000 98 -9.2395 2.00000 99 -9.2181 2.00000 100 -9.0376 2.00000 101 -9.0266 2.00000 102 -8.7992 2.00000 103 -8.0932 2.00000 104 -7.9782 2.00000 105 -7.9126 2.00000 106 -7.8557 2.00000 107 -7.8243 2.00000 108 -7.8014 2.00000 109 -7.7708 2.00000 110 -7.7635 2.00000 111 -7.7259 2.00000 112 -7.6187 2.00000 113 -7.6084 2.00000 114 -7.5985 2.00000 115 -7.5744 2.00000 116 -7.5563 2.00000 117 -7.5352 2.00000 118 -7.5155 2.00000 119 -7.4655 2.00000 120 -7.4458 2.00000 121 -7.3868 2.00000 122 -7.3661 2.00000 123 -7.3262 2.00000 124 -7.2174 2.00000 125 -7.1203 2.00000 126 -7.1156 2.00000 127 -7.0954 2.00000 128 -7.0281 2.00000 129 -6.9497 2.00000 130 -6.8887 2.00000 131 -6.7450 2.00000 132 -6.7427 2.00000 133 -6.7376 2.00000 134 -6.6921 2.00000 135 -6.6537 2.00000 136 -6.6496 2.00000 137 -6.5751 2.00000 138 -6.5400 2.00000 139 -6.4890 2.00000 140 -6.3844 2.00000 141 -6.3762 2.00000 142 -6.3597 2.00000 143 -6.2455 2.00000 144 -6.2299 2.00000 145 -6.1030 2.00000 146 -6.0643 2.00000 147 -5.8792 2.00000 148 -5.8731 2.00000 149 -5.5112 2.00000 150 -5.4126 2.00000 151 -5.3558 2.00000 152 -5.2865 2.00000 153 -5.0841 2.00000 154 -5.0576 2.00000 155 -4.9824 2.00000 156 -4.9808 2.00000 157 -4.9200 2.00000 158 -4.8177 2.00000 159 -4.7391 2.00000 160 -4.6826 2.00000 161 -4.6267 2.00000 162 -4.5586 2.00000 163 -4.5439 2.00000 164 -4.5066 2.00000 165 -4.4927 2.00000 166 -4.4769 2.00000 167 -4.3090 2.00000 168 -4.2775 2.00000 169 -3.9561 2.00000 170 -3.8445 2.00000 171 -3.8289 2.00000 172 -3.7843 2.00000 173 -3.7488 2.00000 174 -3.7379 2.00000 175 -3.6391 2.00000 176 -3.6222 2.00000 177 -3.6136 2.00000 178 -3.5559 2.00000 179 -3.5391 2.00000 180 -3.5257 2.00000 181 -3.4307 2.00000 182 -3.3931 2.00000 183 -3.3757 2.00000 184 -3.3587 2.00000 185 -3.3298 2.00000 186 -3.3024 2.00000 187 -3.2906 2.00000 188 -3.2772 2.00000 189 -3.2376 2.00000 190 -3.2287 2.00000 191 -3.1855 2.00000 192 -3.1385 2.00000 193 -3.1092 2.00000 194 -3.0698 2.00000 195 -3.0329 2.00000 196 -3.0087 2.00000 197 -2.9983 2.00000 198 -2.9502 2.00000 199 -2.9294 2.00000 200 -2.8653 2.00000 201 -2.8492 2.00000 202 -2.7998 2.00000 203 -2.7332 2.00000 204 -2.7267 2.00000 205 -2.7233 2.00000 206 -2.6972 2.00000 207 -2.6921 2.00000 208 -2.6453 2.00000 209 -2.5660 2.00000 210 -2.5123 2.00000 211 -2.4459 2.00000 212 -2.4030 2.00000 213 -2.3546 2.00000 214 -2.3537 2.00000 215 -2.3455 2.00000 216 -2.3106 2.00000 217 -2.3067 2.00000 218 -2.2276 2.00000 219 -2.2026 2.00000 220 -2.1602 2.00000 221 -2.0773 2.00000 222 -2.0739 2.00000 223 -2.0632 2.00000 224 -1.9418 2.00000 225 -1.9391 2.00000 226 -1.9265 2.00000 227 -1.9159 2.00000 228 -1.8814 2.00000 229 -1.6826 2.00000 230 -1.6729 2.00000 231 -1.6508 2.00000 232 -1.6494 2.00000 233 -1.6423 2.00000 234 -1.5860 2.00000 235 -1.5308 2.00000 236 -1.5199 2.00000 237 -1.4339 2.00000 238 -1.4133 2.00000 239 -1.4103 2.00000 240 -1.3650 2.00000 241 -1.3432 2.00000 242 -1.3042 2.00000 243 -1.2939 2.00000 244 -1.2908 2.00000 245 -1.2596 2.00000 246 -1.2520 2.00000 247 -1.2019 2.00000 248 -1.1931 2.00000 249 -1.1896 2.00000 250 -1.1582 2.00000 251 -1.1535 2.00000 252 -1.1203 2.00000 253 -1.1175 2.00000 254 -1.0983 2.00000 255 -1.0655 2.00000 256 -1.0482 2.00000 257 -1.0471 2.00000 258 -1.0367 2.00000 259 -1.0194 2.00000 260 -1.0157 2.00000 261 -1.0092 2.00000 262 -1.0021 2.00000 263 -0.9562 2.00000 264 -0.9509 2.00000 265 -0.9330 2.00000 266 -0.9310 2.00000 267 -0.9231 2.00000 268 -0.8896 2.00000 269 -0.8635 2.00000 270 -0.8492 2.00000 271 -0.8426 2.00000 272 -0.8346 2.00000 273 -0.8041 2.00000 274 -0.7691 2.00000 275 -0.7134 2.00000 276 -0.7130 2.00000 277 -0.6920 2.00000 278 -0.6590 2.00000 279 -0.4956 2.00000 280 -0.4821 2.00000 281 5.0306 0.00000 282 5.1854 0.00000 283 5.2629 0.00000 284 5.7940 0.00000 285 6.3838 0.00000 286 6.4357 0.00000 287 6.6533 0.00000 288 6.7246 0.00000 289 6.8167 0.00000 290 6.8842 0.00000 291 6.9205 0.00000 292 6.9540 0.00000 293 7.0764 0.00000 294 7.1650 0.00000 295 7.1768 0.00000 296 7.1899 0.00000 297 7.2177 0.00000 298 7.2536 0.00000 299 7.2936 0.00000 300 7.3420 0.00000 301 7.4047 0.00000 302 7.5421 0.00000 303 7.5555 0.00000 304 7.6012 0.00000 305 7.6352 0.00000 306 7.6698 0.00000 307 7.7101 0.00000 308 7.7208 0.00000 309 7.7282 0.00000 310 7.7370 0.00000 311 7.8108 0.00000 312 7.8191 0.00000 313 7.8294 0.00000 314 7.8786 0.00000 315 7.8827 0.00000 316 7.9293 0.00000 317 7.9433 0.00000 318 7.9538 0.00000 319 7.9570 0.00000 320 8.0555 0.00000 321 8.0785 0.00000 322 8.1185 0.00000 323 8.2153 0.00000 324 8.2446 0.00000 325 8.2526 0.00000 326 8.2882 0.00000 327 8.2967 0.00000 328 8.3052 0.00000 329 8.3999 0.00000 330 8.4404 0.00000 331 8.4414 0.00000 332 8.4877 0.00000 333 8.5105 0.00000 334 8.5455 0.00000 335 8.5485 0.00000 336 8.5596 0.00000 337 8.5929 0.00000 338 8.6051 0.00000 339 8.6579 0.00000 340 8.6618 0.00000 341 8.7041 0.00000 342 8.7090 0.00000 343 8.7414 0.00000 344 8.8398 0.00000 345 8.8468 0.00000 346 8.8508 0.00000 347 8.8656 0.00000 348 8.9119 0.00000 349 8.9384 0.00000 350 9.0073 0.00000 351 9.0167 0.00000 352 9.0307 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2098 2.00000 2 -28.2098 2.00000 3 -27.8675 2.00000 4 -27.8674 2.00000 5 -27.7697 2.00000 6 -27.7696 2.00000 7 -27.7635 2.00000 8 -27.7635 2.00000 9 -23.5524 2.00000 10 -23.5434 2.00000 11 -23.4877 2.00000 12 -23.4845 2.00000 13 -23.2605 2.00000 14 -23.2549 2.00000 15 -23.1998 2.00000 16 -23.1953 2.00000 17 -20.0630 2.00000 18 -20.0275 2.00000 19 -20.0088 2.00000 20 -19.9558 2.00000 21 -19.9106 2.00000 22 -19.8982 2.00000 23 -19.8831 2.00000 24 -19.8813 2.00000 25 -19.8055 2.00000 26 -19.7919 2.00000 27 -19.7886 2.00000 28 -19.7854 2.00000 29 -19.7002 2.00000 30 -19.6971 2.00000 31 -19.6875 2.00000 32 -19.6852 2.00000 33 -19.6641 2.00000 34 -19.6456 2.00000 35 -19.6407 2.00000 36 -19.6315 2.00000 37 -19.4026 2.00000 38 -19.3657 2.00000 39 -19.3552 2.00000 40 -19.3482 2.00000 41 -19.3176 2.00000 42 -19.3168 2.00000 43 -19.3028 2.00000 44 -19.2993 2.00000 45 -19.2797 2.00000 46 -19.2696 2.00000 47 -19.2168 2.00000 48 -19.2061 2.00000 49 -19.1935 2.00000 50 -19.1495 2.00000 51 -19.1052 2.00000 52 -19.0846 2.00000 53 -19.0764 2.00000 54 -19.0704 2.00000 55 -19.0175 2.00000 56 -19.0160 2.00000 57 -19.0154 2.00000 58 -19.0020 2.00000 59 -18.9678 2.00000 60 -18.9476 2.00000 61 -18.9112 2.00000 62 -18.8875 2.00000 63 -13.5208 2.00000 64 -13.5203 2.00000 65 -12.9793 2.00000 66 -12.9739 2.00000 67 -12.9046 2.00000 68 -12.9037 2.00000 69 -12.8409 2.00000 70 -12.8360 2.00000 71 -11.7144 2.00000 72 -11.7137 2.00000 73 -11.7108 2.00000 74 -11.7091 2.00000 75 -11.6867 2.00000 76 -11.6862 2.00000 77 -11.4015 2.00000 78 -11.3978 2.00000 79 -11.3731 2.00000 80 -11.3688 2.00000 81 -11.3636 2.00000 82 -11.3626 2.00000 83 -11.3448 2.00000 84 -11.3388 2.00000 85 -11.3143 2.00000 86 -11.3104 2.00000 87 -11.2859 2.00000 88 -11.2815 2.00000 89 -11.2581 2.00000 90 -11.2555 2.00000 91 -11.2553 2.00000 92 -11.2541 2.00000 93 -11.2436 2.00000 94 -11.2414 2.00000 95 -9.5523 2.00000 96 -9.3637 2.00000 97 -9.3481 2.00000 98 -9.2812 2.00000 99 -9.1728 2.00000 100 -9.0803 2.00000 101 -9.0625 2.00000 102 -8.9040 2.00000 103 -8.0586 2.00000 104 -8.0305 2.00000 105 -7.9760 2.00000 106 -7.8396 2.00000 107 -7.8311 2.00000 108 -7.8171 2.00000 109 -7.7530 2.00000 110 -7.7275 2.00000 111 -7.7092 2.00000 112 -7.6555 2.00000 113 -7.6184 2.00000 114 -7.6094 2.00000 115 -7.6053 2.00000 116 -7.5645 2.00000 117 -7.5161 2.00000 118 -7.4957 2.00000 119 -7.4531 2.00000 120 -7.4351 2.00000 121 -7.4256 2.00000 122 -7.3108 2.00000 123 -7.3058 2.00000 124 -7.2294 2.00000 125 -7.1864 2.00000 126 -7.0906 2.00000 127 -7.0240 2.00000 128 -7.0126 2.00000 129 -6.8700 2.00000 130 -6.8595 2.00000 131 -6.8217 2.00000 132 -6.7771 2.00000 133 -6.7017 2.00000 134 -6.6989 2.00000 135 -6.6761 2.00000 136 -6.6403 2.00000 137 -6.5206 2.00000 138 -6.4915 2.00000 139 -6.4703 2.00000 140 -6.4289 2.00000 141 -6.4177 2.00000 142 -6.3023 2.00000 143 -6.3003 2.00000 144 -6.2681 2.00000 145 -6.0892 2.00000 146 -6.0776 2.00000 147 -5.8896 2.00000 148 -5.8529 2.00000 149 -5.4986 2.00000 150 -5.4308 2.00000 151 -5.2949 2.00000 152 -5.2767 2.00000 153 -5.1159 2.00000 154 -5.0455 2.00000 155 -4.9988 2.00000 156 -4.9742 2.00000 157 -4.9497 2.00000 158 -4.8013 2.00000 159 -4.6985 2.00000 160 -4.6580 2.00000 161 -4.6465 2.00000 162 -4.6058 2.00000 163 -4.5866 2.00000 164 -4.4997 2.00000 165 -4.4596 2.00000 166 -4.4246 2.00000 167 -4.3860 2.00000 168 -4.3585 2.00000 169 -3.9152 2.00000 170 -3.9081 2.00000 171 -3.8632 2.00000 172 -3.7547 2.00000 173 -3.7289 2.00000 174 -3.7067 2.00000 175 -3.6150 2.00000 176 -3.5902 2.00000 177 -3.5319 2.00000 178 -3.4694 2.00000 179 -3.4647 2.00000 180 -3.4499 2.00000 181 -3.4447 2.00000 182 -3.3735 2.00000 183 -3.3484 2.00000 184 -3.3413 2.00000 185 -3.3111 2.00000 186 -3.3111 2.00000 187 -3.2717 2.00000 188 -3.2642 2.00000 189 -3.2602 2.00000 190 -3.2168 2.00000 191 -3.2022 2.00000 192 -3.1818 2.00000 193 -3.1464 2.00000 194 -3.0913 2.00000 195 -3.0799 2.00000 196 -3.0349 2.00000 197 -3.0169 2.00000 198 -3.0028 2.00000 199 -2.9492 2.00000 200 -2.9193 2.00000 201 -2.8729 2.00000 202 -2.7972 2.00000 203 -2.7808 2.00000 204 -2.7722 2.00000 205 -2.7547 2.00000 206 -2.7524 2.00000 207 -2.6870 2.00000 208 -2.6713 2.00000 209 -2.5420 2.00000 210 -2.5260 2.00000 211 -2.4304 2.00000 212 -2.3877 2.00000 213 -2.3821 2.00000 214 -2.3543 2.00000 215 -2.3310 2.00000 216 -2.3162 2.00000 217 -2.2822 2.00000 218 -2.1541 2.00000 219 -2.1475 2.00000 220 -2.1244 2.00000 221 -2.0940 2.00000 222 -2.0724 2.00000 223 -2.0224 2.00000 224 -1.9435 2.00000 225 -1.9160 2.00000 226 -1.9147 2.00000 227 -1.9132 2.00000 228 -1.9122 2.00000 229 -1.6651 2.00000 230 -1.6555 2.00000 231 -1.6494 2.00000 232 -1.6408 2.00000 233 -1.6388 2.00000 234 -1.6052 2.00000 235 -1.5518 2.00000 236 -1.5381 2.00000 237 -1.4489 2.00000 238 -1.4270 2.00000 239 -1.4019 2.00000 240 -1.3418 2.00000 241 -1.3238 2.00000 242 -1.2983 2.00000 243 -1.2977 2.00000 244 -1.2869 2.00000 245 -1.2687 2.00000 246 -1.2426 2.00000 247 -1.2109 2.00000 248 -1.1976 2.00000 249 -1.1877 2.00000 250 -1.1571 2.00000 251 -1.1297 2.00000 252 -1.1143 2.00000 253 -1.1053 2.00000 254 -1.0850 2.00000 255 -1.0795 2.00000 256 -1.0614 2.00000 257 -1.0545 2.00000 258 -1.0471 2.00000 259 -1.0412 2.00000 260 -1.0107 2.00000 261 -1.0051 2.00000 262 -0.9978 2.00000 263 -0.9770 2.00000 264 -0.9654 2.00000 265 -0.9622 2.00000 266 -0.9583 2.00000 267 -0.9106 2.00000 268 -0.8967 2.00000 269 -0.8903 2.00000 270 -0.8572 2.00000 271 -0.8436 2.00000 272 -0.8089 2.00000 273 -0.7990 2.00000 274 -0.7966 2.00000 275 -0.7338 2.00000 276 -0.7019 2.00000 277 -0.6987 2.00000 278 -0.6903 2.00000 279 -0.4939 2.00000 280 -0.4723 2.00000 281 5.0524 0.00000 282 5.2609 0.00000 283 6.0214 0.00000 284 6.0454 0.00000 285 6.1318 0.00000 286 6.2549 0.00000 287 6.4082 0.00000 288 6.5916 0.00000 289 6.5948 0.00000 290 6.6596 0.00000 291 6.8501 0.00000 292 6.8619 0.00000 293 6.8966 0.00000 294 6.9901 0.00000 295 7.1054 0.00000 296 7.1423 0.00000 297 7.1908 0.00000 298 7.1926 0.00000 299 7.2177 0.00000 300 7.3870 0.00000 301 7.4205 0.00000 302 7.4629 0.00000 303 7.5326 0.00000 304 7.5800 0.00000 305 7.6202 0.00000 306 7.6296 0.00000 307 7.6777 0.00000 308 7.7233 0.00000 309 7.7645 0.00000 310 7.8452 0.00000 311 7.8539 0.00000 312 7.8772 0.00000 313 7.8787 0.00000 314 7.8991 0.00000 315 7.9165 0.00000 316 7.9834 0.00000 317 8.0327 0.00000 318 8.0781 0.00000 319 8.0787 0.00000 320 8.1129 0.00000 321 8.1690 0.00000 322 8.1861 0.00000 323 8.2303 0.00000 324 8.2315 0.00000 325 8.3145 0.00000 326 8.3178 0.00000 327 8.3554 0.00000 328 8.3884 0.00000 329 8.3919 0.00000 330 8.4073 0.00000 331 8.4149 0.00000 332 8.5308 0.00000 333 8.5706 0.00000 334 8.5879 0.00000 335 8.6005 0.00000 336 8.6298 0.00000 337 8.6332 0.00000 338 8.6935 0.00000 339 8.6986 0.00000 340 8.7058 0.00000 341 8.7186 0.00000 342 8.7710 0.00000 343 8.7717 0.00000 344 8.7836 0.00000 345 8.8890 0.00000 346 8.8928 0.00000 347 8.9062 0.00000 348 8.9169 0.00000 349 8.9469 0.00000 350 8.9615 0.00000 351 9.0393 0.00000 352 9.0422 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2098 2.00000 2 -28.2098 2.00000 3 -27.8675 2.00000 4 -27.8674 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7635 2.00000 8 -27.7635 2.00000 9 -23.5517 2.00000 10 -23.5442 2.00000 11 -23.4884 2.00000 12 -23.4837 2.00000 13 -23.2610 2.00000 14 -23.2544 2.00000 15 -23.1994 2.00000 16 -23.1958 2.00000 17 -20.0626 2.00000 18 -20.0275 2.00000 19 -20.0093 2.00000 20 -19.9561 2.00000 21 -19.9075 2.00000 22 -19.8966 2.00000 23 -19.8852 2.00000 24 -19.8838 2.00000 25 -19.7999 2.00000 26 -19.7936 2.00000 27 -19.7898 2.00000 28 -19.7886 2.00000 29 -19.6992 2.00000 30 -19.6990 2.00000 31 -19.6882 2.00000 32 -19.6837 2.00000 33 -19.6624 2.00000 34 -19.6465 2.00000 35 -19.6432 2.00000 36 -19.6290 2.00000 37 -19.4000 2.00000 38 -19.3680 2.00000 39 -19.3552 2.00000 40 -19.3496 2.00000 41 -19.3220 2.00000 42 -19.3124 2.00000 43 -19.3016 2.00000 44 -19.3009 2.00000 45 -19.2795 2.00000 46 -19.2689 2.00000 47 -19.2227 2.00000 48 -19.2020 2.00000 49 -19.1850 2.00000 50 -19.1559 2.00000 51 -19.1056 2.00000 52 -19.0841 2.00000 53 -19.0770 2.00000 54 -19.0697 2.00000 55 -19.0183 2.00000 56 -19.0167 2.00000 57 -19.0146 2.00000 58 -19.0012 2.00000 59 -18.9678 2.00000 60 -18.9475 2.00000 61 -18.9112 2.00000 62 -18.8877 2.00000 63 -13.5206 2.00000 64 -13.5204 2.00000 65 -12.9769 2.00000 66 -12.9765 2.00000 67 -12.9043 2.00000 68 -12.9039 2.00000 69 -12.8384 2.00000 70 -12.8383 2.00000 71 -11.7144 2.00000 72 -11.7140 2.00000 73 -11.7102 2.00000 74 -11.7096 2.00000 75 -11.6865 2.00000 76 -11.6863 2.00000 77 -11.3998 2.00000 78 -11.3998 2.00000 79 -11.3724 2.00000 80 -11.3721 2.00000 81 -11.3615 2.00000 82 -11.3612 2.00000 83 -11.3426 2.00000 84 -11.3425 2.00000 85 -11.3122 2.00000 86 -11.3121 2.00000 87 -11.2837 2.00000 88 -11.2836 2.00000 89 -11.2570 2.00000 90 -11.2568 2.00000 91 -11.2549 2.00000 92 -11.2548 2.00000 93 -11.2424 2.00000 94 -11.2423 2.00000 95 -9.5522 2.00000 96 -9.3632 2.00000 97 -9.3472 2.00000 98 -9.2741 2.00000 99 -9.1747 2.00000 100 -9.0889 2.00000 101 -9.0651 2.00000 102 -8.8991 2.00000 103 -8.0586 2.00000 104 -8.0285 2.00000 105 -7.9785 2.00000 106 -7.8465 2.00000 107 -7.8376 2.00000 108 -7.7855 2.00000 109 -7.7561 2.00000 110 -7.7283 2.00000 111 -7.7211 2.00000 112 -7.6974 2.00000 113 -7.6280 2.00000 114 -7.5905 2.00000 115 -7.5734 2.00000 116 -7.5403 2.00000 117 -7.5231 2.00000 118 -7.5051 2.00000 119 -7.4581 2.00000 120 -7.4348 2.00000 121 -7.4102 2.00000 122 -7.3172 2.00000 123 -7.3127 2.00000 124 -7.2321 2.00000 125 -7.1959 2.00000 126 -7.0833 2.00000 127 -7.0236 2.00000 128 -7.0086 2.00000 129 -6.8804 2.00000 130 -6.8567 2.00000 131 -6.8199 2.00000 132 -6.7859 2.00000 133 -6.7041 2.00000 134 -6.6828 2.00000 135 -6.6746 2.00000 136 -6.6687 2.00000 137 -6.5076 2.00000 138 -6.4760 2.00000 139 -6.4532 2.00000 140 -6.4500 2.00000 141 -6.4145 2.00000 142 -6.3026 2.00000 143 -6.2899 2.00000 144 -6.2856 2.00000 145 -6.0888 2.00000 146 -6.0764 2.00000 147 -5.8802 2.00000 148 -5.8631 2.00000 149 -5.4754 2.00000 150 -5.4408 2.00000 151 -5.3015 2.00000 152 -5.2925 2.00000 153 -5.0813 2.00000 154 -5.0764 2.00000 155 -5.0143 2.00000 156 -4.9755 2.00000 157 -4.8782 2.00000 158 -4.8636 2.00000 159 -4.6678 2.00000 160 -4.6525 2.00000 161 -4.6424 2.00000 162 -4.6216 2.00000 163 -4.5560 2.00000 164 -4.5470 2.00000 165 -4.4601 2.00000 166 -4.4299 2.00000 167 -4.3903 2.00000 168 -4.3548 2.00000 169 -3.9192 2.00000 170 -3.9167 2.00000 171 -3.8513 2.00000 172 -3.7340 2.00000 173 -3.7320 2.00000 174 -3.7163 2.00000 175 -3.6222 2.00000 176 -3.5787 2.00000 177 -3.5162 2.00000 178 -3.4782 2.00000 179 -3.4681 2.00000 180 -3.4623 2.00000 181 -3.4554 2.00000 182 -3.3618 2.00000 183 -3.3487 2.00000 184 -3.3483 2.00000 185 -3.3202 2.00000 186 -3.2935 2.00000 187 -3.2907 2.00000 188 -3.2579 2.00000 189 -3.2382 2.00000 190 -3.2168 2.00000 191 -3.1991 2.00000 192 -3.1743 2.00000 193 -3.1560 2.00000 194 -3.0692 2.00000 195 -3.0689 2.00000 196 -3.0579 2.00000 197 -3.0042 2.00000 198 -2.9885 2.00000 199 -2.9295 2.00000 200 -2.9233 2.00000 201 -2.8684 2.00000 202 -2.8646 2.00000 203 -2.7895 2.00000 204 -2.7733 2.00000 205 -2.7529 2.00000 206 -2.7282 2.00000 207 -2.6927 2.00000 208 -2.6829 2.00000 209 -2.5352 2.00000 210 -2.5066 2.00000 211 -2.4233 2.00000 212 -2.3992 2.00000 213 -2.3670 2.00000 214 -2.3607 2.00000 215 -2.3371 2.00000 216 -2.3068 2.00000 217 -2.2884 2.00000 218 -2.1727 2.00000 219 -2.1660 2.00000 220 -2.0969 2.00000 221 -2.0894 2.00000 222 -2.0738 2.00000 223 -2.0293 2.00000 224 -1.9414 2.00000 225 -1.9309 2.00000 226 -1.9240 2.00000 227 -1.9192 2.00000 228 -1.9031 2.00000 229 -1.6709 2.00000 230 -1.6520 2.00000 231 -1.6462 2.00000 232 -1.6417 2.00000 233 -1.6212 2.00000 234 -1.6044 2.00000 235 -1.5572 2.00000 236 -1.5262 2.00000 237 -1.4593 2.00000 238 -1.4241 2.00000 239 -1.4019 2.00000 240 -1.3435 2.00000 241 -1.3248 2.00000 242 -1.3030 2.00000 243 -1.2962 2.00000 244 -1.2850 2.00000 245 -1.2622 2.00000 246 -1.2448 2.00000 247 -1.2350 2.00000 248 -1.1920 2.00000 249 -1.1677 2.00000 250 -1.1459 2.00000 251 -1.1431 2.00000 252 -1.1303 2.00000 253 -1.1138 2.00000 254 -1.1096 2.00000 255 -1.0961 2.00000 256 -1.0565 2.00000 257 -1.0462 2.00000 258 -1.0239 2.00000 259 -1.0131 2.00000 260 -1.0104 2.00000 261 -0.9817 2.00000 262 -0.9790 2.00000 263 -0.9673 2.00000 264 -0.9617 2.00000 265 -0.9568 2.00000 266 -0.9463 2.00000 267 -0.9435 2.00000 268 -0.9228 2.00000 269 -0.8767 2.00000 270 -0.8654 2.00000 271 -0.8365 2.00000 272 -0.8358 2.00000 273 -0.7985 2.00000 274 -0.7950 2.00000 275 -0.7619 2.00000 276 -0.7111 2.00000 277 -0.6951 2.00000 278 -0.6487 2.00000 279 -0.4952 2.00000 280 -0.4865 2.00000 281 5.2285 0.00000 282 5.5163 0.00000 283 5.5867 0.00000 284 5.6662 0.00000 285 6.1922 0.00000 286 6.2513 0.00000 287 6.4257 0.00000 288 6.5807 0.00000 289 6.5890 0.00000 290 6.7105 0.00000 291 6.8883 0.00000 292 6.9064 0.00000 293 7.0207 0.00000 294 7.1267 0.00000 295 7.1549 0.00000 296 7.1670 0.00000 297 7.1966 0.00000 298 7.2862 0.00000 299 7.3207 0.00000 300 7.3444 0.00000 301 7.4284 0.00000 302 7.4617 0.00000 303 7.4642 0.00000 304 7.6091 0.00000 305 7.6336 0.00000 306 7.6345 0.00000 307 7.7055 0.00000 308 7.7155 0.00000 309 7.7228 0.00000 310 7.7555 0.00000 311 7.8266 0.00000 312 7.8650 0.00000 313 7.8717 0.00000 314 7.9039 0.00000 315 7.9544 0.00000 316 7.9856 0.00000 317 8.0019 0.00000 318 8.0144 0.00000 319 8.0695 0.00000 320 8.0952 0.00000 321 8.1536 0.00000 322 8.2064 0.00000 323 8.2415 0.00000 324 8.2475 0.00000 325 8.2694 0.00000 326 8.3060 0.00000 327 8.3223 0.00000 328 8.3467 0.00000 329 8.3874 0.00000 330 8.4100 0.00000 331 8.4494 0.00000 332 8.4512 0.00000 333 8.4627 0.00000 334 8.5433 0.00000 335 8.5778 0.00000 336 8.6111 0.00000 337 8.6301 0.00000 338 8.6502 0.00000 339 8.6664 0.00000 340 8.7309 0.00000 341 8.7477 0.00000 342 8.7927 0.00000 343 8.8409 0.00000 344 8.8707 0.00000 345 8.8867 0.00000 346 8.9095 0.00000 347 8.9479 0.00000 348 8.9619 0.00000 349 8.9808 0.00000 350 9.0162 0.00000 351 9.0292 0.00000 352 9.0634 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2098 2.00000 2 -28.2098 2.00000 3 -27.8675 2.00000 4 -27.8674 2.00000 5 -27.7697 2.00000 6 -27.7696 2.00000 7 -27.7635 2.00000 8 -27.7635 2.00000 9 -23.5509 2.00000 10 -23.5449 2.00000 11 -23.4892 2.00000 12 -23.4829 2.00000 13 -23.2614 2.00000 14 -23.2540 2.00000 15 -23.1989 2.00000 16 -23.1962 2.00000 17 -20.0628 2.00000 18 -20.0278 2.00000 19 -20.0090 2.00000 20 -19.9545 2.00000 21 -19.9043 2.00000 22 -19.8977 2.00000 23 -19.8901 2.00000 24 -19.8835 2.00000 25 -19.7949 2.00000 26 -19.7934 2.00000 27 -19.7923 2.00000 28 -19.7901 2.00000 29 -19.7004 2.00000 30 -19.6985 2.00000 31 -19.6898 2.00000 32 -19.6813 2.00000 33 -19.6613 2.00000 34 -19.6496 2.00000 35 -19.6436 2.00000 36 -19.6268 2.00000 37 -19.3972 2.00000 38 -19.3697 2.00000 39 -19.3554 2.00000 40 -19.3511 2.00000 41 -19.3269 2.00000 42 -19.3080 2.00000 43 -19.3038 2.00000 44 -19.2987 2.00000 45 -19.2795 2.00000 46 -19.2685 2.00000 47 -19.2280 2.00000 48 -19.1936 2.00000 49 -19.1825 2.00000 50 -19.1594 2.00000 51 -19.1067 2.00000 52 -19.0843 2.00000 53 -19.0776 2.00000 54 -19.0694 2.00000 55 -19.0187 2.00000 56 -19.0180 2.00000 57 -19.0135 2.00000 58 -19.0005 2.00000 59 -18.9678 2.00000 60 -18.9474 2.00000 61 -18.9112 2.00000 62 -18.8879 2.00000 63 -13.5210 2.00000 64 -13.5200 2.00000 65 -12.9790 2.00000 66 -12.9743 2.00000 67 -12.9051 2.00000 68 -12.9030 2.00000 69 -12.8409 2.00000 70 -12.8358 2.00000 71 -11.7143 2.00000 72 -11.7141 2.00000 73 -11.7114 2.00000 74 -11.7085 2.00000 75 -11.6866 2.00000 76 -11.6863 2.00000 77 -11.4014 2.00000 78 -11.3979 2.00000 79 -11.3727 2.00000 80 -11.3695 2.00000 81 -11.3642 2.00000 82 -11.3621 2.00000 83 -11.3456 2.00000 84 -11.3383 2.00000 85 -11.3139 2.00000 86 -11.3112 2.00000 87 -11.2862 2.00000 88 -11.2811 2.00000 89 -11.2583 2.00000 90 -11.2559 2.00000 91 -11.2551 2.00000 92 -11.2538 2.00000 93 -11.2436 2.00000 94 -11.2412 2.00000 95 -9.5519 2.00000 96 -9.3624 2.00000 97 -9.3462 2.00000 98 -9.2664 2.00000 99 -9.1788 2.00000 100 -9.0922 2.00000 101 -9.0718 2.00000 102 -8.8942 2.00000 103 -8.0596 2.00000 104 -8.0272 2.00000 105 -7.9806 2.00000 106 -7.8567 2.00000 107 -7.8225 2.00000 108 -7.7816 2.00000 109 -7.7585 2.00000 110 -7.7582 2.00000 111 -7.7188 2.00000 112 -7.6568 2.00000 113 -7.6291 2.00000 114 -7.6086 2.00000 115 -7.5849 2.00000 116 -7.5532 2.00000 117 -7.4998 2.00000 118 -7.4772 2.00000 119 -7.4610 2.00000 120 -7.4342 2.00000 121 -7.4160 2.00000 122 -7.3407 2.00000 123 -7.3077 2.00000 124 -7.2464 2.00000 125 -7.1837 2.00000 126 -7.0754 2.00000 127 -7.0209 2.00000 128 -6.9976 2.00000 129 -6.8847 2.00000 130 -6.8785 2.00000 131 -6.8139 2.00000 132 -6.7471 2.00000 133 -6.7402 2.00000 134 -6.7401 2.00000 135 -6.6657 2.00000 136 -6.6342 2.00000 137 -6.4850 2.00000 138 -6.4737 2.00000 139 -6.4587 2.00000 140 -6.4515 2.00000 141 -6.4135 2.00000 142 -6.3119 2.00000 143 -6.3017 2.00000 144 -6.2686 2.00000 145 -6.1019 2.00000 146 -6.0602 2.00000 147 -5.8749 2.00000 148 -5.8736 2.00000 149 -5.4927 2.00000 150 -5.3842 2.00000 151 -5.3365 2.00000 152 -5.2894 2.00000 153 -5.0987 2.00000 154 -5.0660 2.00000 155 -5.0178 2.00000 156 -4.9678 2.00000 157 -4.9389 2.00000 158 -4.7968 2.00000 159 -4.6675 2.00000 160 -4.6464 2.00000 161 -4.6406 2.00000 162 -4.6277 2.00000 163 -4.5905 2.00000 164 -4.5332 2.00000 165 -4.4538 2.00000 166 -4.4379 2.00000 167 -4.3864 2.00000 168 -4.3605 2.00000 169 -3.9201 2.00000 170 -3.9090 2.00000 171 -3.8670 2.00000 172 -3.7515 2.00000 173 -3.7276 2.00000 174 -3.6884 2.00000 175 -3.6076 2.00000 176 -3.5658 2.00000 177 -3.5051 2.00000 178 -3.4997 2.00000 179 -3.4790 2.00000 180 -3.4695 2.00000 181 -3.4322 2.00000 182 -3.3951 2.00000 183 -3.3646 2.00000 184 -3.3296 2.00000 185 -3.2874 2.00000 186 -3.2862 2.00000 187 -3.2851 2.00000 188 -3.2518 2.00000 189 -3.2382 2.00000 190 -3.2181 2.00000 191 -3.2149 2.00000 192 -3.1704 2.00000 193 -3.1554 2.00000 194 -3.0885 2.00000 195 -3.0874 2.00000 196 -3.0687 2.00000 197 -3.0020 2.00000 198 -2.9651 2.00000 199 -2.9428 2.00000 200 -2.9100 2.00000 201 -2.8611 2.00000 202 -2.8553 2.00000 203 -2.8005 2.00000 204 -2.7777 2.00000 205 -2.7517 2.00000 206 -2.7100 2.00000 207 -2.6890 2.00000 208 -2.6767 2.00000 209 -2.5709 2.00000 210 -2.4890 2.00000 211 -2.4191 2.00000 212 -2.3999 2.00000 213 -2.3775 2.00000 214 -2.3468 2.00000 215 -2.3323 2.00000 216 -2.3155 2.00000 217 -2.2881 2.00000 218 -2.1758 2.00000 219 -2.1425 2.00000 220 -2.1143 2.00000 221 -2.0918 2.00000 222 -2.0868 2.00000 223 -2.0314 2.00000 224 -1.9570 2.00000 225 -1.9270 2.00000 226 -1.9221 2.00000 227 -1.9159 2.00000 228 -1.9123 2.00000 229 -1.6677 2.00000 230 -1.6566 2.00000 231 -1.6441 2.00000 232 -1.6383 2.00000 233 -1.6086 2.00000 234 -1.6047 2.00000 235 -1.5477 2.00000 236 -1.5247 2.00000 237 -1.4467 2.00000 238 -1.4292 2.00000 239 -1.3967 2.00000 240 -1.3772 2.00000 241 -1.3299 2.00000 242 -1.3143 2.00000 243 -1.3033 2.00000 244 -1.2978 2.00000 245 -1.2791 2.00000 246 -1.2621 2.00000 247 -1.1995 2.00000 248 -1.1975 2.00000 249 -1.1547 2.00000 250 -1.1480 2.00000 251 -1.1332 2.00000 252 -1.1307 2.00000 253 -1.0982 2.00000 254 -1.0712 2.00000 255 -1.0659 2.00000 256 -1.0541 2.00000 257 -1.0504 2.00000 258 -1.0407 2.00000 259 -1.0400 2.00000 260 -1.0164 2.00000 261 -0.9919 2.00000 262 -0.9907 2.00000 263 -0.9737 2.00000 264 -0.9641 2.00000 265 -0.9610 2.00000 266 -0.9380 2.00000 267 -0.9158 2.00000 268 -0.9052 2.00000 269 -0.8803 2.00000 270 -0.8670 2.00000 271 -0.8428 2.00000 272 -0.8349 2.00000 273 -0.8004 2.00000 274 -0.7932 2.00000 275 -0.7786 2.00000 276 -0.7214 2.00000 277 -0.6884 2.00000 278 -0.6532 2.00000 279 -0.4869 2.00000 280 -0.4853 2.00000 281 5.3210 0.00000 282 5.5256 0.00000 283 5.7478 0.00000 284 5.7835 0.00000 285 5.8586 0.00000 286 5.9906 0.00000 287 6.1885 0.00000 288 6.4849 0.00000 289 6.8012 0.00000 290 6.8187 0.00000 291 6.9600 0.00000 292 7.0487 0.00000 293 7.0738 0.00000 294 7.1530 0.00000 295 7.1593 0.00000 296 7.1954 0.00000 297 7.2138 0.00000 298 7.2554 0.00000 299 7.2978 0.00000 300 7.4011 0.00000 301 7.4316 0.00000 302 7.5186 0.00000 303 7.5777 0.00000 304 7.5788 0.00000 305 7.5996 0.00000 306 7.6642 0.00000 307 7.6940 0.00000 308 7.7172 0.00000 309 7.7190 0.00000 310 7.8181 0.00000 311 7.8382 0.00000 312 7.8404 0.00000 313 7.8609 0.00000 314 7.9298 0.00000 315 7.9319 0.00000 316 7.9601 0.00000 317 8.0098 0.00000 318 8.0455 0.00000 319 8.0463 0.00000 320 8.0835 0.00000 321 8.0950 0.00000 322 8.1467 0.00000 323 8.1733 0.00000 324 8.2234 0.00000 325 8.2412 0.00000 326 8.2756 0.00000 327 8.2768 0.00000 328 8.3434 0.00000 329 8.3852 0.00000 330 8.4233 0.00000 331 8.4370 0.00000 332 8.4622 0.00000 333 8.5116 0.00000 334 8.5617 0.00000 335 8.5747 0.00000 336 8.6038 0.00000 337 8.6360 0.00000 338 8.6459 0.00000 339 8.6849 0.00000 340 8.6932 0.00000 341 8.7383 0.00000 342 8.7386 0.00000 343 8.7543 0.00000 344 8.8645 0.00000 345 8.8653 0.00000 346 8.9539 0.00000 347 8.9818 0.00000 348 8.9886 0.00000 349 9.0357 0.00000 350 9.0371 0.00000 351 9.0801 0.00000 352 9.0904 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 -14.711 0.100 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.100 -2.126 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.785 0.000 -0.000 -16.537 0.000 -0.000 -0.000 -0.001 0.000 -16.788 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.786 -0.000 0.000 -16.539 -0.000 -0.000 -16.537 0.000 -0.000 -16.286 0.000 -0.000 -0.000 -0.001 0.000 -16.540 0.000 0.000 -16.288 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.287 -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 -0.001 -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 -0.011 -0.024 0.000 0.012 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.208 0.000 0.068 0.017 -0.000 -0.060 -0.004 -0.000 -0.000 -0.001 -0.002 0.001 -0.000 0.000 3.235 0.000 0.000 -1.230 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.011 0.068 0.000 3.069 -0.037 -0.000 -1.095 0.039 0.000 -0.000 0.029 -0.013 -0.005 -0.024 0.017 0.000 -0.037 3.221 -0.000 0.039 -1.228 0.000 0.000 -0.018 -0.010 -0.008 0.000 -0.000 -1.230 -0.000 -0.000 1.237 0.000 0.000 -0.025 -0.005 -0.000 -0.000 -0.000 0.012 -0.060 -0.000 -1.095 0.039 0.000 1.132 -0.040 -0.000 0.000 -0.024 0.013 0.004 0.024 -0.004 -0.000 0.039 -1.228 0.000 -0.040 1.247 -0.000 -0.000 0.014 0.009 0.009 -0.000 -0.000 0.031 0.000 0.000 -0.025 -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 0.029 -0.018 -0.000 -0.024 0.014 -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 -0.008 -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: 2926522 Edisp (eV): -12.38800 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.90046 1133.90046 1133.90046 Ewald -5211.46288 -8249.49640 -7148.86707 -0.00006 0.00007 385.13422 Hartree 6000.59031 3968.10771 4402.36352 0.00002 -0.00001 268.20911 E(xc) -2508.73344 -2513.52477 -2509.70018 0.00005 0.00000 1.14866 Local -9051.23603 -4203.07109 -5513.76303 0.00054 -0.00003 -635.86832 n-local -684.00166 -693.70941 -683.46671 0.00419 -0.00317 -2.38833 augment 156.91383 170.81537 155.41214 -0.00041 -0.00002 -0.36976 Kinetic 10178.24168 10402.10658 10177.19633 0.06689 -0.00073 -16.52609 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97107 -14.97080 -13.71326 -0.00000 0.00000 0.43136 ------------------------------------------------------------------------------------- Total 0.24121 0.15764 -0.63780 0.00000 0.00000 -0.22915 in kB 0.25377 0.16585 -0.67104 0.00000 0.00000 -0.24109 external pressure = -0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1522.83 direct lattice vectors reciprocal lattice vectors 19.897402173 -0.000000000 -0.219384306 0.050311401 -0.062466673 0.004859874 9.948701087 8.004268106 -0.109692148 -0.000000000 0.124933346 -0.000000000 -0.924599351 0.000000000 9.571830540 0.001153127 -0.000000000 0.104584612 length of vectors 19.898611577 12.769377181 9.616383096 0.080355091 0.124933346 0.104590969 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.430E-05 0.539E+02 0.126E+03 -.216E-05 -.543E+02 0.551E+00 0.299E-13 0.340E+00 -.229E-02 -.347E-07 0.351E-02 0.127E+03 -.430E-05 -.539E+02 -.126E+03 0.216E-05 0.543E+02 -.551E+00 -.299E-13 -.340E+00 0.229E-02 0.347E-07 -.351E-02 -.141E+03 0.380E-06 0.633E+02 0.140E+03 0.224E-05 -.635E+02 0.534E+00 0.124E-13 0.140E+00 -.307E-03 0.147E-07 -.226E-03 0.141E+03 -.380E-06 -.633E+02 -.140E+03 -.224E-05 0.635E+02 -.534E+00 -.124E-13 -.140E+00 0.307E-03 -.147E-07 0.226E-03 -.350E+02 -.738E+02 -.636E+02 0.345E+02 0.732E+02 0.642E+02 0.508E+00 0.523E+00 -.401E+00 -.482E-03 0.230E-02 -.114E-02 0.350E+02 -.738E+02 0.636E+02 -.345E+02 0.732E+02 -.642E+02 -.508E+00 0.523E+00 0.401E+00 0.482E-03 0.230E-02 0.114E-02 0.350E+02 0.738E+02 0.636E+02 -.345E+02 -.732E+02 -.642E+02 -.508E+00 -.523E+00 0.401E+00 0.482E-03 -.230E-02 0.114E-02 -.350E+02 0.738E+02 -.636E+02 0.345E+02 -.732E+02 0.642E+02 0.508E+00 -.523E+00 -.401E+00 -.482E-03 -.230E-02 -.114E-02 -.889E-11 -.105E-12 -.737E-12 -.462E-13 -.140E-12 -.339E-13 -.517E-25 -.145E-24 0.207E-24 -.380E-13 -.328E-12 -.232E-11 0.104E-13 -.695E-13 -.993E-14 -.103E-12 0.183E-11 -.994E-13 0.132E-24 -.137E-24 -.258E-25 0.194E-11 0.458E-12 -.616E-12 -.126E-14 0.706E-15 -.187E-13 -.153E-12 -.111E-12 -.223E-13 -.517E-25 0.948E-25 0.000E+00 -.137E-11 -.122E-11 -.450E-11 0.262E-11 0.942E-12 -.198E-11 -.551E-13 0.203E-12 -.919E-13 0.155E-24 0.468E-25 0.000E+00 -.126E-11 -.281E-12 0.138E-11 -.496E+00 0.273E+00 0.141E+01 0.499E+00 -.118E+00 -.172E+01 -.381E-02 -.154E+00 0.305E+00 -.133E-03 0.465E-03 -.255E-03 0.496E+00 0.273E+00 -.141E+01 -.499E+00 -.118E+00 0.172E+01 0.381E-02 -.154E+00 -.305E+00 0.133E-03 0.465E-03 0.255E-03 0.496E+00 -.273E+00 -.141E+01 -.499E+00 0.118E+00 0.172E+01 0.381E-02 0.154E+00 -.305E+00 0.133E-03 -.465E-03 0.255E-03 -.496E+00 -.273E+00 0.141E+01 0.499E+00 0.118E+00 -.172E+01 -.381E-02 0.154E+00 0.305E+00 -.133E-03 -.465E-03 -.255E-03 -.525E+02 0.518E+01 -.637E+01 0.516E+02 -.711E+01 0.686E+01 0.944E+00 0.195E+01 -.515E+00 0.134E-02 0.347E-02 0.508E-04 0.525E+02 0.518E+01 0.637E+01 -.516E+02 -.711E+01 -.686E+01 -.944E+00 0.195E+01 0.515E+00 -.134E-02 0.347E-02 -.508E-04 0.525E+02 -.518E+01 0.637E+01 -.516E+02 0.711E+01 -.686E+01 -.944E+00 -.195E+01 0.515E+00 -.134E-02 -.347E-02 -.508E-04 -.525E+02 -.518E+01 -.637E+01 0.516E+02 0.711E+01 0.686E+01 0.944E+00 -.195E+01 -.515E+00 0.134E-02 -.347E-02 0.508E-04 0.522E+02 -.493E+01 0.112E+02 -.548E+02 0.651E+01 -.112E+02 0.258E+01 -.154E+01 0.495E-02 -.835E-03 0.845E-03 0.127E-02 -.522E+02 -.493E+01 -.112E+02 0.548E+02 0.651E+01 0.112E+02 -.258E+01 -.154E+01 -.495E-02 0.835E-03 0.845E-03 -.127E-02 -.522E+02 0.493E+01 -.112E+02 0.548E+02 -.651E+01 0.112E+02 -.258E+01 0.154E+01 -.495E-02 0.835E-03 -.845E-03 -.127E-02 0.522E+02 0.493E+01 0.112E+02 -.548E+02 -.651E+01 -.112E+02 0.258E+01 0.154E+01 0.495E-02 -.835E-03 -.845E-03 0.127E-02 0.864E+01 -.120E-05 -.547E+02 -.901E+01 -.657E-06 0.549E+02 0.368E+00 -.209E-13 -.241E+00 0.583E-02 -.636E-08 -.354E-02 -.864E+01 0.120E-05 0.547E+02 0.901E+01 0.657E-06 -.549E+02 -.368E+00 0.209E-13 0.241E+00 -.583E-02 0.638E-08 0.354E-02 0.352E+02 -.491E-06 0.719E+02 -.358E+02 0.257E-05 -.723E+02 0.621E+00 0.395E-13 0.451E+00 -.309E-02 0.189E-07 -.103E-01 -.352E+02 0.491E-06 -.719E+02 0.358E+02 -.257E-05 0.723E+02 -.621E+00 -.395E-13 -.451E+00 0.309E-02 -.189E-07 0.103E-01 0.207E+02 -.815E+02 0.311E+02 -.209E+02 0.817E+02 -.315E+02 0.252E+00 -.141E+00 0.396E+00 0.164E-02 -.145E-02 0.937E-03 -.207E+02 -.815E+02 -.311E+02 0.209E+02 0.817E+02 0.315E+02 -.252E+00 -.141E+00 -.396E+00 -.164E-02 -.145E-02 -.937E-03 -.207E+02 0.815E+02 -.311E+02 0.209E+02 -.817E+02 0.315E+02 -.252E+00 0.141E+00 -.396E+00 -.164E-02 0.145E-02 -.937E-03 0.207E+02 0.815E+02 0.311E+02 -.209E+02 -.817E+02 -.315E+02 0.252E+00 0.141E+00 0.396E+00 0.164E-02 0.145E-02 0.937E-03 0.230E+02 -.228E+03 0.100E+03 -.328E+02 0.264E+03 -.120E+03 0.991E+01 -.354E+02 0.201E+02 0.189E-02 0.769E-02 -.161E-02 -.230E+02 -.228E+03 -.100E+03 0.328E+02 0.264E+03 0.120E+03 -.991E+01 -.354E+02 -.201E+02 -.189E-02 0.769E-02 0.161E-02 -.230E+02 0.228E+03 -.100E+03 0.328E+02 -.264E+03 0.120E+03 -.991E+01 0.354E+02 -.201E+02 -.189E-02 -.769E-02 0.161E-02 0.230E+02 0.228E+03 0.100E+03 -.328E+02 -.264E+03 -.120E+03 0.991E+01 0.354E+02 0.201E+02 0.189E-02 -.769E-02 -.161E-02 0.113E+02 0.234E+03 0.111E+03 -.199E+02 -.270E+03 -.133E+03 0.855E+01 0.361E+02 0.223E+02 0.384E-02 -.554E-03 -.185E-02 -.113E+02 0.234E+03 -.111E+03 0.199E+02 -.270E+03 0.133E+03 -.855E+01 0.361E+02 -.223E+02 -.384E-02 -.554E-03 0.185E-02 -.113E+02 -.234E+03 -.111E+03 0.199E+02 0.270E+03 0.133E+03 -.855E+01 -.361E+02 -.223E+02 -.384E-02 0.554E-03 0.185E-02 0.113E+02 -.234E+03 0.111E+03 -.199E+02 0.270E+03 -.133E+03 0.855E+01 -.361E+02 0.223E+02 0.384E-02 0.554E-03 -.185E-02 0.367E+02 0.149E+02 -.234E+03 -.510E+02 -.167E+02 0.275E+03 0.143E+02 0.182E+01 -.410E+02 -.217E-03 0.482E-02 -.229E-02 -.367E+02 0.149E+02 0.234E+03 0.510E+02 -.167E+02 -.275E+03 -.143E+02 0.182E+01 0.410E+02 0.217E-03 0.482E-02 0.229E-02 -.367E+02 -.149E+02 0.234E+03 0.510E+02 0.167E+02 -.275E+03 -.143E+02 -.182E+01 0.410E+02 0.217E-03 -.482E-02 0.229E-02 0.367E+02 -.149E+02 -.234E+03 -.510E+02 0.167E+02 0.275E+03 0.143E+02 -.182E+01 -.410E+02 -.217E-03 -.482E-02 -.229E-02 -.115E+02 -.202E+03 0.996E+02 0.322E+01 0.236E+03 -.116E+03 0.828E+01 -.340E+02 0.165E+02 0.175E-02 0.639E-02 0.237E-06 0.115E+02 -.202E+03 -.996E+02 -.322E+01 0.236E+03 0.116E+03 -.828E+01 -.340E+02 -.165E+02 -.175E-02 0.639E-02 -.220E-06 0.115E+02 0.202E+03 -.996E+02 -.322E+01 -.236E+03 0.116E+03 -.828E+01 0.340E+02 -.165E+02 -.175E-02 -.639E-02 -.237E-06 -.115E+02 0.202E+03 0.996E+02 0.322E+01 -.236E+03 -.116E+03 0.828E+01 0.340E+02 0.165E+02 0.175E-02 -.639E-02 0.220E-06 0.690E+01 0.194E+03 0.104E+03 -.173E+02 -.226E+03 -.120E+03 0.105E+02 0.321E+02 0.161E+02 -.132E-02 0.937E-03 -.101E-02 -.690E+01 0.194E+03 -.104E+03 0.173E+02 -.226E+03 0.120E+03 -.105E+02 0.321E+02 -.161E+02 0.132E-02 0.937E-03 0.101E-02 -.690E+01 -.194E+03 -.104E+03 0.173E+02 0.226E+03 0.120E+03 -.105E+02 -.321E+02 -.161E+02 0.132E-02 -.937E-03 0.101E-02 0.690E+01 -.194E+03 0.104E+03 -.173E+02 0.226E+03 -.120E+03 0.105E+02 -.321E+02 0.161E+02 -.132E-02 -.937E-03 -.101E-02 0.248E+02 -.143E+02 -.223E+03 -.374E+02 0.160E+02 0.262E+03 0.126E+02 -.168E+01 -.389E+02 0.323E-04 0.378E-02 -.503E-02 -.248E+02 -.143E+02 0.223E+03 0.374E+02 0.160E+02 -.262E+03 -.126E+02 -.168E+01 0.389E+02 -.323E-04 0.378E-02 0.503E-02 -.248E+02 0.143E+02 0.223E+03 0.374E+02 -.160E+02 -.262E+03 -.126E+02 0.168E+01 0.389E+02 -.323E-04 -.378E-02 0.503E-02 0.248E+02 0.143E+02 -.223E+03 -.374E+02 -.160E+02 0.262E+03 0.126E+02 0.168E+01 -.389E+02 0.323E-04 -.378E-02 -.503E-02 -.246E+03 -.467E+02 -.140E+02 0.286E+03 0.531E+02 0.181E+02 -.403E+02 -.638E+01 -.413E+01 -.426E-02 0.374E-02 0.193E-02 0.246E+03 -.467E+02 0.140E+02 -.286E+03 0.531E+02 -.181E+02 0.403E+02 -.638E+01 0.413E+01 0.426E-02 0.374E-02 -.193E-02 0.246E+03 0.467E+02 0.140E+02 -.286E+03 -.531E+02 -.181E+02 0.403E+02 0.638E+01 0.413E+01 0.426E-02 -.374E-02 -.193E-02 -.246E+03 0.467E+02 -.140E+02 0.286E+03 -.531E+02 0.181E+02 -.403E+02 0.638E+01 -.413E+01 -.426E-02 -.374E-02 0.193E-02 -.279E+03 0.178E+02 -.136E+01 0.326E+03 -.197E+02 0.237E+01 -.470E+02 0.186E+01 -.104E+01 -.651E-02 0.152E-02 -.340E-02 0.279E+03 0.178E+02 0.136E+01 -.326E+03 -.197E+02 -.237E+01 0.470E+02 0.186E+01 0.104E+01 0.651E-02 0.152E-02 0.340E-02 0.279E+03 -.178E+02 0.136E+01 -.326E+03 0.197E+02 -.237E+01 0.470E+02 -.186E+01 0.104E+01 0.651E-02 -.152E-02 0.340E-02 -.279E+03 -.178E+02 -.136E+01 0.326E+03 0.197E+02 0.237E+01 -.470E+02 -.186E+01 -.104E+01 -.651E-02 -.152E-02 -.340E-02 -.118E+02 -.641E-05 -.122E+03 -.303E+01 0.248E-05 0.903E+02 0.148E+02 0.279E-11 0.319E+02 0.131E-01 -.223E-07 -.158E-01 0.118E+02 0.641E-05 0.122E+03 0.303E+01 -.248E-05 -.903E+02 -.148E+02 -.279E-11 -.319E+02 -.131E-01 0.223E-07 0.158E-01 -.565E+00 0.969E-06 -.109E+03 -.349E+01 -.210E-05 0.758E+02 0.406E+01 0.289E-11 0.330E+02 -.113E-02 -.162E-07 -.138E-02 0.565E+00 -.969E-06 0.109E+03 0.349E+01 0.210E-05 -.758E+02 -.406E+01 -.289E-11 -.330E+02 0.113E-02 0.162E-07 0.138E-02 0.271E+02 0.531E+02 -.170E+01 -.317E+02 -.212E+02 -.838E+01 0.456E+01 -.319E+02 0.101E+02 -.380E-02 -.459E-02 -.133E-01 -.271E+02 0.531E+02 0.170E+01 0.317E+02 -.212E+02 0.838E+01 -.456E+01 -.319E+02 -.101E+02 0.380E-02 -.459E-02 0.133E-01 -.271E+02 -.531E+02 0.170E+01 0.317E+02 0.212E+02 0.838E+01 -.456E+01 0.319E+02 -.101E+02 0.380E-02 0.459E-02 0.133E-01 0.271E+02 -.531E+02 -.170E+01 -.317E+02 0.212E+02 -.838E+01 0.456E+01 0.319E+02 0.101E+02 -.380E-02 0.459E-02 -.133E-01 0.199E+02 -.108E+03 0.154E+03 -.552E+02 0.101E+03 -.172E+03 0.353E+02 0.634E+01 0.180E+02 0.115E-02 0.755E-02 -.604E-02 -.199E+02 -.108E+03 -.154E+03 0.552E+02 0.101E+03 0.172E+03 -.353E+02 0.634E+01 -.180E+02 -.115E-02 0.755E-02 0.604E-02 -.199E+02 0.108E+03 -.154E+03 0.552E+02 -.101E+03 0.172E+03 -.353E+02 -.634E+01 -.180E+02 -.115E-02 -.755E-02 0.604E-02 0.199E+02 0.108E+03 0.154E+03 -.552E+02 -.101E+03 -.172E+03 0.353E+02 -.634E+01 0.180E+02 0.115E-02 -.755E-02 -.604E-02 0.221E+02 0.100E+03 0.119E+03 -.590E+02 -.875E+02 -.123E+03 0.368E+02 -.124E+02 0.389E+01 -.527E-02 -.203E-02 0.117E-01 -.221E+02 0.100E+03 -.119E+03 0.590E+02 -.875E+02 0.123E+03 -.368E+02 -.124E+02 -.389E+01 0.527E-02 -.203E-02 -.117E-01 -.221E+02 -.100E+03 -.119E+03 0.590E+02 0.875E+02 0.123E+03 -.368E+02 0.124E+02 -.389E+01 0.527E-02 0.203E-02 -.117E-01 0.221E+02 -.100E+03 0.119E+03 -.590E+02 0.875E+02 -.123E+03 0.368E+02 0.124E+02 0.389E+01 -.527E-02 0.203E-02 0.117E-01 -.181E+02 0.337E+02 -.282E+02 0.397E+02 -.118E+02 0.412E+02 -.216E+02 -.220E+02 -.130E+02 0.403E-02 0.723E-02 -.365E-02 0.181E+02 0.337E+02 0.282E+02 -.397E+02 -.118E+02 -.412E+02 0.216E+02 -.220E+02 0.130E+02 -.403E-02 0.723E-02 0.365E-02 0.181E+02 -.337E+02 0.282E+02 -.397E+02 0.118E+02 -.412E+02 0.216E+02 0.220E+02 0.130E+02 -.403E-02 -.723E-02 0.365E-02 -.181E+02 -.337E+02 -.282E+02 0.397E+02 0.118E+02 0.412E+02 -.216E+02 0.220E+02 -.130E+02 0.403E-02 -.723E-02 -.365E-02 0.344E+02 -.373E-05 -.527E+02 -.627E+02 0.116E-07 0.298E+02 0.283E+02 0.201E-11 0.229E+02 -.868E-02 -.106E-07 0.689E-02 -.344E+02 0.373E-05 0.527E+02 0.627E+02 -.116E-07 -.298E+02 -.283E+02 -.201E-11 -.229E+02 0.868E-02 0.106E-07 -.689E-02 -.736E+02 -.152E-05 -.349E+02 0.815E+02 0.541E-06 0.362E+02 -.787E+01 -.111E-12 -.125E+01 0.447E-05 -.583E-09 -.109E-02 0.736E+02 0.152E-05 0.349E+02 -.815E+02 -.541E-06 -.362E+02 0.787E+01 0.111E-12 0.125E+01 -.447E-05 0.584E-09 0.109E-02 0.290E+02 0.703E-08 -.947E+02 -.327E+02 0.429E-06 0.102E+03 0.378E+01 -.659E-12 -.756E+01 0.327E-03 -.421E-07 0.174E-03 -.290E+02 -.703E-08 0.947E+02 0.327E+02 -.429E-06 -.102E+03 -.378E+01 0.659E-12 0.756E+01 -.327E-03 0.421E-07 -.174E-03 -.533E+02 -.110E-05 -.393E+02 0.600E+02 -.180E-06 0.422E+02 -.676E+01 -.252E-12 -.287E+01 -.296E-03 -.275E-08 0.487E-04 0.533E+02 0.110E-05 0.393E+02 -.600E+02 0.180E-06 -.422E+02 0.676E+01 0.252E-12 0.287E+01 0.296E-03 0.276E-08 -.487E-04 0.482E+02 -.303E-06 -.894E+02 -.534E+02 0.587E-07 0.961E+02 0.521E+01 -.579E-12 -.664E+01 -.153E-03 -.695E-10 -.148E-03 -.482E+02 0.303E-06 0.894E+02 0.534E+02 -.587E-07 -.961E+02 -.521E+01 0.579E-12 0.664E+01 0.153E-03 0.694E-10 0.148E-03 -.351E+02 0.277E+02 -.493E+02 0.394E+02 -.296E+02 0.546E+02 -.432E+01 0.193E+01 -.523E+01 0.459E-03 -.406E-03 -.150E-03 0.351E+02 0.277E+02 0.493E+02 -.394E+02 -.296E+02 -.546E+02 0.432E+01 0.193E+01 0.523E+01 -.459E-03 -.406E-03 0.150E-03 0.351E+02 -.277E+02 0.493E+02 -.394E+02 0.296E+02 -.546E+02 0.432E+01 -.193E+01 0.523E+01 -.459E-03 0.406E-03 0.150E-03 -.351E+02 -.277E+02 -.493E+02 0.394E+02 0.296E+02 0.546E+02 -.432E+01 -.193E+01 -.523E+01 0.459E-03 0.406E-03 -.150E-03 0.419E+02 0.648E+02 0.196E+02 -.461E+02 -.709E+02 -.215E+02 0.422E+01 0.608E+01 0.191E+01 0.231E-03 0.576E-03 -.765E-03 -.419E+02 0.648E+02 -.196E+02 0.461E+02 -.709E+02 0.215E+02 -.422E+01 0.608E+01 -.191E+01 -.231E-03 0.576E-03 0.765E-03 -.419E+02 -.648E+02 -.196E+02 0.461E+02 0.709E+02 0.215E+02 -.422E+01 -.608E+01 -.191E+01 -.231E-03 -.576E-03 0.765E-03 0.419E+02 -.648E+02 0.196E+02 -.461E+02 0.709E+02 -.215E+02 0.422E+01 -.608E+01 0.191E+01 0.231E-03 -.576E-03 -.765E-03 -.625E+02 -.184E+02 0.470E+02 0.695E+02 0.181E+02 -.507E+02 -.695E+01 0.396E+00 0.364E+01 -.351E-03 0.380E-03 -.251E-03 0.625E+02 -.184E+02 -.470E+02 -.695E+02 0.181E+02 0.507E+02 0.695E+01 0.396E+00 -.364E+01 0.351E-03 0.380E-03 0.251E-03 0.625E+02 0.184E+02 -.470E+02 -.695E+02 -.181E+02 0.507E+02 0.695E+01 -.396E+00 -.364E+01 0.351E-03 -.380E-03 0.251E-03 -.625E+02 0.184E+02 0.470E+02 0.695E+02 -.181E+02 -.507E+02 -.695E+01 -.396E+00 0.364E+01 -.351E-03 -.380E-03 -.251E-03 -.199E+02 -.454E+02 -.241E+02 0.213E+02 0.489E+02 0.310E+02 -.136E+01 -.352E+01 -.688E+01 0.501E-05 0.105E-02 -.110E-03 0.199E+02 -.454E+02 0.241E+02 -.213E+02 0.489E+02 -.310E+02 0.136E+01 -.352E+01 0.688E+01 -.503E-05 0.105E-02 0.110E-03 0.199E+02 0.454E+02 0.241E+02 -.213E+02 -.489E+02 -.310E+02 0.136E+01 0.352E+01 0.688E+01 -.501E-05 -.105E-02 0.110E-03 -.199E+02 0.454E+02 -.241E+02 0.213E+02 -.489E+02 0.310E+02 -.136E+01 0.352E+01 -.688E+01 0.503E-05 -.105E-02 -.110E-03 -.530E+02 0.271E+02 0.653E+02 0.586E+02 -.277E+02 -.715E+02 -.565E+01 0.540E+00 0.617E+01 0.430E-03 -.234E-03 0.461E-03 0.530E+02 0.271E+02 -.653E+02 -.586E+02 -.277E+02 0.715E+02 0.565E+01 0.540E+00 -.617E+01 -.430E-03 -.234E-03 -.461E-03 0.530E+02 -.271E+02 -.653E+02 -.586E+02 0.277E+02 0.715E+02 0.565E+01 -.540E+00 -.617E+01 -.430E-03 0.234E-03 -.461E-03 -.530E+02 -.271E+02 0.653E+02 0.586E+02 0.277E+02 -.715E+02 -.565E+01 -.540E+00 0.617E+01 0.430E-03 0.234E-03 0.461E-03 -.304E+02 0.489E+02 -.235E+02 0.331E+02 -.528E+02 0.298E+02 -.264E+01 0.389E+01 -.639E+01 -.670E-03 0.200E-03 0.323E-03 0.304E+02 0.489E+02 0.235E+02 -.331E+02 -.528E+02 -.298E+02 0.264E+01 0.389E+01 0.639E+01 0.670E-03 0.200E-03 -.323E-03 0.304E+02 -.489E+02 0.235E+02 -.331E+02 0.528E+02 -.298E+02 0.264E+01 -.389E+01 0.639E+01 0.670E-03 -.200E-03 -.323E-03 -.304E+02 -.489E+02 -.235E+02 0.331E+02 0.528E+02 0.298E+02 -.264E+01 -.389E+01 -.639E+01 -.670E-03 -.200E-03 0.323E-03 -.262E+01 0.802E+02 -.259E+01 0.329E+01 -.879E+02 0.195E+01 -.708E+00 0.768E+01 0.635E+00 0.439E-03 0.422E-04 -.242E-03 0.262E+01 0.802E+02 0.259E+01 -.329E+01 -.879E+02 -.195E+01 0.708E+00 0.768E+01 -.635E+00 -.439E-03 0.421E-04 0.242E-03 0.262E+01 -.802E+02 0.259E+01 -.329E+01 0.879E+02 -.195E+01 0.708E+00 -.768E+01 -.635E+00 -.439E-03 -.422E-04 0.242E-03 -.262E+01 -.802E+02 -.259E+01 0.329E+01 0.879E+02 0.195E+01 -.708E+00 -.768E+01 0.635E+00 0.439E-03 -.421E-04 -.242E-03 0.463E+02 -.113E+02 0.214E+02 -.531E+02 0.131E+02 -.252E+02 0.677E+01 -.183E+01 0.380E+01 0.448E-03 0.659E-03 0.116E-03 -.463E+02 -.113E+02 -.214E+02 0.531E+02 0.131E+02 0.252E+02 -.677E+01 -.183E+01 -.380E+01 -.448E-03 0.659E-03 -.116E-03 -.463E+02 0.113E+02 -.214E+02 0.531E+02 -.131E+02 0.252E+02 -.677E+01 0.183E+01 -.380E+01 -.448E-03 -.659E-03 -.116E-03 0.463E+02 0.113E+02 0.214E+02 -.531E+02 -.131E+02 -.252E+02 0.677E+01 0.183E+01 0.380E+01 0.448E-03 -.659E-03 0.116E-03 -.594E+02 0.391E-06 0.155E+02 0.664E+02 0.168E-06 -.179E+02 -.707E+01 0.213E-12 0.246E+01 -.249E-04 0.340E-09 0.151E-03 0.594E+02 -.391E-06 -.155E+02 -.664E+02 -.168E-06 0.179E+02 0.707E+01 -.213E-12 -.246E+01 0.249E-04 -.339E-09 -.151E-03 0.134E+02 -.102E-06 -.800E+02 -.138E+02 -.120E-07 0.882E+02 0.424E+00 -.710E-12 -.813E+01 -.741E-03 0.734E-08 -.435E-03 -.134E+02 0.102E-06 0.800E+02 0.138E+02 0.120E-07 -.882E+02 -.424E+00 0.710E-12 0.813E+01 0.741E-03 -.734E-08 0.435E-03 ----------------------------------------------------------------------------------------------- -.266E-10 0.100E-10 -.266E-09 -.298E-12 0.401E-12 0.284E-13 0.178E-14 0.229E-13 0.888E-14 -.123E-10 0.119E-10 0.811E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43999 0.00000 3.87498 0.011106 -0.000000 -0.002601 5.53281 0.00000 5.47747 -0.011106 0.000000 0.002601 2.92428 0.00000 8.85338 0.002743 0.000000 0.002488 16.04852 0.00000 0.49906 -0.002743 -0.000000 -0.002488 23.00682 4.92372 7.79075 0.003181 0.002934 -0.000001 15.86339 4.92372 1.34231 -0.003181 0.002934 0.000001 5.91469 3.08055 1.45200 -0.003181 -0.002934 0.000001 13.05812 3.08055 7.90045 0.003181 -0.002934 -0.000001 9.48640 0.00000 4.67622 -0.000000 -0.000000 0.000000 0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.51205 4.00213 4.73107 -0.000000 -0.000000 0.000000 14.46075 4.00213 4.62138 -0.000000 -0.000000 0.000000 19.70215 4.01283 2.14630 -0.001295 -0.018309 -0.004838 19.16805 4.01283 6.98676 0.001295 -0.018309 0.004838 9.21935 3.99144 7.09645 0.001295 0.018309 0.004838 9.75345 3.99144 2.25599 -0.001295 0.018309 -0.004838 21.33347 5.26434 4.71193 0.006929 0.019400 -0.011323 17.53674 5.26434 4.42114 -0.006929 0.019400 0.011323 7.58803 2.73993 4.53083 -0.006929 -0.019400 0.011323 11.38477 2.73993 4.82162 0.006929 -0.019400 -0.011323 17.04381 2.74955 9.26293 0.004147 0.030331 -0.002772 21.82639 2.74955 -0.12987 -0.004147 0.030331 0.002772 11.87769 5.25472 -0.02017 -0.004147 -0.030331 0.002772 7.09511 5.25472 9.37262 0.004147 -0.030331 -0.002772 3.91050 0.00000 2.54088 0.002583 0.000000 0.006961 15.06230 0.00000 6.81157 -0.002583 -0.000000 -0.006961 2.23282 0.00000 5.75139 0.019059 0.000000 0.011830 16.73999 0.00000 3.60105 -0.019059 -0.000000 -0.011830 23.43392 6.21236 1.02841 -0.004759 -0.001650 -0.004242 15.43628 6.21236 8.10465 0.004759 -0.001650 0.004242 5.48758 1.79191 8.21434 0.004759 0.001650 0.004242 13.48522 1.79191 1.13810 -0.004759 0.001650 -0.004242 20.44112 3.86422 8.57222 -0.006956 -0.014790 -0.000931 18.42908 3.86422 0.56085 0.006956 -0.014790 0.000931 8.48038 4.14005 0.67054 0.006956 0.014790 0.000931 10.49242 4.14005 8.68191 -0.006956 0.014790 -0.000931 20.92925 4.15599 3.81897 -0.001035 0.013307 0.015968 17.94096 4.15599 5.31409 0.001035 0.013307 -0.015968 7.99226 3.84828 5.42379 0.001035 -0.013307 -0.015968 10.98055 3.84828 3.92866 -0.001035 -0.013307 0.015968 20.74902 5.08043 6.05486 -0.000461 -0.000851 -0.008492 18.12118 5.08043 3.07820 0.000461 -0.000851 0.008492 8.17248 2.92384 3.18789 0.000461 0.000851 0.008492 10.80032 2.92384 6.16455 -0.000461 0.000851 -0.008492 20.89167 6.57766 4.11991 -0.008503 -0.027398 0.009235 17.97853 6.57766 5.01315 0.008503 -0.027398 -0.009235 8.02983 1.42661 5.12284 0.008503 0.027398 -0.009235 10.94297 1.42661 4.22960 -0.008503 0.027398 0.009235 20.38028 1.45107 8.86470 -0.008992 -0.006801 -0.004383 18.48993 1.45107 0.26837 0.008992 -0.006801 0.004383 8.54122 6.55320 0.37806 0.008992 0.006801 0.004383 10.43158 6.55320 8.97439 -0.008992 0.006801 -0.004383 21.29199 2.95203 1.24808 -0.006728 -0.006423 -0.015051 17.57822 2.95203 7.88498 0.006728 -0.006423 0.015051 7.62951 5.05223 7.99467 0.006728 0.006423 0.015051 11.34329 5.05223 1.35778 -0.006728 0.006423 -0.015051 22.82023 5.33672 4.81948 -0.003900 -0.006097 0.003552 16.04998 5.33672 4.31358 0.003900 -0.006097 -0.003552 6.10128 2.66755 4.42327 0.003900 0.006097 -0.003552 12.87152 2.66755 4.92917 -0.003900 0.006097 0.003552 3.39837 2.68798 0.10703 0.019389 -0.001654 0.001144 15.57443 2.68798 9.24542 -0.019389 -0.001654 -0.001144 25.52313 5.31629 9.13572 -0.019389 0.001654 -0.001144 13.34707 5.31629 -0.00266 0.019389 0.001654 0.001144 0.76107 0.00000 1.93014 0.002916 0.000000 0.065891 18.21173 0.00000 7.42230 -0.002916 -0.000000 -0.065891 10.01455 0.00000 6.63750 -0.003692 0.000000 0.017504 8.95825 0.00000 2.71494 0.003692 -0.000000 -0.017504 3.64104 2.72588 6.10315 -0.006241 0.005908 0.012914 15.33176 2.72588 3.24929 0.006241 0.005908 -0.012914 25.28046 5.27839 3.13960 0.006241 -0.005908 -0.012914 13.58974 5.27839 5.99346 -0.006241 -0.005908 0.012914 20.43193 5.83292 1.47876 0.009848 0.000525 0.003978 18.43827 5.83292 7.65431 -0.009848 0.000525 -0.003978 8.48957 2.17134 7.76400 -0.009848 -0.000525 -0.003978 10.48323 2.17134 1.58845 0.009848 -0.000525 0.003978 19.81674 2.18304 6.22063 0.006784 0.033929 0.023584 19.05346 2.18304 2.91244 -0.006784 0.033929 -0.023584 9.10476 5.82122 3.02213 -0.006784 -0.033929 -0.023584 9.86804 5.82122 6.33032 0.006784 -0.033929 0.023584 3.61040 3.00086 3.18260 0.005516 -0.012666 0.004099 15.36240 3.00086 6.16985 -0.005516 -0.012666 -0.004099 25.31110 5.00340 6.06016 -0.005516 0.012666 -0.004099 13.55910 5.00340 3.07290 0.005516 0.012666 0.004099 12.28032 0.00000 7.92946 0.004530 -0.000000 -0.001256 6.69249 0.00000 1.42299 -0.004530 0.000000 0.001256 1.73110 0.00000 2.09939 -0.039188 -0.000000 -0.006866 17.24170 0.00000 7.25306 0.039188 0.000000 0.006866 0.33680 0.00000 2.80552 0.005369 -0.000000 -0.049254 18.63601 0.00000 6.54692 -0.005369 0.000000 0.049254 10.92871 0.00000 7.04173 0.009055 -0.000000 -0.016706 8.04409 0.00000 2.31072 -0.009055 0.000000 0.016706 9.41828 0.00000 7.40470 -0.008183 -0.000000 -0.006869 9.55453 0.00000 1.94775 0.008183 0.000000 0.006869 4.25252 2.42776 6.84408 0.001553 -0.004090 -0.003245 14.72028 2.42776 2.50836 -0.001553 -0.004090 0.003245 24.66898 5.57651 2.39867 -0.001553 0.004090 0.003245 14.20122 5.57651 6.73439 0.001553 0.004090 -0.003245 3.10680 1.92449 5.86496 0.007390 -0.006024 0.009609 15.86600 1.92449 3.48749 -0.007390 -0.006024 -0.009609 25.81470 6.07978 3.37779 -0.007390 0.006024 -0.009609 13.05550 6.07978 5.75527 0.007390 0.006024 0.009609 21.31813 5.78569 1.04284 -0.003386 -0.000521 0.000460 17.55208 5.78569 8.09022 0.003386 -0.000521 -0.000460 7.60338 2.21858 8.19991 0.003386 0.000521 -0.000460 11.36942 2.21858 1.15253 -0.003386 0.000521 0.000460 20.62581 6.27235 2.34295 -0.010209 0.003680 -0.000324 18.24439 6.27235 6.79011 0.010209 0.003680 0.000324 8.29569 1.73191 6.89981 0.010209 -0.003680 0.000324 10.67711 1.73191 2.45264 -0.010209 -0.003680 -0.000324 20.49074 2.11683 5.51940 -0.000811 0.002412 -0.004555 18.37946 2.11683 3.61366 0.000811 0.002412 0.004555 8.43076 5.88744 3.72336 0.000811 -0.002412 0.004555 10.54204 5.88744 5.62909 -0.000811 -0.002412 -0.004555 20.16891 1.69687 7.00501 0.006020 -0.011301 -0.027571 18.70129 1.69687 2.12805 -0.006020 -0.011301 0.027571 8.75259 6.30740 2.23775 -0.006020 0.011301 0.027571 10.22021 6.30740 7.11470 0.006020 0.011301 -0.027571 3.69239 2.01858 3.09553 -0.003879 0.006263 0.003606 15.28041 2.01858 6.25692 0.003879 0.006263 -0.003606 25.22911 5.98569 6.14722 0.003879 -0.006263 -0.003606 13.64109 5.98569 2.98584 -0.003879 -0.006263 0.003606 22.66792 3.21519 2.49100 0.003548 -0.005692 0.005091 16.20229 3.21519 6.64207 -0.003548 -0.005692 -0.005091 6.25359 4.78907 6.75176 -0.003548 0.005692 -0.005091 12.71922 4.78907 2.60069 0.003548 0.005692 0.005091 13.22751 0.00000 7.63219 -0.003578 0.000000 0.002268 5.74530 0.00000 1.72025 0.003578 -0.000000 -0.002268 12.25636 0.00000 8.91030 0.009173 -0.000000 -0.013309 6.71644 0.00000 0.44215 -0.009173 0.000000 0.013309 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7302449076 eV energy without entropy= -689.7302449076 energy(sigma->0) = -689.73024491 d Force = 0.3577071E-03[ 0.339E-03, 0.377E-03] d Energy = 0.3941209E-03-0.364E-04 d Force =-0.6161889E-01[-0.616E-01,-0.616E-01] d Ewald =-0.1318972E+00 0.703E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000394 1 .order -0.000394 -0.000410 -0.000378 (g-gl).g = 0.321E-02 g.g = 0.349E-02 gl.gl = 0.192E-02 g(Force) = 0.328E-02 g(Stress)= 0.216E-03 ortho = 0.148E-03 gamma = 1.67295 trial = 0.10966 opt step = 0.43864 (harmonic = 1.40437) maximal distance =0.00340373 next E = -689.732478 (d E = -0.00263) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6072548E-03 (-0.3804848E-01) number of electron 560.0000018 magnetization augmentation part 35.0901204 magnetization free energy = -0.677342854378E+03 energy without entropy= -0.677342854378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.6860831E-03 (-0.8192940E-03) number of electron 560.0000018 magnetization augmentation part 35.0897170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8867 0.8867 free energy = -0.677343540461E+03 energy without entropy= -0.677343540461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5462790E-04 (-0.1689632E-04) number of electron 560.0000018 magnetization augmentation part 35.0894128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5243 1.0015 2.0471 free energy = -0.677343485833E+03 energy without entropy= -0.677343485833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2099446E-04 (-0.1497622E-04) number of electron 560.0000018 magnetization augmentation part 35.0893663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 2.2856 0.8950 0.8950 free energy = -0.677343464839E+03 energy without entropy= -0.677343464839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) : 0.3039750E-06 (-0.2428038E-05) number of electron 560.0000018 magnetization augmentation part 35.0893663 magnetization free energy = -0.677343464535E+03 energy without entropy= -0.677343464535E+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 -35.4930 2 -35.4930 3 -35.1312 4 -35.1312 5 -35.0398 6 -35.0398 7 -35.0398 8 -35.0398 9 -39.0993 10 -39.1678 11 -39.0287 12 -39.0287 13 -39.0362 14 -39.0362 15 -39.0362 16 -39.0362 17 -95.1293 18 -95.1293 19 -95.1293 20 -95.1293 21 -94.8526 22 -94.8526 23 -94.8526 24 -94.8526 25 -93.8616 26 -93.8616 27 -93.3299 28 -93.3299 29 -93.2232 30 -93.2232 31 -93.2232 32 -93.2232 33 -74.4158 34 -74.4158 35 -74.4158 36 -74.4158 37 -74.6232 38 -74.6232 39 -74.6232 40 -74.6232 41 -74.6178 42 -74.6178 43 -74.6178 44 -74.6178 45 -74.8068 46 -74.8068 47 -74.8068 48 -74.8068 49 -74.6000 50 -74.6000 51 -74.6000 52 -74.6000 53 -74.5060 54 -74.5060 55 -74.5060 56 -74.5060 57 -74.7010 58 -74.7010 59 -74.7010 60 -74.7010 61 -74.1782 62 -74.1782 63 -74.1782 64 -74.1782 65 -75.1708 66 -75.1708 67 -74.8536 68 -74.8536 69 -75.0878 70 -75.0878 71 -75.0878 72 -75.0878 73 -74.8594 74 -74.8594 75 -74.8594 76 -74.8594 77 -75.2830 78 -75.2830 79 -75.2830 80 -75.2830 81 -75.1152 82 -75.1152 83 -75.1152 84 -75.1152 85 -75.0507 86 -75.0507 87 -38.6830 88 -38.6830 89 -39.0680 90 -39.0680 91 -38.0084 92 -38.0084 93 -38.9368 94 -38.9368 95 -38.2451 96 -38.2451 97 -38.2451 98 -38.2451 99 -38.5556 100 -38.5556 101 -38.5556 102 -38.5556 103 -38.2654 104 -38.2654 105 -38.2654 106 -38.2654 107 -38.4936 108 -38.4936 109 -38.4936 110 -38.4936 111 -39.0381 112 -39.0380 113 -39.0381 114 -39.0380 115 -38.7354 116 -38.7354 117 -38.7354 118 -38.7354 119 -38.6129 120 -38.6129 121 -38.6129 122 -38.6129 123 -38.4609 124 -38.4609 125 -38.4609 126 -38.4609 127 -38.5599 128 -38.5599 129 -38.7225 130 -38.7225 E-fermi : -0.2259 XC(G=0): -8.5480 alpha+bet : -7.7363 Fermi energy: -0.2258815422 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2104 2.00000 2 -28.2104 2.00000 3 -27.8657 2.00000 4 -27.8656 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7635 2.00000 8 -27.7634 2.00000 9 -23.5532 2.00000 10 -23.5441 2.00000 11 -23.4882 2.00000 12 -23.4851 2.00000 13 -23.2584 2.00000 14 -23.2527 2.00000 15 -23.1979 2.00000 16 -23.1934 2.00000 17 -20.0574 2.00000 18 -20.0325 2.00000 19 -19.9916 2.00000 20 -19.9700 2.00000 21 -19.9186 2.00000 22 -19.8954 2.00000 23 -19.8863 2.00000 24 -19.8843 2.00000 25 -19.8096 2.00000 26 -19.7933 2.00000 27 -19.7912 2.00000 28 -19.7887 2.00000 29 -19.7009 2.00000 30 -19.6972 2.00000 31 -19.6818 2.00000 32 -19.6777 2.00000 33 -19.6687 2.00000 34 -19.6473 2.00000 35 -19.6457 2.00000 36 -19.6376 2.00000 37 -19.4096 2.00000 38 -19.3676 2.00000 39 -19.3578 2.00000 40 -19.3511 2.00000 41 -19.3179 2.00000 42 -19.3168 2.00000 43 -19.3011 2.00000 44 -19.2973 2.00000 45 -19.2787 2.00000 46 -19.2756 2.00000 47 -19.2184 2.00000 48 -19.2120 2.00000 49 -19.1925 2.00000 50 -19.1493 2.00000 51 -19.1063 2.00000 52 -19.0794 2.00000 53 -19.0732 2.00000 54 -19.0681 2.00000 55 -19.0179 2.00000 56 -19.0150 2.00000 57 -19.0120 2.00000 58 -19.0022 2.00000 59 -18.9667 2.00000 60 -18.9467 2.00000 61 -18.9096 2.00000 62 -18.8857 2.00000 63 -13.5176 2.00000 64 -13.5162 2.00000 65 -12.9782 2.00000 66 -12.9724 2.00000 67 -12.9102 2.00000 68 -12.9076 2.00000 69 -12.8411 2.00000 70 -12.8379 2.00000 71 -11.7140 2.00000 72 -11.7139 2.00000 73 -11.7114 2.00000 74 -11.7096 2.00000 75 -11.6848 2.00000 76 -11.6847 2.00000 77 -11.3993 2.00000 78 -11.3953 2.00000 79 -11.3708 2.00000 80 -11.3666 2.00000 81 -11.3631 2.00000 82 -11.3613 2.00000 83 -11.3431 2.00000 84 -11.3383 2.00000 85 -11.3143 2.00000 86 -11.3105 2.00000 87 -11.2855 2.00000 88 -11.2815 2.00000 89 -11.2589 2.00000 90 -11.2554 2.00000 91 -11.2542 2.00000 92 -11.2541 2.00000 93 -11.2433 2.00000 94 -11.2416 2.00000 95 -9.5994 2.00000 96 -9.4286 2.00000 97 -9.3956 2.00000 98 -9.2427 2.00000 99 -9.2260 2.00000 100 -9.0040 2.00000 101 -8.9959 2.00000 102 -8.8444 2.00000 103 -8.1038 2.00000 104 -7.9738 2.00000 105 -7.8975 2.00000 106 -7.8444 2.00000 107 -7.8327 2.00000 108 -7.8125 2.00000 109 -7.7686 2.00000 110 -7.7505 2.00000 111 -7.7337 2.00000 112 -7.6384 2.00000 113 -7.6370 2.00000 114 -7.6172 2.00000 115 -7.5729 2.00000 116 -7.5533 2.00000 117 -7.5418 2.00000 118 -7.5070 2.00000 119 -7.4717 2.00000 120 -7.4624 2.00000 121 -7.4040 2.00000 122 -7.3234 2.00000 123 -7.3215 2.00000 124 -7.1998 2.00000 125 -7.1301 2.00000 126 -7.1153 2.00000 127 -7.0913 2.00000 128 -7.0184 2.00000 129 -6.9163 2.00000 130 -6.8804 2.00000 131 -6.7810 2.00000 132 -6.7702 2.00000 133 -6.7391 2.00000 134 -6.7223 2.00000 135 -6.6793 2.00000 136 -6.6336 2.00000 137 -6.5274 2.00000 138 -6.5156 2.00000 139 -6.5074 2.00000 140 -6.3899 2.00000 141 -6.3756 2.00000 142 -6.3655 2.00000 143 -6.2414 2.00000 144 -6.2335 2.00000 145 -6.0873 2.00000 146 -6.0846 2.00000 147 -5.8957 2.00000 148 -5.8564 2.00000 149 -5.4918 2.00000 150 -5.4547 2.00000 151 -5.3172 2.00000 152 -5.2965 2.00000 153 -5.0861 2.00000 154 -5.0318 2.00000 155 -5.0236 2.00000 156 -4.9692 2.00000 157 -4.9611 2.00000 158 -4.8044 2.00000 159 -4.6870 2.00000 160 -4.6720 2.00000 161 -4.6707 2.00000 162 -4.5833 2.00000 163 -4.5442 2.00000 164 -4.5031 2.00000 165 -4.4829 2.00000 166 -4.4464 2.00000 167 -4.2991 2.00000 168 -4.2855 2.00000 169 -3.9313 2.00000 170 -3.8535 2.00000 171 -3.8294 2.00000 172 -3.7874 2.00000 173 -3.7569 2.00000 174 -3.7314 2.00000 175 -3.6516 2.00000 176 -3.6172 2.00000 177 -3.6068 2.00000 178 -3.5813 2.00000 179 -3.5406 2.00000 180 -3.4906 2.00000 181 -3.4012 2.00000 182 -3.3967 2.00000 183 -3.3964 2.00000 184 -3.3741 2.00000 185 -3.3312 2.00000 186 -3.3177 2.00000 187 -3.2944 2.00000 188 -3.2580 2.00000 189 -3.2569 2.00000 190 -3.2356 2.00000 191 -3.1772 2.00000 192 -3.1270 2.00000 193 -3.1069 2.00000 194 -3.0848 2.00000 195 -3.0529 2.00000 196 -2.9786 2.00000 197 -2.9767 2.00000 198 -2.9574 2.00000 199 -2.9443 2.00000 200 -2.8917 2.00000 201 -2.8750 2.00000 202 -2.8033 2.00000 203 -2.7393 2.00000 204 -2.7307 2.00000 205 -2.7176 2.00000 206 -2.6925 2.00000 207 -2.6735 2.00000 208 -2.6548 2.00000 209 -2.5430 2.00000 210 -2.5283 2.00000 211 -2.4296 2.00000 212 -2.3978 2.00000 213 -2.3894 2.00000 214 -2.3823 2.00000 215 -2.3149 2.00000 216 -2.3097 2.00000 217 -2.2976 2.00000 218 -2.2435 2.00000 219 -2.2120 2.00000 220 -2.1446 2.00000 221 -2.0822 2.00000 222 -2.0819 2.00000 223 -2.0607 2.00000 224 -1.9286 2.00000 225 -1.9257 2.00000 226 -1.9179 2.00000 227 -1.9052 2.00000 228 -1.8795 2.00000 229 -1.6839 2.00000 230 -1.6796 2.00000 231 -1.6657 2.00000 232 -1.6569 2.00000 233 -1.6216 2.00000 234 -1.6162 2.00000 235 -1.5369 2.00000 236 -1.5084 2.00000 237 -1.4238 2.00000 238 -1.4226 2.00000 239 -1.4027 2.00000 240 -1.3456 2.00000 241 -1.3159 2.00000 242 -1.3080 2.00000 243 -1.3076 2.00000 244 -1.3023 2.00000 245 -1.2696 2.00000 246 -1.2248 2.00000 247 -1.2235 2.00000 248 -1.1970 2.00000 249 -1.1945 2.00000 250 -1.1721 2.00000 251 -1.1437 2.00000 252 -1.1097 2.00000 253 -1.1067 2.00000 254 -1.0795 2.00000 255 -1.0755 2.00000 256 -1.0619 2.00000 257 -1.0417 2.00000 258 -1.0297 2.00000 259 -1.0232 2.00000 260 -1.0084 2.00000 261 -0.9893 2.00000 262 -0.9850 2.00000 263 -0.9769 2.00000 264 -0.9759 2.00000 265 -0.9673 2.00000 266 -0.9549 2.00000 267 -0.9022 2.00000 268 -0.8904 2.00000 269 -0.8704 2.00000 270 -0.8496 2.00000 271 -0.8070 2.00000 272 -0.8042 2.00000 273 -0.8026 2.00000 274 -0.7712 2.00000 275 -0.7046 2.00000 276 -0.7026 2.00000 277 -0.6988 2.00000 278 -0.6905 2.00000 279 -0.4907 2.00000 280 -0.4809 2.00000 281 4.4794 0.00000 282 5.6213 0.00000 283 5.7951 0.00000 284 6.1122 0.00000 285 6.2207 0.00000 286 6.3809 0.00000 287 6.4558 0.00000 288 6.5009 0.00000 289 6.6422 0.00000 290 6.7532 0.00000 291 6.8382 0.00000 292 6.9293 0.00000 293 6.9844 0.00000 294 7.0241 0.00000 295 7.1621 0.00000 296 7.1741 0.00000 297 7.1743 0.00000 298 7.2698 0.00000 299 7.3836 0.00000 300 7.4781 0.00000 301 7.5041 0.00000 302 7.5198 0.00000 303 7.5825 0.00000 304 7.5930 0.00000 305 7.5993 0.00000 306 7.6106 0.00000 307 7.6363 0.00000 308 7.7375 0.00000 309 7.7561 0.00000 310 7.8051 0.00000 311 7.8263 0.00000 312 7.8340 0.00000 313 7.8691 0.00000 314 7.9536 0.00000 315 7.9584 0.00000 316 7.9588 0.00000 317 7.9963 0.00000 318 8.0027 0.00000 319 8.0281 0.00000 320 8.0700 0.00000 321 8.0863 0.00000 322 8.1114 0.00000 323 8.1491 0.00000 324 8.2282 0.00000 325 8.2630 0.00000 326 8.2680 0.00000 327 8.2799 0.00000 328 8.3115 0.00000 329 8.3801 0.00000 330 8.4235 0.00000 331 8.4583 0.00000 332 8.5045 0.00000 333 8.5213 0.00000 334 8.5240 0.00000 335 8.5322 0.00000 336 8.5708 0.00000 337 8.6071 0.00000 338 8.6158 0.00000 339 8.7064 0.00000 340 8.7220 0.00000 341 8.7443 0.00000 342 8.7549 0.00000 343 8.7853 0.00000 344 8.8069 0.00000 345 8.8085 0.00000 346 8.8642 0.00000 347 8.8980 0.00000 348 8.9432 0.00000 349 8.9547 0.00000 350 9.0342 0.00000 351 9.0478 0.00000 352 9.0555 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2104 2.00000 2 -28.2104 2.00000 3 -27.8657 2.00000 4 -27.8657 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7635 2.00000 8 -27.7635 2.00000 9 -23.5524 2.00000 10 -23.5449 2.00000 11 -23.4890 2.00000 12 -23.4843 2.00000 13 -23.2588 2.00000 14 -23.2523 2.00000 15 -23.1974 2.00000 16 -23.1938 2.00000 17 -20.0573 2.00000 18 -20.0318 2.00000 19 -19.9920 2.00000 20 -19.9716 2.00000 21 -19.9156 2.00000 22 -19.8938 2.00000 23 -19.8880 2.00000 24 -19.8853 2.00000 25 -19.8105 2.00000 26 -19.7943 2.00000 27 -19.7906 2.00000 28 -19.7889 2.00000 29 -19.6995 2.00000 30 -19.6984 2.00000 31 -19.6852 2.00000 32 -19.6744 2.00000 33 -19.6671 2.00000 34 -19.6509 2.00000 35 -19.6416 2.00000 36 -19.6389 2.00000 37 -19.4073 2.00000 38 -19.3696 2.00000 39 -19.3580 2.00000 40 -19.3528 2.00000 41 -19.3223 2.00000 42 -19.3126 2.00000 43 -19.3003 2.00000 44 -19.2986 2.00000 45 -19.2789 2.00000 46 -19.2730 2.00000 47 -19.2250 2.00000 48 -19.2084 2.00000 49 -19.1845 2.00000 50 -19.1549 2.00000 51 -19.1051 2.00000 52 -19.0795 2.00000 53 -19.0730 2.00000 54 -19.0691 2.00000 55 -19.0185 2.00000 56 -19.0146 2.00000 57 -19.0122 2.00000 58 -19.0014 2.00000 59 -18.9668 2.00000 60 -18.9466 2.00000 61 -18.9096 2.00000 62 -18.8858 2.00000 63 -13.5169 2.00000 64 -13.5169 2.00000 65 -12.9756 2.00000 66 -12.9751 2.00000 67 -12.9091 2.00000 68 -12.9087 2.00000 69 -12.8396 2.00000 70 -12.8392 2.00000 71 -11.7142 2.00000 72 -11.7138 2.00000 73 -11.7108 2.00000 74 -11.7101 2.00000 75 -11.6848 2.00000 76 -11.6847 2.00000 77 -11.3976 2.00000 78 -11.3974 2.00000 79 -11.3705 2.00000 80 -11.3703 2.00000 81 -11.3601 2.00000 82 -11.3599 2.00000 83 -11.3415 2.00000 84 -11.3414 2.00000 85 -11.3122 2.00000 86 -11.3122 2.00000 87 -11.2834 2.00000 88 -11.2834 2.00000 89 -11.2576 2.00000 90 -11.2572 2.00000 91 -11.2542 2.00000 92 -11.2541 2.00000 93 -11.2424 2.00000 94 -11.2423 2.00000 95 -9.5873 2.00000 96 -9.4612 2.00000 97 -9.3803 2.00000 98 -9.2622 2.00000 99 -9.1766 2.00000 100 -9.0575 2.00000 101 -8.9619 2.00000 102 -8.8515 2.00000 103 -8.0946 2.00000 104 -7.9754 2.00000 105 -7.9342 2.00000 106 -7.8324 2.00000 107 -7.8177 2.00000 108 -7.8068 2.00000 109 -7.7646 2.00000 110 -7.7642 2.00000 111 -7.6993 2.00000 112 -7.6980 2.00000 113 -7.5922 2.00000 114 -7.5862 2.00000 115 -7.5724 2.00000 116 -7.5710 2.00000 117 -7.5341 2.00000 118 -7.5293 2.00000 119 -7.4717 2.00000 120 -7.4628 2.00000 121 -7.3917 2.00000 122 -7.3392 2.00000 123 -7.2817 2.00000 124 -7.2146 2.00000 125 -7.1581 2.00000 126 -7.1233 2.00000 127 -7.0949 2.00000 128 -7.0795 2.00000 129 -6.8607 2.00000 130 -6.8516 2.00000 131 -6.8130 2.00000 132 -6.7701 2.00000 133 -6.7292 2.00000 134 -6.6817 2.00000 135 -6.6813 2.00000 136 -6.6329 2.00000 137 -6.5667 2.00000 138 -6.5313 2.00000 139 -6.4858 2.00000 140 -6.3926 2.00000 141 -6.3762 2.00000 142 -6.3660 2.00000 143 -6.2373 2.00000 144 -6.2351 2.00000 145 -6.0939 2.00000 146 -6.0760 2.00000 147 -5.8876 2.00000 148 -5.8648 2.00000 149 -5.4799 2.00000 150 -5.4625 2.00000 151 -5.3371 2.00000 152 -5.2929 2.00000 153 -5.0641 2.00000 154 -5.0496 2.00000 155 -5.0222 2.00000 156 -4.9736 2.00000 157 -4.8920 2.00000 158 -4.8629 2.00000 159 -4.6946 2.00000 160 -4.6859 2.00000 161 -4.6061 2.00000 162 -4.5847 2.00000 163 -4.5419 2.00000 164 -4.5314 2.00000 165 -4.4778 2.00000 166 -4.4670 2.00000 167 -4.3068 2.00000 168 -4.2822 2.00000 169 -3.9416 2.00000 170 -3.8686 2.00000 171 -3.8080 2.00000 172 -3.7856 2.00000 173 -3.7532 2.00000 174 -3.7234 2.00000 175 -3.6717 2.00000 176 -3.6501 2.00000 177 -3.5813 2.00000 178 -3.5732 2.00000 179 -3.5410 2.00000 180 -3.5127 2.00000 181 -3.4014 2.00000 182 -3.3961 2.00000 183 -3.3770 2.00000 184 -3.3588 2.00000 185 -3.3159 2.00000 186 -3.3125 2.00000 187 -3.2961 2.00000 188 -3.2882 2.00000 189 -3.2500 2.00000 190 -3.2289 2.00000 191 -3.1855 2.00000 192 -3.1067 2.00000 193 -3.1006 2.00000 194 -3.0721 2.00000 195 -3.0515 2.00000 196 -3.0207 2.00000 197 -3.0115 2.00000 198 -2.9712 2.00000 199 -2.9229 2.00000 200 -2.8697 2.00000 201 -2.8371 2.00000 202 -2.8236 2.00000 203 -2.7265 2.00000 204 -2.7258 2.00000 205 -2.7098 2.00000 206 -2.6983 2.00000 207 -2.6737 2.00000 208 -2.6595 2.00000 209 -2.5533 2.00000 210 -2.5211 2.00000 211 -2.4213 2.00000 212 -2.4189 2.00000 213 -2.3678 2.00000 214 -2.3611 2.00000 215 -2.3204 2.00000 216 -2.3113 2.00000 217 -2.3022 2.00000 218 -2.2696 2.00000 219 -2.2295 2.00000 220 -2.1218 2.00000 221 -2.1004 2.00000 222 -2.0688 2.00000 223 -2.0486 2.00000 224 -1.9347 2.00000 225 -1.9308 2.00000 226 -1.9212 2.00000 227 -1.9022 2.00000 228 -1.8901 2.00000 229 -1.6827 2.00000 230 -1.6801 2.00000 231 -1.6552 2.00000 232 -1.6470 2.00000 233 -1.6364 2.00000 234 -1.5869 2.00000 235 -1.5286 2.00000 236 -1.5269 2.00000 237 -1.4393 2.00000 238 -1.4215 2.00000 239 -1.4002 2.00000 240 -1.3389 2.00000 241 -1.3368 2.00000 242 -1.3131 2.00000 243 -1.2910 2.00000 244 -1.2848 2.00000 245 -1.2641 2.00000 246 -1.2375 2.00000 247 -1.2269 2.00000 248 -1.2198 2.00000 249 -1.1837 2.00000 250 -1.1536 2.00000 251 -1.1477 2.00000 252 -1.1174 2.00000 253 -1.1130 2.00000 254 -1.1088 2.00000 255 -1.0671 2.00000 256 -1.0648 2.00000 257 -1.0560 2.00000 258 -1.0233 2.00000 259 -1.0118 2.00000 260 -0.9995 2.00000 261 -0.9966 2.00000 262 -0.9785 2.00000 263 -0.9663 2.00000 264 -0.9630 2.00000 265 -0.9417 2.00000 266 -0.9254 2.00000 267 -0.9202 2.00000 268 -0.9083 2.00000 269 -0.8772 2.00000 270 -0.8620 2.00000 271 -0.8392 2.00000 272 -0.8056 2.00000 273 -0.8047 2.00000 274 -0.7664 2.00000 275 -0.7158 2.00000 276 -0.7064 2.00000 277 -0.6938 2.00000 278 -0.6538 2.00000 279 -0.4995 2.00000 280 -0.4890 2.00000 281 4.8371 0.00000 282 4.9873 0.00000 283 5.9072 0.00000 284 5.9868 0.00000 285 6.2627 0.00000 286 6.4483 0.00000 287 6.4609 0.00000 288 6.5450 0.00000 289 6.7009 0.00000 290 6.8093 0.00000 291 6.9454 0.00000 292 7.0213 0.00000 293 7.0754 0.00000 294 7.0863 0.00000 295 7.0970 0.00000 296 7.2096 0.00000 297 7.2346 0.00000 298 7.3425 0.00000 299 7.3614 0.00000 300 7.3680 0.00000 301 7.4355 0.00000 302 7.4478 0.00000 303 7.5410 0.00000 304 7.5928 0.00000 305 7.6152 0.00000 306 7.6615 0.00000 307 7.6925 0.00000 308 7.7031 0.00000 309 7.7137 0.00000 310 7.7673 0.00000 311 7.7803 0.00000 312 7.8169 0.00000 313 7.8521 0.00000 314 7.8671 0.00000 315 7.9010 0.00000 316 7.9430 0.00000 317 7.9639 0.00000 318 8.0153 0.00000 319 8.0418 0.00000 320 8.0717 0.00000 321 8.1058 0.00000 322 8.1627 0.00000 323 8.1627 0.00000 324 8.2131 0.00000 325 8.2664 0.00000 326 8.2756 0.00000 327 8.3046 0.00000 328 8.3097 0.00000 329 8.3764 0.00000 330 8.3820 0.00000 331 8.3855 0.00000 332 8.4414 0.00000 333 8.4756 0.00000 334 8.5134 0.00000 335 8.5675 0.00000 336 8.6018 0.00000 337 8.6022 0.00000 338 8.6464 0.00000 339 8.6955 0.00000 340 8.7431 0.00000 341 8.7617 0.00000 342 8.7621 0.00000 343 8.7857 0.00000 344 8.8067 0.00000 345 8.8189 0.00000 346 8.8613 0.00000 347 8.9301 0.00000 348 8.9736 0.00000 349 8.9746 0.00000 350 9.0068 0.00000 351 9.0180 0.00000 352 9.0581 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2104 2.00000 2 -28.2104 2.00000 3 -27.8657 2.00000 4 -27.8656 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7635 2.00000 8 -27.7634 2.00000 9 -23.5517 2.00000 10 -23.5457 2.00000 11 -23.4898 2.00000 12 -23.4835 2.00000 13 -23.2593 2.00000 14 -23.2519 2.00000 15 -23.1970 2.00000 16 -23.1942 2.00000 17 -20.0576 2.00000 18 -20.0321 2.00000 19 -19.9914 2.00000 20 -19.9701 2.00000 21 -19.9129 2.00000 22 -19.8951 2.00000 23 -19.8886 2.00000 24 -19.8877 2.00000 25 -19.8120 2.00000 26 -19.7935 2.00000 27 -19.7898 2.00000 28 -19.7896 2.00000 29 -19.6997 2.00000 30 -19.6974 2.00000 31 -19.6876 2.00000 32 -19.6698 2.00000 33 -19.6676 2.00000 34 -19.6542 2.00000 35 -19.6415 2.00000 36 -19.6373 2.00000 37 -19.4048 2.00000 38 -19.3713 2.00000 39 -19.3582 2.00000 40 -19.3542 2.00000 41 -19.3271 2.00000 42 -19.3086 2.00000 43 -19.3020 2.00000 44 -19.2965 2.00000 45 -19.2793 2.00000 46 -19.2714 2.00000 47 -19.2310 2.00000 48 -19.2002 2.00000 49 -19.1802 2.00000 50 -19.1613 2.00000 51 -19.1063 2.00000 52 -19.0795 2.00000 53 -19.0726 2.00000 54 -19.0688 2.00000 55 -19.0190 2.00000 56 -19.0144 2.00000 57 -19.0123 2.00000 58 -19.0006 2.00000 59 -18.9669 2.00000 60 -18.9464 2.00000 61 -18.9096 2.00000 62 -18.8860 2.00000 63 -13.5176 2.00000 64 -13.5163 2.00000 65 -12.9779 2.00000 66 -12.9729 2.00000 67 -12.9097 2.00000 68 -12.9078 2.00000 69 -12.8414 2.00000 70 -12.8375 2.00000 71 -11.7145 2.00000 72 -11.7137 2.00000 73 -11.7107 2.00000 74 -11.7103 2.00000 75 -11.6849 2.00000 76 -11.6846 2.00000 77 -11.3991 2.00000 78 -11.3955 2.00000 79 -11.3704 2.00000 80 -11.3673 2.00000 81 -11.3637 2.00000 82 -11.3608 2.00000 83 -11.3438 2.00000 84 -11.3377 2.00000 85 -11.3139 2.00000 86 -11.3114 2.00000 87 -11.2857 2.00000 88 -11.2812 2.00000 89 -11.2593 2.00000 90 -11.2549 2.00000 91 -11.2548 2.00000 92 -11.2537 2.00000 93 -11.2433 2.00000 94 -11.2416 2.00000 95 -9.5993 2.00000 96 -9.4229 2.00000 97 -9.3869 2.00000 98 -9.2407 2.00000 99 -9.2184 2.00000 100 -9.0382 2.00000 101 -9.0270 2.00000 102 -8.7997 2.00000 103 -8.0966 2.00000 104 -7.9816 2.00000 105 -7.9139 2.00000 106 -7.8588 2.00000 107 -7.8242 2.00000 108 -7.8045 2.00000 109 -7.7707 2.00000 110 -7.7657 2.00000 111 -7.7290 2.00000 112 -7.6189 2.00000 113 -7.6084 2.00000 114 -7.6001 2.00000 115 -7.5787 2.00000 116 -7.5597 2.00000 117 -7.5354 2.00000 118 -7.5161 2.00000 119 -7.4668 2.00000 120 -7.4461 2.00000 121 -7.3886 2.00000 122 -7.3679 2.00000 123 -7.3274 2.00000 124 -7.2193 2.00000 125 -7.1202 2.00000 126 -7.1167 2.00000 127 -7.0966 2.00000 128 -7.0298 2.00000 129 -6.9502 2.00000 130 -6.8891 2.00000 131 -6.7454 2.00000 132 -6.7439 2.00000 133 -6.7384 2.00000 134 -6.6927 2.00000 135 -6.6541 2.00000 136 -6.6509 2.00000 137 -6.5750 2.00000 138 -6.5393 2.00000 139 -6.4910 2.00000 140 -6.3846 2.00000 141 -6.3762 2.00000 142 -6.3590 2.00000 143 -6.2455 2.00000 144 -6.2299 2.00000 145 -6.1032 2.00000 146 -6.0644 2.00000 147 -5.8797 2.00000 148 -5.8736 2.00000 149 -5.5107 2.00000 150 -5.4121 2.00000 151 -5.3588 2.00000 152 -5.2895 2.00000 153 -5.0835 2.00000 154 -5.0565 2.00000 155 -4.9816 2.00000 156 -4.9801 2.00000 157 -4.9193 2.00000 158 -4.8176 2.00000 159 -4.7365 2.00000 160 -4.6795 2.00000 161 -4.6264 2.00000 162 -4.5561 2.00000 163 -4.5414 2.00000 164 -4.5063 2.00000 165 -4.4950 2.00000 166 -4.4788 2.00000 167 -4.3113 2.00000 168 -4.2801 2.00000 169 -3.9575 2.00000 170 -3.8456 2.00000 171 -3.8299 2.00000 172 -3.7841 2.00000 173 -3.7488 2.00000 174 -3.7397 2.00000 175 -3.6406 2.00000 176 -3.6234 2.00000 177 -3.6142 2.00000 178 -3.5564 2.00000 179 -3.5390 2.00000 180 -3.5269 2.00000 181 -3.4301 2.00000 182 -3.3931 2.00000 183 -3.3759 2.00000 184 -3.3586 2.00000 185 -3.3300 2.00000 186 -3.3024 2.00000 187 -3.2916 2.00000 188 -3.2774 2.00000 189 -3.2378 2.00000 190 -3.2284 2.00000 191 -3.1855 2.00000 192 -3.1388 2.00000 193 -3.1096 2.00000 194 -3.0696 2.00000 195 -3.0328 2.00000 196 -3.0088 2.00000 197 -2.9973 2.00000 198 -2.9499 2.00000 199 -2.9298 2.00000 200 -2.8652 2.00000 201 -2.8502 2.00000 202 -2.8006 2.00000 203 -2.7323 2.00000 204 -2.7260 2.00000 205 -2.7224 2.00000 206 -2.6961 2.00000 207 -2.6910 2.00000 208 -2.6449 2.00000 209 -2.5660 2.00000 210 -2.5124 2.00000 211 -2.4458 2.00000 212 -2.4031 2.00000 213 -2.3547 2.00000 214 -2.3534 2.00000 215 -2.3453 2.00000 216 -2.3109 2.00000 217 -2.3069 2.00000 218 -2.2293 2.00000 219 -2.2019 2.00000 220 -2.1613 2.00000 221 -2.0785 2.00000 222 -2.0751 2.00000 223 -2.0647 2.00000 224 -1.9413 2.00000 225 -1.9384 2.00000 226 -1.9257 2.00000 227 -1.9167 2.00000 228 -1.8810 2.00000 229 -1.6813 2.00000 230 -1.6715 2.00000 231 -1.6501 2.00000 232 -1.6499 2.00000 233 -1.6415 2.00000 234 -1.5854 2.00000 235 -1.5312 2.00000 236 -1.5206 2.00000 237 -1.4359 2.00000 238 -1.4159 2.00000 239 -1.4124 2.00000 240 -1.3654 2.00000 241 -1.3439 2.00000 242 -1.3043 2.00000 243 -1.2947 2.00000 244 -1.2910 2.00000 245 -1.2601 2.00000 246 -1.2507 2.00000 247 -1.2018 2.00000 248 -1.1935 2.00000 249 -1.1901 2.00000 250 -1.1582 2.00000 251 -1.1526 2.00000 252 -1.1205 2.00000 253 -1.1172 2.00000 254 -1.0984 2.00000 255 -1.0656 2.00000 256 -1.0481 2.00000 257 -1.0466 2.00000 258 -1.0361 2.00000 259 -1.0171 2.00000 260 -1.0157 2.00000 261 -1.0093 2.00000 262 -1.0017 2.00000 263 -0.9550 2.00000 264 -0.9507 2.00000 265 -0.9346 2.00000 266 -0.9308 2.00000 267 -0.9233 2.00000 268 -0.8892 2.00000 269 -0.8637 2.00000 270 -0.8486 2.00000 271 -0.8434 2.00000 272 -0.8347 2.00000 273 -0.8048 2.00000 274 -0.7671 2.00000 275 -0.7136 2.00000 276 -0.7120 2.00000 277 -0.6924 2.00000 278 -0.6592 2.00000 279 -0.4964 2.00000 280 -0.4828 2.00000 281 5.0321 0.00000 282 5.1857 0.00000 283 5.2614 0.00000 284 5.7933 0.00000 285 6.3844 0.00000 286 6.4358 0.00000 287 6.6525 0.00000 288 6.7263 0.00000 289 6.8192 0.00000 290 6.8840 0.00000 291 6.9206 0.00000 292 6.9548 0.00000 293 7.0758 0.00000 294 7.1661 0.00000 295 7.1753 0.00000 296 7.1911 0.00000 297 7.2179 0.00000 298 7.2549 0.00000 299 7.2935 0.00000 300 7.3441 0.00000 301 7.4056 0.00000 302 7.5437 0.00000 303 7.5555 0.00000 304 7.6000 0.00000 305 7.6372 0.00000 306 7.6696 0.00000 307 7.7101 0.00000 308 7.7185 0.00000 309 7.7266 0.00000 310 7.7367 0.00000 311 7.8108 0.00000 312 7.8195 0.00000 313 7.8295 0.00000 314 7.8763 0.00000 315 7.8819 0.00000 316 7.9294 0.00000 317 7.9432 0.00000 318 7.9508 0.00000 319 7.9574 0.00000 320 8.0557 0.00000 321 8.0767 0.00000 322 8.1161 0.00000 323 8.2157 0.00000 324 8.2429 0.00000 325 8.2519 0.00000 326 8.2869 0.00000 327 8.2961 0.00000 328 8.3046 0.00000 329 8.3984 0.00000 330 8.4379 0.00000 331 8.4392 0.00000 332 8.4894 0.00000 333 8.5102 0.00000 334 8.5448 0.00000 335 8.5506 0.00000 336 8.5582 0.00000 337 8.5919 0.00000 338 8.6027 0.00000 339 8.6573 0.00000 340 8.6624 0.00000 341 8.7042 0.00000 342 8.7093 0.00000 343 8.7403 0.00000 344 8.8402 0.00000 345 8.8480 0.00000 346 8.8503 0.00000 347 8.8625 0.00000 348 8.9116 0.00000 349 8.9374 0.00000 350 9.0075 0.00000 351 9.0147 0.00000 352 9.0300 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2104 2.00000 2 -28.2104 2.00000 3 -27.8657 2.00000 4 -27.8656 2.00000 5 -27.7697 2.00000 6 -27.7696 2.00000 7 -27.7635 2.00000 8 -27.7634 2.00000 9 -23.5529 2.00000 10 -23.5439 2.00000 11 -23.4881 2.00000 12 -23.4850 2.00000 13 -23.2587 2.00000 14 -23.2531 2.00000 15 -23.1980 2.00000 16 -23.1935 2.00000 17 -20.0631 2.00000 18 -20.0283 2.00000 19 -20.0076 2.00000 20 -19.9544 2.00000 21 -19.9138 2.00000 22 -19.9018 2.00000 23 -19.8828 2.00000 24 -19.8818 2.00000 25 -19.8079 2.00000 26 -19.7970 2.00000 27 -19.7884 2.00000 28 -19.7868 2.00000 29 -19.7002 2.00000 30 -19.6969 2.00000 31 -19.6897 2.00000 32 -19.6873 2.00000 33 -19.6664 2.00000 34 -19.6456 2.00000 35 -19.6406 2.00000 36 -19.6341 2.00000 37 -19.4043 2.00000 38 -19.3666 2.00000 39 -19.3595 2.00000 40 -19.3506 2.00000 41 -19.3183 2.00000 42 -19.3170 2.00000 43 -19.3015 2.00000 44 -19.2982 2.00000 45 -19.2777 2.00000 46 -19.2694 2.00000 47 -19.2193 2.00000 48 -19.2093 2.00000 49 -19.1963 2.00000 50 -19.1528 2.00000 51 -19.1041 2.00000 52 -19.0826 2.00000 53 -19.0748 2.00000 54 -19.0689 2.00000 55 -19.0180 2.00000 56 -19.0159 2.00000 57 -19.0153 2.00000 58 -19.0021 2.00000 59 -18.9661 2.00000 60 -18.9460 2.00000 61 -18.9097 2.00000 62 -18.8860 2.00000 63 -13.5195 2.00000 64 -13.5190 2.00000 65 -12.9798 2.00000 66 -12.9744 2.00000 67 -12.9022 2.00000 68 -12.9012 2.00000 69 -12.8417 2.00000 70 -12.8368 2.00000 71 -11.7150 2.00000 72 -11.7143 2.00000 73 -11.7115 2.00000 74 -11.7099 2.00000 75 -11.6872 2.00000 76 -11.6866 2.00000 77 -11.3996 2.00000 78 -11.3957 2.00000 79 -11.3715 2.00000 80 -11.3671 2.00000 81 -11.3628 2.00000 82 -11.3613 2.00000 83 -11.3444 2.00000 84 -11.3389 2.00000 85 -11.3142 2.00000 86 -11.3104 2.00000 87 -11.2858 2.00000 88 -11.2814 2.00000 89 -11.2581 2.00000 90 -11.2555 2.00000 91 -11.2554 2.00000 92 -11.2540 2.00000 93 -11.2435 2.00000 94 -11.2412 2.00000 95 -9.5542 2.00000 96 -9.3655 2.00000 97 -9.3496 2.00000 98 -9.2813 2.00000 99 -9.1744 2.00000 100 -9.0804 2.00000 101 -9.0626 2.00000 102 -8.9042 2.00000 103 -8.0611 2.00000 104 -8.0345 2.00000 105 -7.9766 2.00000 106 -7.8426 2.00000 107 -7.8340 2.00000 108 -7.8170 2.00000 109 -7.7568 2.00000 110 -7.7306 2.00000 111 -7.7098 2.00000 112 -7.6556 2.00000 113 -7.6234 2.00000 114 -7.6095 2.00000 115 -7.6055 2.00000 116 -7.5647 2.00000 117 -7.5185 2.00000 118 -7.4961 2.00000 119 -7.4537 2.00000 120 -7.4372 2.00000 121 -7.4275 2.00000 122 -7.3124 2.00000 123 -7.3073 2.00000 124 -7.2289 2.00000 125 -7.1893 2.00000 126 -7.0935 2.00000 127 -7.0252 2.00000 128 -7.0121 2.00000 129 -6.8708 2.00000 130 -6.8604 2.00000 131 -6.8213 2.00000 132 -6.7778 2.00000 133 -6.7025 2.00000 134 -6.6992 2.00000 135 -6.6774 2.00000 136 -6.6412 2.00000 137 -6.5224 2.00000 138 -6.4913 2.00000 139 -6.4697 2.00000 140 -6.4289 2.00000 141 -6.4177 2.00000 142 -6.3017 2.00000 143 -6.3005 2.00000 144 -6.2684 2.00000 145 -6.0894 2.00000 146 -6.0777 2.00000 147 -5.8902 2.00000 148 -5.8534 2.00000 149 -5.4989 2.00000 150 -5.4304 2.00000 151 -5.2979 2.00000 152 -5.2787 2.00000 153 -5.1155 2.00000 154 -5.0447 2.00000 155 -4.9978 2.00000 156 -4.9737 2.00000 157 -4.9487 2.00000 158 -4.8010 2.00000 159 -4.6967 2.00000 160 -4.6550 2.00000 161 -4.6439 2.00000 162 -4.6033 2.00000 163 -4.5855 2.00000 164 -4.4998 2.00000 165 -4.4616 2.00000 166 -4.4273 2.00000 167 -4.3884 2.00000 168 -4.3607 2.00000 169 -3.9167 2.00000 170 -3.9091 2.00000 171 -3.8639 2.00000 172 -3.7559 2.00000 173 -3.7287 2.00000 174 -3.7072 2.00000 175 -3.6165 2.00000 176 -3.5923 2.00000 177 -3.5323 2.00000 178 -3.4693 2.00000 179 -3.4646 2.00000 180 -3.4502 2.00000 181 -3.4439 2.00000 182 -3.3738 2.00000 183 -3.3481 2.00000 184 -3.3423 2.00000 185 -3.3123 2.00000 186 -3.3110 2.00000 187 -3.2718 2.00000 188 -3.2640 2.00000 189 -3.2607 2.00000 190 -3.2161 2.00000 191 -3.2023 2.00000 192 -3.1825 2.00000 193 -3.1464 2.00000 194 -3.0916 2.00000 195 -3.0798 2.00000 196 -3.0357 2.00000 197 -3.0166 2.00000 198 -3.0032 2.00000 199 -2.9490 2.00000 200 -2.9185 2.00000 201 -2.8734 2.00000 202 -2.7973 2.00000 203 -2.7801 2.00000 204 -2.7714 2.00000 205 -2.7541 2.00000 206 -2.7515 2.00000 207 -2.6860 2.00000 208 -2.6712 2.00000 209 -2.5421 2.00000 210 -2.5261 2.00000 211 -2.4302 2.00000 212 -2.3873 2.00000 213 -2.3817 2.00000 214 -2.3541 2.00000 215 -2.3316 2.00000 216 -2.3158 2.00000 217 -2.2831 2.00000 218 -2.1554 2.00000 219 -2.1471 2.00000 220 -2.1247 2.00000 221 -2.0941 2.00000 222 -2.0737 2.00000 223 -2.0240 2.00000 224 -1.9442 2.00000 225 -1.9156 2.00000 226 -1.9142 2.00000 227 -1.9127 2.00000 228 -1.9123 2.00000 229 -1.6643 2.00000 230 -1.6540 2.00000 231 -1.6487 2.00000 232 -1.6408 2.00000 233 -1.6373 2.00000 234 -1.6051 2.00000 235 -1.5525 2.00000 236 -1.5389 2.00000 237 -1.4506 2.00000 238 -1.4283 2.00000 239 -1.4039 2.00000 240 -1.3428 2.00000 241 -1.3242 2.00000 242 -1.2994 2.00000 243 -1.2986 2.00000 244 -1.2867 2.00000 245 -1.2678 2.00000 246 -1.2428 2.00000 247 -1.2114 2.00000 248 -1.1980 2.00000 249 -1.1871 2.00000 250 -1.1570 2.00000 251 -1.1307 2.00000 252 -1.1134 2.00000 253 -1.1049 2.00000 254 -1.0851 2.00000 255 -1.0800 2.00000 256 -1.0618 2.00000 257 -1.0537 2.00000 258 -1.0460 2.00000 259 -1.0406 2.00000 260 -1.0095 2.00000 261 -1.0044 2.00000 262 -0.9975 2.00000 263 -0.9759 2.00000 264 -0.9650 2.00000 265 -0.9622 2.00000 266 -0.9588 2.00000 267 -0.9106 2.00000 268 -0.8976 2.00000 269 -0.8909 2.00000 270 -0.8565 2.00000 271 -0.8419 2.00000 272 -0.8094 2.00000 273 -0.7981 2.00000 274 -0.7972 2.00000 275 -0.7336 2.00000 276 -0.7021 2.00000 277 -0.6986 2.00000 278 -0.6911 2.00000 279 -0.4947 2.00000 280 -0.4731 2.00000 281 5.0531 0.00000 282 5.2605 0.00000 283 6.0214 0.00000 284 6.0448 0.00000 285 6.1324 0.00000 286 6.2549 0.00000 287 6.4074 0.00000 288 6.5914 0.00000 289 6.5945 0.00000 290 6.6601 0.00000 291 6.8498 0.00000 292 6.8632 0.00000 293 6.8968 0.00000 294 6.9920 0.00000 295 7.1050 0.00000 296 7.1438 0.00000 297 7.1912 0.00000 298 7.1923 0.00000 299 7.2187 0.00000 300 7.3879 0.00000 301 7.4207 0.00000 302 7.4624 0.00000 303 7.5313 0.00000 304 7.5805 0.00000 305 7.6204 0.00000 306 7.6306 0.00000 307 7.6777 0.00000 308 7.7217 0.00000 309 7.7660 0.00000 310 7.8444 0.00000 311 7.8532 0.00000 312 7.8781 0.00000 313 7.8801 0.00000 314 7.8961 0.00000 315 7.9165 0.00000 316 7.9833 0.00000 317 8.0313 0.00000 318 8.0777 0.00000 319 8.0781 0.00000 320 8.1119 0.00000 321 8.1699 0.00000 322 8.1852 0.00000 323 8.2294 0.00000 324 8.2294 0.00000 325 8.3135 0.00000 326 8.3187 0.00000 327 8.3551 0.00000 328 8.3880 0.00000 329 8.3913 0.00000 330 8.4083 0.00000 331 8.4154 0.00000 332 8.5299 0.00000 333 8.5716 0.00000 334 8.5868 0.00000 335 8.6002 0.00000 336 8.6271 0.00000 337 8.6314 0.00000 338 8.6909 0.00000 339 8.6978 0.00000 340 8.7048 0.00000 341 8.7179 0.00000 342 8.7684 0.00000 343 8.7717 0.00000 344 8.7837 0.00000 345 8.8898 0.00000 346 8.8928 0.00000 347 8.9079 0.00000 348 8.9172 0.00000 349 8.9461 0.00000 350 8.9597 0.00000 351 9.0368 0.00000 352 9.0405 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2104 2.00000 2 -28.2104 2.00000 3 -27.8657 2.00000 4 -27.8657 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7635 2.00000 8 -27.7635 2.00000 9 -23.5522 2.00000 10 -23.5446 2.00000 11 -23.4889 2.00000 12 -23.4842 2.00000 13 -23.2592 2.00000 14 -23.2526 2.00000 15 -23.1976 2.00000 16 -23.1940 2.00000 17 -20.0628 2.00000 18 -20.0282 2.00000 19 -20.0081 2.00000 20 -19.9548 2.00000 21 -19.9109 2.00000 22 -19.9001 2.00000 23 -19.8850 2.00000 24 -19.8841 2.00000 25 -19.8028 2.00000 26 -19.7978 2.00000 27 -19.7905 2.00000 28 -19.7895 2.00000 29 -19.6992 2.00000 30 -19.6989 2.00000 31 -19.6902 2.00000 32 -19.6858 2.00000 33 -19.6648 2.00000 34 -19.6470 2.00000 35 -19.6432 2.00000 36 -19.6311 2.00000 37 -19.4018 2.00000 38 -19.3689 2.00000 39 -19.3595 2.00000 40 -19.3519 2.00000 41 -19.3226 2.00000 42 -19.3127 2.00000 43 -19.3003 2.00000 44 -19.2998 2.00000 45 -19.2775 2.00000 46 -19.2688 2.00000 47 -19.2252 2.00000 48 -19.2051 2.00000 49 -19.1879 2.00000 50 -19.1589 2.00000 51 -19.1046 2.00000 52 -19.0822 2.00000 53 -19.0753 2.00000 54 -19.0682 2.00000 55 -19.0187 2.00000 56 -19.0167 2.00000 57 -19.0145 2.00000 58 -19.0013 2.00000 59 -18.9661 2.00000 60 -18.9459 2.00000 61 -18.9096 2.00000 62 -18.8862 2.00000 63 -13.5193 2.00000 64 -13.5191 2.00000 65 -12.9773 2.00000 66 -12.9770 2.00000 67 -12.9019 2.00000 68 -12.9014 2.00000 69 -12.8392 2.00000 70 -12.8390 2.00000 71 -11.7149 2.00000 72 -11.7146 2.00000 73 -11.7110 2.00000 74 -11.7104 2.00000 75 -11.6870 2.00000 76 -11.6868 2.00000 77 -11.3979 2.00000 78 -11.3978 2.00000 79 -11.3709 2.00000 80 -11.3706 2.00000 81 -11.3602 2.00000 82 -11.3599 2.00000 83 -11.3425 2.00000 84 -11.3424 2.00000 85 -11.3122 2.00000 86 -11.3121 2.00000 87 -11.2836 2.00000 88 -11.2835 2.00000 89 -11.2570 2.00000 90 -11.2567 2.00000 91 -11.2549 2.00000 92 -11.2547 2.00000 93 -11.2423 2.00000 94 -11.2422 2.00000 95 -9.5541 2.00000 96 -9.3650 2.00000 97 -9.3487 2.00000 98 -9.2742 2.00000 99 -9.1762 2.00000 100 -9.0890 2.00000 101 -9.0651 2.00000 102 -8.8993 2.00000 103 -8.0611 2.00000 104 -8.0324 2.00000 105 -7.9792 2.00000 106 -7.8494 2.00000 107 -7.8399 2.00000 108 -7.7863 2.00000 109 -7.7597 2.00000 110 -7.7305 2.00000 111 -7.7220 2.00000 112 -7.6978 2.00000 113 -7.6326 2.00000 114 -7.5907 2.00000 115 -7.5738 2.00000 116 -7.5411 2.00000 117 -7.5236 2.00000 118 -7.5079 2.00000 119 -7.4586 2.00000 120 -7.4359 2.00000 121 -7.4125 2.00000 122 -7.3189 2.00000 123 -7.3143 2.00000 124 -7.2313 2.00000 125 -7.1989 2.00000 126 -7.0861 2.00000 127 -7.0244 2.00000 128 -7.0085 2.00000 129 -6.8814 2.00000 130 -6.8576 2.00000 131 -6.8196 2.00000 132 -6.7865 2.00000 133 -6.7054 2.00000 134 -6.6827 2.00000 135 -6.6745 2.00000 136 -6.6706 2.00000 137 -6.5093 2.00000 138 -6.4753 2.00000 139 -6.4532 2.00000 140 -6.4504 2.00000 141 -6.4145 2.00000 142 -6.3020 2.00000 143 -6.2901 2.00000 144 -6.2858 2.00000 145 -6.0890 2.00000 146 -6.0766 2.00000 147 -5.8808 2.00000 148 -5.8637 2.00000 149 -5.4756 2.00000 150 -5.4403 2.00000 151 -5.3038 2.00000 152 -5.2955 2.00000 153 -5.0807 2.00000 154 -5.0759 2.00000 155 -5.0132 2.00000 156 -4.9749 2.00000 157 -4.8774 2.00000 158 -4.8629 2.00000 159 -4.6654 2.00000 160 -4.6498 2.00000 161 -4.6395 2.00000 162 -4.6192 2.00000 163 -4.5556 2.00000 164 -4.5467 2.00000 165 -4.4626 2.00000 166 -4.4326 2.00000 167 -4.3925 2.00000 168 -4.3572 2.00000 169 -3.9207 2.00000 170 -3.9176 2.00000 171 -3.8521 2.00000 172 -3.7362 2.00000 173 -3.7315 2.00000 174 -3.7161 2.00000 175 -3.6236 2.00000 176 -3.5807 2.00000 177 -3.5167 2.00000 178 -3.4782 2.00000 179 -3.4684 2.00000 180 -3.4621 2.00000 181 -3.4552 2.00000 182 -3.3625 2.00000 183 -3.3492 2.00000 184 -3.3480 2.00000 185 -3.3208 2.00000 186 -3.2937 2.00000 187 -3.2905 2.00000 188 -3.2581 2.00000 189 -3.2381 2.00000 190 -3.2162 2.00000 191 -3.1995 2.00000 192 -3.1752 2.00000 193 -3.1563 2.00000 194 -3.0695 2.00000 195 -3.0688 2.00000 196 -3.0585 2.00000 197 -3.0040 2.00000 198 -2.9891 2.00000 199 -2.9287 2.00000 200 -2.9226 2.00000 201 -2.8686 2.00000 202 -2.8650 2.00000 203 -2.7882 2.00000 204 -2.7731 2.00000 205 -2.7525 2.00000 206 -2.7279 2.00000 207 -2.6918 2.00000 208 -2.6823 2.00000 209 -2.5353 2.00000 210 -2.5067 2.00000 211 -2.4231 2.00000 212 -2.3989 2.00000 213 -2.3668 2.00000 214 -2.3604 2.00000 215 -2.3370 2.00000 216 -2.3064 2.00000 217 -2.2900 2.00000 218 -2.1726 2.00000 219 -2.1671 2.00000 220 -2.0966 2.00000 221 -2.0903 2.00000 222 -2.0747 2.00000 223 -2.0310 2.00000 224 -1.9421 2.00000 225 -1.9304 2.00000 226 -1.9236 2.00000 227 -1.9188 2.00000 228 -1.9031 2.00000 229 -1.6702 2.00000 230 -1.6507 2.00000 231 -1.6447 2.00000 232 -1.6408 2.00000 233 -1.6213 2.00000 234 -1.6040 2.00000 235 -1.5581 2.00000 236 -1.5264 2.00000 237 -1.4611 2.00000 238 -1.4257 2.00000 239 -1.4043 2.00000 240 -1.3442 2.00000 241 -1.3253 2.00000 242 -1.3043 2.00000 243 -1.2971 2.00000 244 -1.2846 2.00000 245 -1.2610 2.00000 246 -1.2458 2.00000 247 -1.2345 2.00000 248 -1.1913 2.00000 249 -1.1684 2.00000 250 -1.1466 2.00000 251 -1.1428 2.00000 252 -1.1307 2.00000 253 -1.1138 2.00000 254 -1.1089 2.00000 255 -1.0958 2.00000 256 -1.0562 2.00000 257 -1.0455 2.00000 258 -1.0230 2.00000 259 -1.0128 2.00000 260 -1.0094 2.00000 261 -0.9810 2.00000 262 -0.9790 2.00000 263 -0.9671 2.00000 264 -0.9617 2.00000 265 -0.9567 2.00000 266 -0.9464 2.00000 267 -0.9434 2.00000 268 -0.9230 2.00000 269 -0.8774 2.00000 270 -0.8650 2.00000 271 -0.8364 2.00000 272 -0.8343 2.00000 273 -0.7990 2.00000 274 -0.7945 2.00000 275 -0.7616 2.00000 276 -0.7118 2.00000 277 -0.6954 2.00000 278 -0.6487 2.00000 279 -0.4960 2.00000 280 -0.4873 2.00000 281 5.2298 0.00000 282 5.5151 0.00000 283 5.5864 0.00000 284 5.6666 0.00000 285 6.1925 0.00000 286 6.2512 0.00000 287 6.4260 0.00000 288 6.5799 0.00000 289 6.5892 0.00000 290 6.7104 0.00000 291 6.8883 0.00000 292 6.9075 0.00000 293 7.0216 0.00000 294 7.1273 0.00000 295 7.1547 0.00000 296 7.1674 0.00000 297 7.1981 0.00000 298 7.2862 0.00000 299 7.3211 0.00000 300 7.3447 0.00000 301 7.4286 0.00000 302 7.4619 0.00000 303 7.4643 0.00000 304 7.6112 0.00000 305 7.6329 0.00000 306 7.6340 0.00000 307 7.7049 0.00000 308 7.7160 0.00000 309 7.7221 0.00000 310 7.7561 0.00000 311 7.8279 0.00000 312 7.8636 0.00000 313 7.8708 0.00000 314 7.9040 0.00000 315 7.9536 0.00000 316 7.9852 0.00000 317 8.0017 0.00000 318 8.0139 0.00000 319 8.0691 0.00000 320 8.0953 0.00000 321 8.1518 0.00000 322 8.2037 0.00000 323 8.2405 0.00000 324 8.2463 0.00000 325 8.2696 0.00000 326 8.3055 0.00000 327 8.3228 0.00000 328 8.3457 0.00000 329 8.3867 0.00000 330 8.4104 0.00000 331 8.4487 0.00000 332 8.4511 0.00000 333 8.4633 0.00000 334 8.5427 0.00000 335 8.5777 0.00000 336 8.6094 0.00000 337 8.6295 0.00000 338 8.6509 0.00000 339 8.6649 0.00000 340 8.7293 0.00000 341 8.7463 0.00000 342 8.7922 0.00000 343 8.8404 0.00000 344 8.8688 0.00000 345 8.8865 0.00000 346 8.9088 0.00000 347 8.9484 0.00000 348 8.9611 0.00000 349 8.9792 0.00000 350 9.0151 0.00000 351 9.0287 0.00000 352 9.0620 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2104 2.00000 2 -28.2104 2.00000 3 -27.8657 2.00000 4 -27.8656 2.00000 5 -27.7697 2.00000 6 -27.7696 2.00000 7 -27.7635 2.00000 8 -27.7634 2.00000 9 -23.5514 2.00000 10 -23.5454 2.00000 11 -23.4897 2.00000 12 -23.4834 2.00000 13 -23.2596 2.00000 14 -23.2522 2.00000 15 -23.1971 2.00000 16 -23.1944 2.00000 17 -20.0629 2.00000 18 -20.0285 2.00000 19 -20.0078 2.00000 20 -19.9530 2.00000 21 -19.9081 2.00000 22 -19.9013 2.00000 23 -19.8900 2.00000 24 -19.8832 2.00000 25 -19.7987 2.00000 26 -19.7974 2.00000 27 -19.7920 2.00000 28 -19.7913 2.00000 29 -19.7002 2.00000 30 -19.6986 2.00000 31 -19.6919 2.00000 32 -19.6832 2.00000 33 -19.6638 2.00000 34 -19.6502 2.00000 35 -19.6436 2.00000 36 -19.6287 2.00000 37 -19.3990 2.00000 38 -19.3706 2.00000 39 -19.3597 2.00000 40 -19.3533 2.00000 41 -19.3274 2.00000 42 -19.3086 2.00000 43 -19.3022 2.00000 44 -19.2976 2.00000 45 -19.2775 2.00000 46 -19.2684 2.00000 47 -19.2305 2.00000 48 -19.1968 2.00000 49 -19.1854 2.00000 50 -19.1626 2.00000 51 -19.1054 2.00000 52 -19.0824 2.00000 53 -19.0758 2.00000 54 -19.0681 2.00000 55 -19.0191 2.00000 56 -19.0179 2.00000 57 -19.0134 2.00000 58 -19.0006 2.00000 59 -18.9661 2.00000 60 -18.9458 2.00000 61 -18.9096 2.00000 62 -18.8864 2.00000 63 -13.5197 2.00000 64 -13.5187 2.00000 65 -12.9795 2.00000 66 -12.9748 2.00000 67 -12.9026 2.00000 68 -12.9005 2.00000 69 -12.8417 2.00000 70 -12.8366 2.00000 71 -11.7149 2.00000 72 -11.7147 2.00000 73 -11.7122 2.00000 74 -11.7093 2.00000 75 -11.6870 2.00000 76 -11.6867 2.00000 77 -11.3995 2.00000 78 -11.3959 2.00000 79 -11.3711 2.00000 80 -11.3678 2.00000 81 -11.3634 2.00000 82 -11.3608 2.00000 83 -11.3452 2.00000 84 -11.3383 2.00000 85 -11.3139 2.00000 86 -11.3113 2.00000 87 -11.2861 2.00000 88 -11.2810 2.00000 89 -11.2583 2.00000 90 -11.2560 2.00000 91 -11.2551 2.00000 92 -11.2538 2.00000 93 -11.2435 2.00000 94 -11.2411 2.00000 95 -9.5537 2.00000 96 -9.3643 2.00000 97 -9.3478 2.00000 98 -9.2664 2.00000 99 -9.1803 2.00000 100 -9.0924 2.00000 101 -9.0719 2.00000 102 -8.8944 2.00000 103 -8.0622 2.00000 104 -8.0311 2.00000 105 -7.9812 2.00000 106 -7.8597 2.00000 107 -7.8256 2.00000 108 -7.7819 2.00000 109 -7.7615 2.00000 110 -7.7586 2.00000 111 -7.7217 2.00000 112 -7.6570 2.00000 113 -7.6341 2.00000 114 -7.6086 2.00000 115 -7.5854 2.00000 116 -7.5532 2.00000 117 -7.5025 2.00000 118 -7.4782 2.00000 119 -7.4614 2.00000 120 -7.4361 2.00000 121 -7.4177 2.00000 122 -7.3425 2.00000 123 -7.3092 2.00000 124 -7.2462 2.00000 125 -7.1864 2.00000 126 -7.0780 2.00000 127 -7.0219 2.00000 128 -6.9970 2.00000 129 -6.8859 2.00000 130 -6.8792 2.00000 131 -6.8135 2.00000 132 -6.7480 2.00000 133 -6.7411 2.00000 134 -6.7407 2.00000 135 -6.6663 2.00000 136 -6.6351 2.00000 137 -6.4870 2.00000 138 -6.4731 2.00000 139 -6.4587 2.00000 140 -6.4514 2.00000 141 -6.4135 2.00000 142 -6.3121 2.00000 143 -6.3012 2.00000 144 -6.2688 2.00000 145 -6.1021 2.00000 146 -6.0603 2.00000 147 -5.8754 2.00000 148 -5.8742 2.00000 149 -5.4922 2.00000 150 -5.3836 2.00000 151 -5.3395 2.00000 152 -5.2924 2.00000 153 -5.0982 2.00000 154 -5.0653 2.00000 155 -5.0166 2.00000 156 -4.9673 2.00000 157 -4.9382 2.00000 158 -4.7962 2.00000 159 -4.6654 2.00000 160 -4.6437 2.00000 161 -4.6378 2.00000 162 -4.6249 2.00000 163 -4.5893 2.00000 164 -4.5336 2.00000 165 -4.4564 2.00000 166 -4.4407 2.00000 167 -4.3881 2.00000 168 -4.3631 2.00000 169 -3.9215 2.00000 170 -3.9100 2.00000 171 -3.8678 2.00000 172 -3.7510 2.00000 173 -3.7298 2.00000 174 -3.6881 2.00000 175 -3.6093 2.00000 176 -3.5679 2.00000 177 -3.5049 2.00000 178 -3.5000 2.00000 179 -3.4799 2.00000 180 -3.4686 2.00000 181 -3.4323 2.00000 182 -3.3959 2.00000 183 -3.3645 2.00000 184 -3.3298 2.00000 185 -3.2871 2.00000 186 -3.2862 2.00000 187 -3.2856 2.00000 188 -3.2524 2.00000 189 -3.2380 2.00000 190 -3.2176 2.00000 191 -3.2150 2.00000 192 -3.1712 2.00000 193 -3.1562 2.00000 194 -3.0892 2.00000 195 -3.0872 2.00000 196 -3.0687 2.00000 197 -3.0017 2.00000 198 -2.9659 2.00000 199 -2.9418 2.00000 200 -2.9091 2.00000 201 -2.8614 2.00000 202 -2.8556 2.00000 203 -2.7997 2.00000 204 -2.7770 2.00000 205 -2.7515 2.00000 206 -2.7097 2.00000 207 -2.6880 2.00000 208 -2.6760 2.00000 209 -2.5711 2.00000 210 -2.4892 2.00000 211 -2.4186 2.00000 212 -2.3999 2.00000 213 -2.3771 2.00000 214 -2.3465 2.00000 215 -2.3320 2.00000 216 -2.3150 2.00000 217 -2.2899 2.00000 218 -2.1772 2.00000 219 -2.1422 2.00000 220 -2.1151 2.00000 221 -2.0914 2.00000 222 -2.0880 2.00000 223 -2.0332 2.00000 224 -1.9565 2.00000 225 -1.9283 2.00000 226 -1.9216 2.00000 227 -1.9154 2.00000 228 -1.9121 2.00000 229 -1.6669 2.00000 230 -1.6557 2.00000 231 -1.6425 2.00000 232 -1.6371 2.00000 233 -1.6087 2.00000 234 -1.6043 2.00000 235 -1.5484 2.00000 236 -1.5253 2.00000 237 -1.4487 2.00000 238 -1.4310 2.00000 239 -1.3993 2.00000 240 -1.3778 2.00000 241 -1.3304 2.00000 242 -1.3143 2.00000 243 -1.3038 2.00000 244 -1.2975 2.00000 245 -1.2794 2.00000 246 -1.2614 2.00000 247 -1.1998 2.00000 248 -1.1975 2.00000 249 -1.1544 2.00000 250 -1.1478 2.00000 251 -1.1342 2.00000 252 -1.1313 2.00000 253 -1.0984 2.00000 254 -1.0697 2.00000 255 -1.0656 2.00000 256 -1.0540 2.00000 257 -1.0499 2.00000 258 -1.0403 2.00000 259 -1.0399 2.00000 260 -1.0164 2.00000 261 -0.9915 2.00000 262 -0.9899 2.00000 263 -0.9733 2.00000 264 -0.9641 2.00000 265 -0.9605 2.00000 266 -0.9379 2.00000 267 -0.9159 2.00000 268 -0.9053 2.00000 269 -0.8807 2.00000 270 -0.8661 2.00000 271 -0.8438 2.00000 272 -0.8333 2.00000 273 -0.8010 2.00000 274 -0.7926 2.00000 275 -0.7782 2.00000 276 -0.7221 2.00000 277 -0.6888 2.00000 278 -0.6532 2.00000 279 -0.4876 2.00000 280 -0.4861 2.00000 281 5.3226 0.00000 282 5.5247 0.00000 283 5.7474 0.00000 284 5.7829 0.00000 285 5.8596 0.00000 286 5.9905 0.00000 287 6.1874 0.00000 288 6.4846 0.00000 289 6.8009 0.00000 290 6.8200 0.00000 291 6.9604 0.00000 292 7.0494 0.00000 293 7.0751 0.00000 294 7.1533 0.00000 295 7.1589 0.00000 296 7.1959 0.00000 297 7.2156 0.00000 298 7.2570 0.00000 299 7.2987 0.00000 300 7.3995 0.00000 301 7.4319 0.00000 302 7.5180 0.00000 303 7.5788 0.00000 304 7.5801 0.00000 305 7.6002 0.00000 306 7.6647 0.00000 307 7.6944 0.00000 308 7.7163 0.00000 309 7.7196 0.00000 310 7.8167 0.00000 311 7.8379 0.00000 312 7.8395 0.00000 313 7.8590 0.00000 314 7.9292 0.00000 315 7.9310 0.00000 316 7.9596 0.00000 317 8.0091 0.00000 318 8.0453 0.00000 319 8.0456 0.00000 320 8.0817 0.00000 321 8.0953 0.00000 322 8.1465 0.00000 323 8.1734 0.00000 324 8.2232 0.00000 325 8.2400 0.00000 326 8.2759 0.00000 327 8.2760 0.00000 328 8.3429 0.00000 329 8.3853 0.00000 330 8.4229 0.00000 331 8.4346 0.00000 332 8.4608 0.00000 333 8.5109 0.00000 334 8.5622 0.00000 335 8.5722 0.00000 336 8.6046 0.00000 337 8.6373 0.00000 338 8.6473 0.00000 339 8.6843 0.00000 340 8.6937 0.00000 341 8.7360 0.00000 342 8.7373 0.00000 343 8.7540 0.00000 344 8.8622 0.00000 345 8.8640 0.00000 346 8.9532 0.00000 347 8.9806 0.00000 348 8.9863 0.00000 349 9.0341 0.00000 350 9.0376 0.00000 351 9.0789 0.00000 352 9.0899 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 -14.711 0.100 -0.000 -0.000 -0.001 -0.000 -0.000 -0.001 0.100 -2.126 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.785 0.000 -0.000 -16.538 0.000 -0.000 -0.000 -0.001 0.000 -16.788 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.787 -0.000 0.000 -16.539 -0.000 -0.000 -16.538 0.000 -0.000 -16.286 0.000 -0.000 -0.000 -0.001 0.000 -16.540 0.000 0.000 -16.288 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.287 -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 -0.001 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 -0.024 0.000 0.012 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.068 0.017 -0.000 -0.060 -0.004 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.234 0.000 0.000 -1.230 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.012 0.068 0.000 3.069 -0.037 -0.000 -1.096 0.039 0.000 -0.000 0.030 -0.013 -0.005 -0.024 0.017 0.000 -0.037 3.220 -0.000 0.039 -1.228 0.000 0.000 -0.018 -0.010 -0.008 0.000 -0.000 -1.230 -0.000 -0.000 1.237 0.000 0.000 -0.025 -0.005 -0.000 -0.000 -0.000 0.012 -0.060 -0.000 -1.096 0.039 0.000 1.133 -0.040 -0.000 0.000 -0.024 0.013 0.004 0.024 -0.004 -0.000 0.039 -1.228 0.000 -0.040 1.247 -0.000 -0.000 0.014 0.009 0.009 -0.000 -0.000 0.031 0.000 0.000 -0.025 -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 0.030 -0.018 -0.000 -0.024 0.014 -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 -0.008 -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: 2926404 Edisp (eV): -12.38771 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.87978 1133.87978 1133.87978 Ewald -5210.05724 -8249.60497 -7149.76881 -0.00006 0.00007 385.76629 Hartree 6001.24027 3967.43306 4402.61530 0.00002 -0.00001 268.55034 E(xc) -2508.73555 -2513.53394 -2509.70748 0.00005 0.00000 1.14794 Local -9052.94655 -4202.20828 -5513.31349 0.00054 -0.00003 -636.86508 n-local -684.04121 -693.72331 -683.58978 0.00422 -0.00314 -2.37337 augment 156.88636 170.81783 155.44579 -0.00041 -0.00001 -0.36828 Kinetic 10177.80179 10402.07241 10177.72502 0.06685 -0.00075 -16.50033 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97286 -14.97016 -13.70787 -0.00000 0.00000 0.43288 ------------------------------------------------------------------------------------- Total 0.05480 0.16242 -0.42153 0.00000 0.00000 -0.20962 in kB 0.05765 0.17088 -0.44348 0.00000 0.00000 -0.22054 external pressure = -0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1522.85 direct lattice vectors reciprocal lattice vectors 19.898010066 -0.000000000 -0.219022951 0.050309775 -0.062458016 0.004859778 9.949005033 8.005377597 -0.109511471 -0.000000000 0.124916031 -0.000000000 -0.924469881 0.000000000 9.570369074 0.001151366 -0.000000000 0.104600397 length of vectors 19.899215453 12.770307920 9.614915952 0.080347337 0.124916031 0.104606733 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.435E-05 0.540E+02 0.126E+03 -.216E-05 -.543E+02 0.547E+00 0.601E-13 0.345E+00 -.655E-02 -.619E-07 -.635E-03 0.127E+03 -.435E-05 -.540E+02 -.126E+03 0.216E-05 0.543E+02 -.547E+00 -.601E-13 -.345E+00 0.655E-02 0.619E-07 0.635E-03 -.141E+03 0.269E-06 0.632E+02 0.140E+03 0.224E-05 -.634E+02 0.537E+00 0.253E-13 0.145E+00 0.390E-02 0.326E-07 0.299E-02 0.141E+03 -.269E-06 -.632E+02 -.140E+03 -.224E-05 0.634E+02 -.537E+00 -.253E-13 -.145E+00 -.390E-02 -.326E-07 -.299E-02 -.350E+02 -.739E+02 -.637E+02 0.344E+02 0.733E+02 0.642E+02 0.509E+00 0.525E+00 -.402E+00 -.836E-03 0.557E-03 0.218E-04 0.350E+02 -.739E+02 0.637E+02 -.344E+02 0.733E+02 -.642E+02 -.509E+00 0.525E+00 0.402E+00 0.836E-03 0.557E-03 -.219E-04 0.350E+02 0.739E+02 0.637E+02 -.344E+02 -.733E+02 -.642E+02 -.509E+00 -.525E+00 0.402E+00 0.836E-03 -.557E-03 -.218E-04 -.350E+02 0.739E+02 -.637E+02 0.344E+02 -.733E+02 0.642E+02 0.509E+00 -.525E+00 -.402E+00 -.836E-03 -.557E-03 0.219E-04 -.889E-11 -.102E-12 -.738E-12 0.264E-11 0.183E-11 -.234E-11 -.646E-25 0.164E-25 -.517E-25 0.151E-12 0.159E-12 0.904E-13 -.163E-13 -.512E-13 -.785E-14 0.691E-13 0.178E-12 0.372E-13 0.181E-24 -.135E-25 0.000E+00 0.702E-12 -.366E-13 -.111E-11 -.127E-13 0.318E-14 -.239E-13 0.724E-14 -.489E-12 0.221E-13 0.595E-24 0.191E-24 0.207E-24 0.409E-12 0.599E-12 0.863E-12 0.262E-11 0.963E-12 -.198E-11 0.101E-11 0.765E-12 0.109E-12 -.258E-24 -.139E-25 0.000E+00 0.382E-12 -.600E-12 -.663E-13 -.495E+00 0.311E+00 0.145E+01 0.500E+00 -.154E+00 -.177E+01 -.716E-02 -.162E+00 0.309E+00 0.183E-03 0.970E-03 0.480E-03 0.495E+00 0.311E+00 -.145E+01 -.500E+00 -.154E+00 0.177E+01 0.716E-02 -.162E+00 -.309E+00 -.183E-03 0.970E-03 -.480E-03 0.495E+00 -.311E+00 -.145E+01 -.500E+00 0.154E+00 0.177E+01 0.716E-02 0.162E+00 -.309E+00 -.183E-03 -.970E-03 -.480E-03 -.495E+00 -.311E+00 0.145E+01 0.500E+00 0.154E+00 -.177E+01 -.716E-02 0.162E+00 0.309E+00 0.183E-03 -.970E-03 0.480E-03 -.528E+02 0.500E+01 -.643E+01 0.519E+02 -.695E+01 0.692E+01 0.956E+00 0.195E+01 -.506E+00 -.339E-03 0.277E-02 0.421E-04 0.528E+02 0.500E+01 0.643E+01 -.519E+02 -.695E+01 -.692E+01 -.956E+00 0.195E+01 0.506E+00 0.339E-03 0.277E-02 -.420E-04 0.528E+02 -.500E+01 0.643E+01 -.519E+02 0.695E+01 -.692E+01 -.956E+00 -.195E+01 0.506E+00 0.339E-03 -.277E-02 -.421E-04 -.528E+02 -.500E+01 -.643E+01 0.519E+02 0.695E+01 0.692E+01 0.956E+00 -.195E+01 -.506E+00 -.339E-03 -.277E-02 0.420E-04 0.524E+02 -.487E+01 0.112E+02 -.550E+02 0.644E+01 -.112E+02 0.255E+01 -.154E+01 -.470E-02 -.172E-02 0.492E-03 -.210E-02 -.524E+02 -.487E+01 -.112E+02 0.550E+02 0.644E+01 0.112E+02 -.255E+01 -.154E+01 0.470E-02 0.172E-02 0.492E-03 0.210E-02 -.524E+02 0.487E+01 -.112E+02 0.550E+02 -.644E+01 0.112E+02 -.255E+01 0.154E+01 0.470E-02 0.172E-02 -.492E-03 0.210E-02 0.524E+02 0.487E+01 0.112E+02 -.550E+02 -.644E+01 -.112E+02 0.255E+01 0.154E+01 -.470E-02 -.172E-02 -.492E-03 -.210E-02 0.871E+01 -.122E-05 -.548E+02 -.907E+01 -.655E-06 0.550E+02 0.365E+00 -.405E-13 -.233E+00 0.403E-04 0.338E-07 0.326E-02 -.871E+01 0.122E-05 0.548E+02 0.907E+01 0.655E-06 -.550E+02 -.365E+00 0.405E-13 0.233E+00 -.403E-04 -.338E-07 -.326E-02 0.351E+02 -.429E-06 0.719E+02 -.357E+02 0.256E-05 -.724E+02 0.631E+00 0.810E-13 0.465E+00 0.316E-02 0.312E-07 0.627E-02 -.351E+02 0.429E-06 -.719E+02 0.357E+02 -.256E-05 0.724E+02 -.631E+00 -.810E-13 -.465E+00 -.316E-02 -.312E-07 -.627E-02 0.208E+02 -.816E+02 0.311E+02 -.210E+02 0.818E+02 -.316E+02 0.243E+00 -.139E+00 0.392E+00 -.344E-02 0.140E-02 -.349E-03 -.208E+02 -.816E+02 -.311E+02 0.210E+02 0.818E+02 0.316E+02 -.243E+00 -.139E+00 -.392E+00 0.344E-02 0.140E-02 0.349E-03 -.208E+02 0.816E+02 -.311E+02 0.210E+02 -.818E+02 0.316E+02 -.243E+00 0.139E+00 -.392E+00 0.344E-02 -.140E-02 0.349E-03 0.208E+02 0.816E+02 0.311E+02 -.210E+02 -.818E+02 -.316E+02 0.243E+00 0.139E+00 0.392E+00 -.344E-02 -.140E-02 -.349E-03 0.230E+02 -.228E+03 0.100E+03 -.329E+02 0.264E+03 -.120E+03 0.994E+01 -.354E+02 0.201E+02 -.687E-03 0.204E-03 0.749E-03 -.230E+02 -.228E+03 -.100E+03 0.329E+02 0.264E+03 0.120E+03 -.994E+01 -.354E+02 -.201E+02 0.687E-03 0.204E-03 -.750E-03 -.230E+02 0.228E+03 -.100E+03 0.329E+02 -.264E+03 0.120E+03 -.994E+01 0.354E+02 -.201E+02 0.687E-03 -.204E-03 -.749E-03 0.230E+02 0.228E+03 0.100E+03 -.329E+02 -.264E+03 -.120E+03 0.994E+01 0.354E+02 0.201E+02 -.687E-03 -.204E-03 0.750E-03 0.113E+02 0.234E+03 0.111E+03 -.198E+02 -.270E+03 -.133E+03 0.858E+01 0.361E+02 0.222E+02 -.167E-02 0.304E-02 0.203E-02 -.113E+02 0.234E+03 -.111E+03 0.198E+02 -.270E+03 0.133E+03 -.858E+01 0.361E+02 -.222E+02 0.167E-02 0.304E-02 -.203E-02 -.113E+02 -.234E+03 -.111E+03 0.198E+02 0.270E+03 0.133E+03 -.858E+01 -.361E+02 -.222E+02 0.167E-02 -.304E-02 -.203E-02 0.113E+02 -.234E+03 0.111E+03 -.198E+02 0.270E+03 -.133E+03 0.858E+01 -.361E+02 0.222E+02 -.167E-02 -.304E-02 0.203E-02 0.367E+02 0.148E+02 -.234E+03 -.509E+02 -.166E+02 0.275E+03 0.143E+02 0.184E+01 -.410E+02 -.770E-03 0.219E-02 -.956E-03 -.367E+02 0.148E+02 0.234E+03 0.509E+02 -.166E+02 -.275E+03 -.143E+02 0.184E+01 0.410E+02 0.770E-03 0.219E-02 0.955E-03 -.367E+02 -.148E+02 0.234E+03 0.509E+02 0.166E+02 -.275E+03 -.143E+02 -.184E+01 0.410E+02 0.770E-03 -.219E-02 0.956E-03 0.367E+02 -.148E+02 -.234E+03 -.509E+02 0.166E+02 0.275E+03 0.143E+02 -.184E+01 -.410E+02 -.770E-03 -.219E-02 -.955E-03 -.115E+02 -.202E+03 0.996E+02 0.319E+01 0.236E+03 -.116E+03 0.832E+01 -.340E+02 0.165E+02 -.243E-02 0.100E-02 0.673E-03 0.115E+02 -.202E+03 -.996E+02 -.319E+01 0.236E+03 0.116E+03 -.832E+01 -.340E+02 -.165E+02 0.243E-02 0.100E-02 -.673E-03 0.115E+02 0.202E+03 -.996E+02 -.319E+01 -.236E+03 0.116E+03 -.832E+01 0.340E+02 -.165E+02 0.243E-02 -.100E-02 -.673E-03 -.115E+02 0.202E+03 0.996E+02 0.319E+01 -.236E+03 -.116E+03 0.832E+01 0.340E+02 0.165E+02 -.243E-02 -.100E-02 0.673E-03 0.695E+01 0.194E+03 0.104E+03 -.174E+02 -.226E+03 -.120E+03 0.105E+02 0.321E+02 0.161E+02 0.115E-03 0.398E-03 0.122E-02 -.695E+01 0.194E+03 -.104E+03 0.174E+02 -.226E+03 0.120E+03 -.105E+02 0.321E+02 -.161E+02 -.115E-03 0.398E-03 -.122E-02 -.695E+01 -.194E+03 -.104E+03 0.174E+02 0.226E+03 0.120E+03 -.105E+02 -.321E+02 -.161E+02 -.115E-03 -.398E-03 -.122E-02 0.695E+01 -.194E+03 0.104E+03 -.174E+02 0.226E+03 -.120E+03 0.105E+02 -.321E+02 0.161E+02 0.115E-03 -.398E-03 0.122E-02 0.249E+02 -.142E+02 -.223E+03 -.374E+02 0.159E+02 0.262E+03 0.126E+02 -.166E+01 -.389E+02 0.144E-03 0.606E-03 0.215E-02 -.249E+02 -.142E+02 0.223E+03 0.374E+02 0.159E+02 -.262E+03 -.126E+02 -.166E+01 0.389E+02 -.144E-03 0.606E-03 -.215E-02 -.249E+02 0.142E+02 0.223E+03 0.374E+02 -.159E+02 -.262E+03 -.126E+02 0.166E+01 0.389E+02 -.144E-03 -.606E-03 -.215E-02 0.249E+02 0.142E+02 -.223E+03 -.374E+02 -.159E+02 0.262E+03 0.126E+02 0.166E+01 -.389E+02 0.144E-03 -.606E-03 0.215E-02 -.246E+03 -.468E+02 -.139E+02 0.286E+03 0.531E+02 0.180E+02 -.403E+02 -.636E+01 -.411E+01 0.419E-03 0.956E-03 -.522E-03 0.246E+03 -.468E+02 0.139E+02 -.286E+03 0.531E+02 -.180E+02 0.403E+02 -.636E+01 0.411E+01 -.419E-03 0.957E-03 0.522E-03 0.246E+03 0.468E+02 0.139E+02 -.286E+03 -.531E+02 -.180E+02 0.403E+02 0.636E+01 0.411E+01 -.419E-03 -.956E-03 0.522E-03 -.246E+03 0.468E+02 -.139E+02 0.286E+03 -.531E+02 0.180E+02 -.403E+02 0.636E+01 -.411E+01 0.419E-03 -.957E-03 -.522E-03 -.279E+03 0.178E+02 -.136E+01 0.326E+03 -.196E+02 0.237E+01 -.470E+02 0.185E+01 -.104E+01 0.478E-02 0.775E-03 0.142E-02 0.279E+03 0.178E+02 0.136E+01 -.326E+03 -.196E+02 -.237E+01 0.470E+02 0.185E+01 0.104E+01 -.478E-02 0.775E-03 -.142E-02 0.279E+03 -.178E+02 0.136E+01 -.326E+03 0.196E+02 -.237E+01 0.470E+02 -.185E+01 0.104E+01 -.478E-02 -.775E-03 -.142E-02 -.279E+03 -.178E+02 -.136E+01 0.326E+03 0.196E+02 0.237E+01 -.470E+02 -.185E+01 -.104E+01 0.478E-02 -.775E-03 0.142E-02 -.118E+02 -.592E-05 -.122E+03 -.299E+01 0.248E-05 0.900E+02 0.148E+02 0.557E-11 0.320E+02 -.620E-02 -.851E-08 0.674E-02 0.118E+02 0.592E-05 0.122E+03 0.299E+01 -.248E-05 -.900E+02 -.148E+02 -.557E-11 -.320E+02 0.620E-02 0.850E-08 -.674E-02 -.521E+00 0.963E-06 -.109E+03 -.353E+01 -.210E-05 0.759E+02 0.405E+01 0.575E-11 0.331E+02 -.411E-03 -.203E-07 -.530E-03 0.521E+00 -.963E-06 0.109E+03 0.353E+01 0.210E-05 -.759E+02 -.405E+01 -.575E-11 -.331E+02 0.411E-03 0.203E-07 0.530E-03 0.271E+02 0.531E+02 -.166E+01 -.317E+02 -.212E+02 -.843E+01 0.459E+01 -.319E+02 0.101E+02 0.364E-02 0.382E-02 0.513E-02 -.271E+02 0.531E+02 0.166E+01 0.317E+02 -.212E+02 0.843E+01 -.459E+01 -.319E+02 -.101E+02 -.364E-02 0.382E-02 -.513E-02 -.271E+02 -.531E+02 0.166E+01 0.317E+02 0.212E+02 0.843E+01 -.459E+01 0.319E+02 -.101E+02 -.364E-02 -.382E-02 -.513E-02 0.271E+02 -.531E+02 -.166E+01 -.317E+02 0.212E+02 -.843E+01 0.459E+01 0.319E+02 0.101E+02 0.364E-02 -.382E-02 0.513E-02 0.198E+02 -.108E+03 0.154E+03 -.552E+02 0.101E+03 -.172E+03 0.353E+02 0.637E+01 0.180E+02 -.181E-02 0.146E-02 0.358E-02 -.198E+02 -.108E+03 -.154E+03 0.552E+02 0.101E+03 0.172E+03 -.353E+02 0.637E+01 -.180E+02 0.181E-02 0.146E-02 -.358E-02 -.198E+02 0.108E+03 -.154E+03 0.552E+02 -.101E+03 0.172E+03 -.353E+02 -.637E+01 -.180E+02 0.181E-02 -.146E-02 -.358E-02 0.198E+02 0.108E+03 0.154E+03 -.552E+02 -.101E+03 -.172E+03 0.353E+02 -.637E+01 0.180E+02 -.181E-02 -.146E-02 0.358E-02 0.221E+02 0.100E+03 0.119E+03 -.589E+02 -.877E+02 -.123E+03 0.368E+02 -.124E+02 0.390E+01 0.185E-02 0.343E-02 -.664E-02 -.221E+02 0.100E+03 -.119E+03 0.589E+02 -.877E+02 0.123E+03 -.368E+02 -.124E+02 -.390E+01 -.185E-02 0.343E-02 0.664E-02 -.221E+02 -.100E+03 -.119E+03 0.589E+02 0.877E+02 0.123E+03 -.368E+02 0.124E+02 -.390E+01 -.185E-02 -.343E-02 0.664E-02 0.221E+02 -.100E+03 0.119E+03 -.589E+02 0.877E+02 -.123E+03 0.368E+02 0.124E+02 0.390E+01 0.185E-02 -.343E-02 -.664E-02 -.181E+02 0.337E+02 -.283E+02 0.397E+02 -.118E+02 0.413E+02 -.216E+02 -.220E+02 -.130E+02 0.635E-04 -.152E-02 0.158E-02 0.181E+02 0.337E+02 0.283E+02 -.397E+02 -.118E+02 -.413E+02 0.216E+02 -.220E+02 0.130E+02 -.634E-04 -.152E-02 -.158E-02 0.181E+02 -.337E+02 0.283E+02 -.397E+02 0.118E+02 -.413E+02 0.216E+02 0.220E+02 0.130E+02 -.635E-04 0.152E-02 -.158E-02 -.181E+02 -.337E+02 -.283E+02 0.397E+02 0.118E+02 0.413E+02 -.216E+02 0.220E+02 -.130E+02 0.634E-04 0.152E-02 0.158E-02 0.344E+02 -.339E-05 -.527E+02 -.627E+02 0.125E-07 0.298E+02 0.282E+02 0.399E-11 0.229E+02 0.366E-03 -.298E-07 -.551E-02 -.344E+02 0.339E-05 0.527E+02 0.627E+02 -.125E-07 -.298E+02 -.282E+02 -.399E-11 -.229E+02 -.366E-03 0.298E-07 0.551E-02 -.737E+02 -.180E-05 -.350E+02 0.816E+02 0.541E-06 0.363E+02 -.788E+01 -.220E-12 -.125E+01 0.271E-03 0.308E-09 0.371E-03 0.737E+02 0.180E-05 0.350E+02 -.816E+02 -.541E-06 -.363E+02 0.788E+01 0.220E-12 0.125E+01 -.271E-03 -.308E-09 -.371E-03 0.292E+02 0.593E-07 -.947E+02 -.329E+02 0.428E-06 0.102E+03 0.380E+01 -.132E-11 -.758E+01 0.112E-03 -.102E-07 -.216E-03 -.292E+02 -.593E-07 0.947E+02 0.329E+02 -.428E-06 -.102E+03 -.380E+01 0.132E-11 0.758E+01 -.112E-03 0.102E-07 0.216E-03 -.533E+02 -.111E-05 -.393E+02 0.601E+02 -.180E-06 0.422E+02 -.677E+01 -.502E-12 -.287E+01 -.403E-03 -.337E-08 -.296E-03 0.533E+02 0.111E-05 0.393E+02 -.601E+02 0.180E-06 -.422E+02 0.677E+01 0.502E-12 0.287E+01 0.403E-03 0.337E-08 0.296E-03 0.482E+02 -.298E-06 -.895E+02 -.534E+02 0.587E-07 0.962E+02 0.522E+01 -.115E-11 -.665E+01 0.352E-04 -.256E-08 -.264E-03 -.482E+02 0.298E-06 0.895E+02 0.534E+02 -.587E-07 -.962E+02 -.522E+01 0.115E-11 0.665E+01 -.352E-04 0.256E-08 0.264E-03 -.351E+02 0.276E+02 -.493E+02 0.395E+02 -.296E+02 0.545E+02 -.433E+01 0.193E+01 -.522E+01 0.175E-03 0.236E-03 -.981E-04 0.351E+02 0.276E+02 0.493E+02 -.395E+02 -.296E+02 -.545E+02 0.433E+01 0.193E+01 0.522E+01 -.175E-03 0.236E-03 0.981E-04 0.351E+02 -.276E+02 0.493E+02 -.395E+02 0.296E+02 -.545E+02 0.433E+01 -.193E+01 0.522E+01 -.175E-03 -.236E-03 0.981E-04 -.351E+02 -.276E+02 -.493E+02 0.395E+02 0.296E+02 0.545E+02 -.433E+01 -.193E+01 -.522E+01 0.175E-03 -.236E-03 -.981E-04 0.418E+02 0.649E+02 0.196E+02 -.461E+02 -.710E+02 -.215E+02 0.421E+01 0.608E+01 0.191E+01 0.111E-03 0.607E-04 0.100E-03 -.418E+02 0.649E+02 -.196E+02 0.461E+02 -.710E+02 0.215E+02 -.421E+01 0.608E+01 -.191E+01 -.111E-03 0.607E-04 -.100E-03 -.418E+02 -.649E+02 -.196E+02 0.461E+02 0.710E+02 0.215E+02 -.421E+01 -.608E+01 -.191E+01 -.111E-03 -.607E-04 -.100E-03 0.418E+02 -.649E+02 0.196E+02 -.461E+02 0.710E+02 -.215E+02 0.421E+01 -.608E+01 0.191E+01 0.111E-03 -.607E-04 0.100E-03 -.626E+02 -.185E+02 0.470E+02 0.695E+02 0.181E+02 -.506E+02 -.696E+01 0.389E+00 0.363E+01 -.161E-03 0.370E-03 0.182E-03 0.626E+02 -.185E+02 -.470E+02 -.695E+02 0.181E+02 0.506E+02 0.696E+01 0.389E+00 -.363E+01 0.161E-03 0.370E-03 -.182E-03 0.626E+02 0.185E+02 -.470E+02 -.695E+02 -.181E+02 0.506E+02 0.696E+01 -.389E+00 -.363E+01 0.161E-03 -.370E-03 -.182E-03 -.626E+02 0.185E+02 0.470E+02 0.695E+02 -.181E+02 -.506E+02 -.696E+01 -.389E+00 0.363E+01 -.161E-03 -.370E-03 0.182E-03 -.198E+02 -.454E+02 -.241E+02 0.212E+02 0.489E+02 0.310E+02 -.136E+01 -.352E+01 -.688E+01 -.292E-03 0.330E-03 0.915E-04 0.198E+02 -.454E+02 0.241E+02 -.212E+02 0.489E+02 -.310E+02 0.136E+01 -.352E+01 0.688E+01 0.292E-03 0.330E-03 -.915E-04 0.198E+02 0.454E+02 0.241E+02 -.212E+02 -.489E+02 -.310E+02 0.136E+01 0.352E+01 0.688E+01 0.292E-03 -.330E-03 -.915E-04 -.198E+02 0.454E+02 -.241E+02 0.212E+02 -.489E+02 0.310E+02 -.136E+01 0.352E+01 -.688E+01 -.292E-03 -.330E-03 0.915E-04 -.530E+02 0.270E+02 0.652E+02 0.586E+02 -.276E+02 -.714E+02 -.564E+01 0.521E+00 0.617E+01 -.165E-03 0.431E-03 -.201E-04 0.530E+02 0.270E+02 -.652E+02 -.586E+02 -.276E+02 0.714E+02 0.564E+01 0.521E+00 -.617E+01 0.165E-03 0.431E-03 0.201E-04 0.530E+02 -.270E+02 -.652E+02 -.586E+02 0.276E+02 0.714E+02 0.564E+01 -.521E+00 -.617E+01 0.165E-03 -.431E-03 0.201E-04 -.530E+02 -.270E+02 0.652E+02 0.586E+02 0.276E+02 -.714E+02 -.564E+01 -.521E+00 0.617E+01 -.165E-03 -.431E-03 -.201E-04 -.305E+02 0.490E+02 -.235E+02 0.331E+02 -.529E+02 0.299E+02 -.264E+01 0.390E+01 -.639E+01 0.103E-03 0.235E-04 -.112E-03 0.305E+02 0.490E+02 0.235E+02 -.331E+02 -.529E+02 -.299E+02 0.264E+01 0.390E+01 0.639E+01 -.103E-03 0.235E-04 0.112E-03 0.305E+02 -.490E+02 0.235E+02 -.331E+02 0.529E+02 -.299E+02 0.264E+01 -.390E+01 0.639E+01 -.103E-03 -.235E-04 0.112E-03 -.305E+02 -.490E+02 -.235E+02 0.331E+02 0.529E+02 0.299E+02 -.264E+01 -.390E+01 -.639E+01 0.103E-03 -.235E-04 -.112E-03 -.269E+01 0.802E+02 -.261E+01 0.337E+01 -.880E+02 0.196E+01 -.716E+00 0.768E+01 0.634E+00 0.226E-03 -.354E-04 0.429E-04 0.269E+01 0.802E+02 0.261E+01 -.337E+01 -.880E+02 -.196E+01 0.716E+00 0.768E+01 -.634E+00 -.226E-03 -.354E-04 -.429E-04 0.269E+01 -.802E+02 0.261E+01 -.337E+01 0.880E+02 -.196E+01 0.716E+00 -.768E+01 -.634E+00 -.226E-03 0.354E-04 -.429E-04 -.269E+01 -.802E+02 -.261E+01 0.337E+01 0.880E+02 0.196E+01 -.716E+00 -.768E+01 0.634E+00 0.226E-03 0.354E-04 0.429E-04 0.463E+02 -.112E+02 0.214E+02 -.531E+02 0.130E+02 -.252E+02 0.677E+01 -.183E+01 0.380E+01 -.131E-03 0.206E-03 0.847E-06 -.463E+02 -.112E+02 -.214E+02 0.531E+02 0.130E+02 0.252E+02 -.677E+01 -.183E+01 -.380E+01 0.131E-03 0.206E-03 -.835E-06 -.463E+02 0.112E+02 -.214E+02 0.531E+02 -.130E+02 0.252E+02 -.677E+01 0.183E+01 -.380E+01 0.131E-03 -.206E-03 -.847E-06 0.463E+02 0.112E+02 0.214E+02 -.531E+02 -.130E+02 -.252E+02 0.677E+01 0.183E+01 0.380E+01 -.131E-03 -.206E-03 0.835E-06 -.594E+02 0.504E-06 0.155E+02 0.664E+02 0.168E-06 -.180E+02 -.707E+01 0.426E-12 0.246E+01 -.651E-03 -.327E-08 -.217E-03 0.594E+02 -.504E-06 -.155E+02 -.664E+02 -.168E-06 0.180E+02 0.707E+01 -.426E-12 -.246E+01 0.651E-03 0.327E-08 0.217E-03 0.134E+02 -.974E-07 -.800E+02 -.138E+02 -.120E-07 0.882E+02 0.427E+00 -.142E-11 -.814E+01 -.311E-03 -.117E-08 0.142E-03 -.134E+02 0.974E-07 0.800E+02 0.138E+02 0.120E-07 -.882E+02 -.427E+00 0.142E-11 0.814E+01 0.311E-03 0.117E-08 -.142E-03 ----------------------------------------------------------------------------------------------- -.237E-09 -.262E-09 0.398E-09 -.330E-12 -.581E-13 0.128E-12 0.977E-14 0.977E-14 0.355E-14 0.207E-10 0.228E-10 -.237E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43959 0.00000 3.87422 0.013049 -0.000000 -0.002601 5.53395 0.00000 5.47713 -0.013049 0.000000 0.002601 2.92518 0.00000 8.85339 0.001927 0.000000 0.002524 16.04836 0.00000 0.49795 -0.001927 -0.000000 -0.002524 23.00752 4.92421 7.79022 0.003176 0.003107 -0.000667 15.86403 4.92421 1.34210 -0.003176 0.003107 0.000667 5.91502 3.08117 1.45161 -0.003176 -0.003107 0.000667 13.05852 3.08117 7.89973 0.003176 -0.003107 -0.000667 9.48677 0.00000 4.67567 0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.51227 4.00269 4.73043 0.000000 0.000000 -0.000000 14.46127 4.00269 4.62092 0.000000 0.000000 -0.000000 19.70287 4.01329 2.14595 -0.002610 -0.023679 -0.001309 19.16868 4.01329 6.98637 0.002610 -0.023679 0.001309 9.21968 3.99208 7.09588 0.002610 0.023679 0.001309 9.75386 3.99208 2.25546 -0.002610 0.023679 -0.001309 21.33438 5.26518 4.71170 0.000241 0.003962 -0.003350 17.53717 5.26518 4.42063 -0.000241 0.003962 0.003350 7.58816 2.74019 4.53014 -0.000241 -0.003962 0.003350 11.38538 2.74019 4.82121 0.000241 -0.003962 -0.003350 17.04419 2.74956 9.26151 0.000811 0.023798 -0.009687 21.82736 2.74956 -0.12919 -0.000811 0.023798 0.009687 11.87835 5.25582 -0.01968 -0.000811 -0.023798 0.009687 7.09519 5.25582 9.37102 0.000811 -0.023798 -0.009687 3.90965 0.00000 2.54149 0.003913 0.000000 0.007383 15.06389 0.00000 6.80986 -0.003913 -0.000000 -0.007383 2.23391 0.00000 5.75293 0.020572 0.000000 0.011051 16.73963 0.00000 3.59842 -0.020572 -0.000000 -0.011051 23.43400 6.21355 1.02833 -0.007010 -0.001097 -0.005216 15.43755 6.21355 8.10399 0.007010 -0.001097 0.005216 5.48854 1.79183 8.21351 0.007010 0.001097 0.005216 13.48500 1.79183 1.13784 -0.007010 0.001097 -0.005216 20.44168 3.86403 8.57161 -0.002639 -0.011784 -0.002205 18.42987 3.86403 0.56072 0.002639 -0.011784 0.002205 8.48086 4.14135 0.67023 0.002639 0.011784 0.002205 10.49268 4.14135 8.68112 -0.002639 0.011784 -0.002205 20.92950 4.15670 3.81919 0.003025 0.013478 0.012457 17.94205 4.15670 5.31313 -0.003025 0.013478 -0.012457 7.99304 3.84867 5.42264 -0.003025 -0.013478 -0.012457 10.98050 3.84867 3.92870 0.003025 -0.013478 0.012457 20.74976 5.08087 6.05464 0.007865 0.004676 -0.010271 18.12180 5.08087 3.07769 -0.007865 0.004676 0.010271 8.17279 2.92450 3.18720 -0.007865 -0.004676 0.010271 10.80075 2.92450 6.16415 0.007865 -0.004676 -0.010271 20.89203 6.57823 4.11992 -0.004743 -0.019649 0.007281 17.97952 6.57823 5.01240 0.004743 -0.019649 -0.007281 8.03051 1.42714 5.12191 0.004743 0.019649 -0.007281 10.94303 1.42714 4.22943 -0.004743 0.019649 0.007281 20.38126 1.45107 8.86414 -0.004304 -0.005353 -0.004328 18.49029 1.45107 0.26818 0.004304 -0.005353 0.004328 8.54129 6.55431 0.37769 0.004304 0.005353 0.004328 10.43225 6.55431 8.97365 -0.004304 0.005353 -0.004328 21.29260 2.95194 1.24886 -0.000912 -0.006090 -0.018722 17.57895 2.95194 7.88346 0.000912 -0.006090 0.018722 7.62994 5.05343 7.99297 0.000912 0.006090 0.018722 11.34360 5.05343 1.35837 -0.000912 0.006090 -0.018722 22.82133 5.33725 4.81881 -0.014254 -0.001854 0.004062 16.05022 5.33725 4.31352 0.014254 -0.001854 -0.004062 6.10121 2.66812 4.42303 0.014254 0.001854 -0.004062 12.87233 2.66812 4.92832 -0.014254 0.001854 0.004062 3.39908 2.68822 0.10750 0.000418 0.000103 -0.000555 15.57446 2.68822 9.24385 -0.000418 0.000103 0.000555 25.52346 5.31716 9.13433 -0.000418 -0.000103 0.000555 13.34809 5.31716 -0.00201 0.000418 -0.000103 -0.000555 0.75971 0.00000 1.93123 0.009709 0.000000 0.016057 18.21383 0.00000 7.42012 -0.009709 -0.000000 -0.016057 10.01504 0.00000 6.63672 -0.003536 0.000000 0.010231 8.95850 0.00000 2.71463 0.003536 -0.000000 -0.010231 3.64160 2.72690 6.10374 -0.009739 0.007724 0.005235 15.33194 2.72690 3.24761 0.009739 0.007724 -0.005235 25.28094 5.27847 3.13810 0.009739 -0.007724 -0.005235 13.59061 5.27847 5.99423 -0.009739 -0.007724 0.005235 20.43224 5.83308 1.47950 0.007521 0.002293 -0.001932 18.43931 5.83308 7.65282 -0.007521 0.002293 0.001932 8.49030 2.17230 7.76234 -0.007521 -0.002293 0.001932 10.48324 2.17230 1.58901 0.007521 -0.002293 -0.001932 19.81820 2.18376 6.21869 0.008396 0.041188 0.010095 19.05335 2.18376 2.91363 -0.008396 0.041188 -0.010095 9.10435 5.82162 3.02314 -0.008396 -0.041188 -0.010095 9.86919 5.82162 6.32821 0.008396 -0.041188 0.010095 3.61013 3.00059 3.18273 0.004672 -0.001981 0.005172 15.36341 3.00059 6.16861 -0.004672 -0.001981 -0.005172 25.31242 5.00478 6.05910 -0.004672 0.001981 -0.005172 13.55913 5.00478 3.07322 0.004672 0.001981 0.005172 12.28165 0.00000 7.92741 -0.002267 -0.000000 -0.006577 6.69189 0.00000 1.42394 0.002267 0.000000 0.006577 1.72927 0.00000 2.10110 -0.025444 -0.000000 -0.004489 17.24427 0.00000 7.25024 0.025444 0.000000 0.004489 0.33471 0.00000 2.80516 -0.015041 -0.000000 -0.005081 18.63883 0.00000 6.54618 0.015041 0.000000 0.005081 10.92908 0.00000 7.04086 0.016974 -0.000000 -0.016660 8.04446 0.00000 2.31048 -0.016974 0.000000 0.016660 9.41905 0.00000 7.40386 -0.016334 0.000000 0.000930 9.55449 0.00000 1.94749 0.016334 -0.000000 -0.000930 4.25390 2.42909 6.84397 0.002657 -0.006853 0.000158 14.71964 2.42909 2.50738 -0.002657 -0.006853 -0.000158 24.66864 5.57629 2.39787 -0.002657 0.006853 -0.000158 14.20291 5.57629 6.73445 0.002657 0.006853 0.000158 3.10768 1.92519 5.86583 0.008388 -0.005387 0.010695 15.86586 1.92519 3.48552 -0.008388 -0.005387 -0.010695 25.81487 6.08019 3.37600 -0.008388 0.005387 -0.010695 13.05668 6.08019 5.75632 0.008388 0.005387 0.010695 21.31869 5.78679 1.04414 0.000201 -0.001579 -0.002062 17.55286 5.78679 8.08818 -0.000201 -0.001579 0.002062 7.60385 2.21859 8.19769 -0.000201 0.001579 0.002062 11.36969 2.21859 1.15365 0.000201 0.001579 -0.002062 20.62523 6.27272 2.34365 -0.009744 0.006024 0.004312 18.24632 6.27272 6.78868 0.009744 0.006024 -0.004312 8.29732 1.73266 6.89819 0.009744 -0.006024 -0.004312 10.67623 1.73266 2.45316 -0.009744 -0.006024 0.004312 20.49226 2.11967 5.51693 -0.009747 0.001865 0.006967 18.37929 2.11967 3.61539 0.009747 0.001865 -0.006967 8.43028 5.88571 3.72490 0.009747 -0.001865 -0.006967 10.54326 5.88571 5.62645 -0.009747 -0.001865 0.006967 20.17066 1.69710 7.00228 0.011879 -0.015791 -0.023186 18.70089 1.69710 2.13004 -0.011879 -0.015791 0.023186 8.75188 6.30828 2.23955 -0.011879 0.015791 0.023186 10.22166 6.30828 7.11180 0.011879 0.015791 -0.023186 3.69295 2.01859 3.09587 -0.003818 -0.003073 0.002712 15.28059 2.01859 6.25548 0.003818 -0.003073 -0.002712 25.22960 5.98678 6.14597 0.003818 0.003073 -0.002712 13.64195 5.98678 2.98635 -0.003818 0.003073 0.002712 22.66806 3.21418 2.49135 0.004715 -0.005646 0.005756 16.20349 3.21418 6.64097 -0.004715 -0.005646 -0.005756 6.25448 4.79120 6.75048 -0.004715 0.005646 -0.005756 12.71906 4.79120 2.60086 0.004715 0.005646 0.005756 13.22871 0.00000 7.62998 0.000300 0.000000 0.002509 5.74483 0.00000 1.72137 -0.000300 -0.000000 -0.002509 12.25736 0.00000 8.90809 0.011037 -0.000000 -0.007166 6.71618 0.00000 0.44326 -0.011037 0.000000 0.007166 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7311793100 eV energy without entropy= -689.7311793100 energy(sigma->0) = -689.73117931 d Force = 0.8371818E-03[ 0.658E-03, 0.102E-02] d Energy = 0.9344024E-03-0.972E-04 d Force =-0.1850003E+00[-0.185E+00,-0.185E+00] d Ewald =-0.3953688E+00 0.210E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1171798E-02 (-0.1533725E+00) number of electron 560.0000015 magnetization augmentation part 35.0922296 magnetization free energy = -0.677342293040E+03 energy without entropy= -0.677342293040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.2858420E-02 (-0.3369726E-02) number of electron 560.0000015 magnetization augmentation part 35.0914140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8749 0.8749 free energy = -0.677345151460E+03 energy without entropy= -0.677345151460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2254314E-03 (-0.6559278E-04) number of electron 560.0000015 magnetization augmentation part 35.0907192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5298 0.9976 2.0620 free energy = -0.677344926029E+03 energy without entropy= -0.677344926029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8779179E-04 (-0.6210324E-04) number of electron 560.0000015 magnetization augmentation part 35.0905833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 2.2661 0.9030 0.9030 free energy = -0.677344838237E+03 energy without entropy= -0.677344838237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3906534E-06 (-0.1062089E-04) number of electron 560.0000015 magnetization augmentation part 35.0907699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3142 2.3842 1.0344 1.0344 0.8039 free energy = -0.677344837846E+03 energy without entropy= -0.677344837846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1502478E-05 (-0.2248351E-05) number of electron 560.0000015 magnetization augmentation part 35.0907699 magnetization free energy = -0.677344836344E+03 energy without entropy= -0.677344836344E+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 -35.4944 2 -35.4944 3 -35.1277 4 -35.1277 5 -35.0398 6 -35.0398 7 -35.0398 8 -35.0398 9 -39.1077 10 -39.1691 11 -39.0301 12 -39.0301 13 -39.0350 14 -39.0350 15 -39.0350 16 -39.0350 17 -95.1317 18 -95.1317 19 -95.1317 20 -95.1317 21 -94.8528 22 -94.8528 23 -94.8528 24 -94.8528 25 -93.8589 26 -93.8589 27 -93.3242 28 -93.3242 29 -93.2247 30 -93.2247 31 -93.2247 32 -93.2247 33 -74.4167 34 -74.4167 35 -74.4167 36 -74.4167 37 -74.6210 38 -74.6210 39 -74.6210 40 -74.6210 41 -74.6155 42 -74.6155 43 -74.6155 44 -74.6155 45 -74.8138 46 -74.8138 47 -74.8138 48 -74.8138 49 -74.5967 50 -74.5967 51 -74.5967 52 -74.5967 53 -74.5045 54 -74.5045 55 -74.5045 56 -74.5045 57 -74.7066 58 -74.7066 59 -74.7066 60 -74.7066 61 -74.1796 62 -74.1796 63 -74.1796 64 -74.1796 65 -75.1729 66 -75.1729 67 -74.8623 68 -74.8623 69 -75.0864 70 -75.0864 71 -75.0864 72 -75.0864 73 -74.8624 74 -74.8624 75 -74.8624 76 -74.8624 77 -75.2826 78 -75.2826 79 -75.2826 80 -75.2826 81 -75.1130 82 -75.1130 83 -75.1130 84 -75.1130 85 -75.0532 86 -75.0532 87 -38.6923 88 -38.6923 89 -39.0933 90 -39.0933 91 -38.0180 92 -38.0180 93 -38.9501 94 -38.9501 95 -38.2458 96 -38.2458 97 -38.2458 98 -38.2458 99 -38.5536 100 -38.5536 101 -38.5536 102 -38.5536 103 -38.2687 104 -38.2687 105 -38.2687 106 -38.2687 107 -38.4997 108 -38.4997 109 -38.4997 110 -38.4997 111 -39.0300 112 -39.0300 113 -39.0300 114 -39.0300 115 -38.7427 116 -38.7427 117 -38.7427 118 -38.7427 119 -38.6161 120 -38.6160 121 -38.6161 122 -38.6160 123 -38.4566 124 -38.4566 125 -38.4566 126 -38.4566 127 -38.5632 128 -38.5632 129 -38.7292 130 -38.7292 E-fermi : -0.2270 XC(G=0): -8.5478 alpha+bet : -7.7360 Fermi energy: -0.2270145432 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2117 2.00000 2 -28.2117 2.00000 3 -27.8623 2.00000 4 -27.8623 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7635 2.00000 8 -27.7635 2.00000 9 -23.5543 2.00000 10 -23.5452 2.00000 11 -23.4892 2.00000 12 -23.4861 2.00000 13 -23.2545 2.00000 14 -23.2488 2.00000 15 -23.1940 2.00000 16 -23.1895 2.00000 17 -20.0589 2.00000 18 -20.0335 2.00000 19 -19.9895 2.00000 20 -19.9672 2.00000 21 -19.9250 2.00000 22 -19.9024 2.00000 23 -19.8869 2.00000 24 -19.8836 2.00000 25 -19.8187 2.00000 26 -19.8006 2.00000 27 -19.7906 2.00000 28 -19.7901 2.00000 29 -19.7010 2.00000 30 -19.6966 2.00000 31 -19.6857 2.00000 32 -19.6820 2.00000 33 -19.6734 2.00000 34 -19.6526 2.00000 35 -19.6453 2.00000 36 -19.6375 2.00000 37 -19.4135 2.00000 38 -19.3696 2.00000 39 -19.3662 2.00000 40 -19.3560 2.00000 41 -19.3196 2.00000 42 -19.3176 2.00000 43 -19.2986 2.00000 44 -19.2949 2.00000 45 -19.2752 2.00000 46 -19.2746 2.00000 47 -19.2228 2.00000 48 -19.2186 2.00000 49 -19.1986 2.00000 50 -19.1561 2.00000 51 -19.1034 2.00000 52 -19.0757 2.00000 53 -19.0698 2.00000 54 -19.0650 2.00000 55 -19.0179 2.00000 56 -19.0141 2.00000 57 -19.0112 2.00000 58 -19.0016 2.00000 59 -18.9634 2.00000 60 -18.9434 2.00000 61 -18.9064 2.00000 62 -18.8825 2.00000 63 -13.5153 2.00000 64 -13.5138 2.00000 65 -12.9794 2.00000 66 -12.9739 2.00000 67 -12.9052 2.00000 68 -12.9027 2.00000 69 -12.8430 2.00000 70 -12.8399 2.00000 71 -11.7152 2.00000 72 -11.7151 2.00000 73 -11.7127 2.00000 74 -11.7109 2.00000 75 -11.6860 2.00000 76 -11.6859 2.00000 77 -11.3959 2.00000 78 -11.3916 2.00000 79 -11.3679 2.00000 80 -11.3635 2.00000 81 -11.3615 2.00000 82 -11.3587 2.00000 83 -11.3421 2.00000 84 -11.3382 2.00000 85 -11.3140 2.00000 86 -11.3104 2.00000 87 -11.2854 2.00000 88 -11.2813 2.00000 89 -11.2589 2.00000 90 -11.2554 2.00000 91 -11.2542 2.00000 92 -11.2541 2.00000 93 -11.2433 2.00000 94 -11.2415 2.00000 95 -9.6027 2.00000 96 -9.4316 2.00000 97 -9.3980 2.00000 98 -9.2433 2.00000 99 -9.2288 2.00000 100 -9.0051 2.00000 101 -8.9965 2.00000 102 -8.8455 2.00000 103 -8.1109 2.00000 104 -7.9809 2.00000 105 -7.9004 2.00000 106 -7.8506 2.00000 107 -7.8325 2.00000 108 -7.8185 2.00000 109 -7.7730 2.00000 110 -7.7499 2.00000 111 -7.7395 2.00000 112 -7.6406 2.00000 113 -7.6388 2.00000 114 -7.6168 2.00000 115 -7.5811 2.00000 116 -7.5619 2.00000 117 -7.5422 2.00000 118 -7.5071 2.00000 119 -7.4732 2.00000 120 -7.4632 2.00000 121 -7.4082 2.00000 122 -7.3266 2.00000 123 -7.3234 2.00000 124 -7.2042 2.00000 125 -7.1299 2.00000 126 -7.1205 2.00000 127 -7.0930 2.00000 128 -7.0190 2.00000 129 -6.9178 2.00000 130 -6.8812 2.00000 131 -6.7820 2.00000 132 -6.7707 2.00000 133 -6.7409 2.00000 134 -6.7241 2.00000 135 -6.6802 2.00000 136 -6.6361 2.00000 137 -6.5257 2.00000 138 -6.5171 2.00000 139 -6.5113 2.00000 140 -6.3897 2.00000 141 -6.3749 2.00000 142 -6.3646 2.00000 143 -6.2412 2.00000 144 -6.2335 2.00000 145 -6.0879 2.00000 146 -6.0850 2.00000 147 -5.8972 2.00000 148 -5.8577 2.00000 149 -5.4917 2.00000 150 -5.4537 2.00000 151 -5.3217 2.00000 152 -5.3024 2.00000 153 -5.0849 2.00000 154 -5.0289 2.00000 155 -5.0218 2.00000 156 -4.9673 2.00000 157 -4.9593 2.00000 158 -4.8028 2.00000 159 -4.6808 2.00000 160 -4.6691 2.00000 161 -4.6653 2.00000 162 -4.5868 2.00000 163 -4.5398 2.00000 164 -4.4999 2.00000 165 -4.4878 2.00000 166 -4.4474 2.00000 167 -4.3039 2.00000 168 -4.2906 2.00000 169 -3.9337 2.00000 170 -3.8558 2.00000 171 -3.8313 2.00000 172 -3.7894 2.00000 173 -3.7570 2.00000 174 -3.7327 2.00000 175 -3.6544 2.00000 176 -3.6183 2.00000 177 -3.6103 2.00000 178 -3.5809 2.00000 179 -3.5421 2.00000 180 -3.4911 2.00000 181 -3.4011 2.00000 182 -3.3959 2.00000 183 -3.3956 2.00000 184 -3.3747 2.00000 185 -3.3331 2.00000 186 -3.3182 2.00000 187 -3.2960 2.00000 188 -3.2571 2.00000 189 -3.2565 2.00000 190 -3.2355 2.00000 191 -3.1772 2.00000 192 -3.1271 2.00000 193 -3.1088 2.00000 194 -3.0852 2.00000 195 -3.0520 2.00000 196 -2.9791 2.00000 197 -2.9742 2.00000 198 -2.9578 2.00000 199 -2.9439 2.00000 200 -2.8923 2.00000 201 -2.8749 2.00000 202 -2.8060 2.00000 203 -2.7366 2.00000 204 -2.7295 2.00000 205 -2.7156 2.00000 206 -2.6906 2.00000 207 -2.6716 2.00000 208 -2.6540 2.00000 209 -2.5432 2.00000 210 -2.5279 2.00000 211 -2.4293 2.00000 212 -2.3974 2.00000 213 -2.3902 2.00000 214 -2.3819 2.00000 215 -2.3155 2.00000 216 -2.3092 2.00000 217 -2.2981 2.00000 218 -2.2463 2.00000 219 -2.2106 2.00000 220 -2.1467 2.00000 221 -2.0844 2.00000 222 -2.0843 2.00000 223 -2.0635 2.00000 224 -1.9272 2.00000 225 -1.9245 2.00000 226 -1.9188 2.00000 227 -1.9049 2.00000 228 -1.8784 2.00000 229 -1.6813 2.00000 230 -1.6772 2.00000 231 -1.6663 2.00000 232 -1.6553 2.00000 233 -1.6201 2.00000 234 -1.6148 2.00000 235 -1.5387 2.00000 236 -1.5088 2.00000 237 -1.4269 2.00000 238 -1.4251 2.00000 239 -1.4079 2.00000 240 -1.3475 2.00000 241 -1.3167 2.00000 242 -1.3093 2.00000 243 -1.3083 2.00000 244 -1.3036 2.00000 245 -1.2693 2.00000 246 -1.2265 2.00000 247 -1.2218 2.00000 248 -1.1972 2.00000 249 -1.1934 2.00000 250 -1.1723 2.00000 251 -1.1426 2.00000 252 -1.1087 2.00000 253 -1.1080 2.00000 254 -1.0787 2.00000 255 -1.0751 2.00000 256 -1.0611 2.00000 257 -1.0423 2.00000 258 -1.0291 2.00000 259 -1.0197 2.00000 260 -1.0073 2.00000 261 -0.9889 2.00000 262 -0.9850 2.00000 263 -0.9804 2.00000 264 -0.9771 2.00000 265 -0.9662 2.00000 266 -0.9534 2.00000 267 -0.9017 2.00000 268 -0.8917 2.00000 269 -0.8699 2.00000 270 -0.8497 2.00000 271 -0.8080 2.00000 272 -0.8055 2.00000 273 -0.8011 2.00000 274 -0.7678 2.00000 275 -0.7042 2.00000 276 -0.7004 2.00000 277 -0.6991 2.00000 278 -0.6922 2.00000 279 -0.4925 2.00000 280 -0.4826 2.00000 281 4.4799 0.00000 282 5.6210 0.00000 283 5.7957 0.00000 284 6.1110 0.00000 285 6.2207 0.00000 286 6.3802 0.00000 287 6.4564 0.00000 288 6.5008 0.00000 289 6.6433 0.00000 290 6.7578 0.00000 291 6.8392 0.00000 292 6.9307 0.00000 293 6.9841 0.00000 294 7.0229 0.00000 295 7.1609 0.00000 296 7.1769 0.00000 297 7.1771 0.00000 298 7.2690 0.00000 299 7.3870 0.00000 300 7.4797 0.00000 301 7.5032 0.00000 302 7.5177 0.00000 303 7.5824 0.00000 304 7.5876 0.00000 305 7.6008 0.00000 306 7.6113 0.00000 307 7.6367 0.00000 308 7.7384 0.00000 309 7.7581 0.00000 310 7.8028 0.00000 311 7.8219 0.00000 312 7.8355 0.00000 313 7.8702 0.00000 314 7.9526 0.00000 315 7.9578 0.00000 316 7.9585 0.00000 317 7.9970 0.00000 318 8.0000 0.00000 319 8.0292 0.00000 320 8.0683 0.00000 321 8.0837 0.00000 322 8.1120 0.00000 323 8.1443 0.00000 324 8.2258 0.00000 325 8.2597 0.00000 326 8.2644 0.00000 327 8.2778 0.00000 328 8.3105 0.00000 329 8.3788 0.00000 330 8.4205 0.00000 331 8.4569 0.00000 332 8.5030 0.00000 333 8.5192 0.00000 334 8.5204 0.00000 335 8.5331 0.00000 336 8.5690 0.00000 337 8.6064 0.00000 338 8.6128 0.00000 339 8.7049 0.00000 340 8.7195 0.00000 341 8.7468 0.00000 342 8.7576 0.00000 343 8.7844 0.00000 344 8.8033 0.00000 345 8.8049 0.00000 346 8.8635 0.00000 347 8.8980 0.00000 348 8.9447 0.00000 349 8.9524 0.00000 350 9.0369 0.00000 351 9.0430 0.00000 352 9.0554 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2117 2.00000 2 -28.2117 2.00000 3 -27.8623 2.00000 4 -27.8623 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7635 2.00000 8 -27.7635 2.00000 9 -23.5535 2.00000 10 -23.5460 2.00000 11 -23.4900 2.00000 12 -23.4853 2.00000 13 -23.2549 2.00000 14 -23.2484 2.00000 15 -23.1935 2.00000 16 -23.1899 2.00000 17 -20.0587 2.00000 18 -20.0328 2.00000 19 -19.9899 2.00000 20 -19.9691 2.00000 21 -19.9225 2.00000 22 -19.9004 2.00000 23 -19.8876 2.00000 24 -19.8853 2.00000 25 -19.8194 2.00000 26 -19.8011 2.00000 27 -19.7909 2.00000 28 -19.7903 2.00000 29 -19.6995 2.00000 30 -19.6979 2.00000 31 -19.6890 2.00000 32 -19.6787 2.00000 33 -19.6719 2.00000 34 -19.6551 2.00000 35 -19.6414 2.00000 36 -19.6397 2.00000 37 -19.4113 2.00000 38 -19.3716 2.00000 39 -19.3663 2.00000 40 -19.3575 2.00000 41 -19.3238 2.00000 42 -19.3138 2.00000 43 -19.2976 2.00000 44 -19.2963 2.00000 45 -19.2750 2.00000 46 -19.2727 2.00000 47 -19.2295 2.00000 48 -19.2147 2.00000 49 -19.1907 2.00000 50 -19.1616 2.00000 51 -19.1024 2.00000 52 -19.0758 2.00000 53 -19.0696 2.00000 54 -19.0660 2.00000 55 -19.0185 2.00000 56 -19.0137 2.00000 57 -19.0114 2.00000 58 -19.0009 2.00000 59 -18.9634 2.00000 60 -18.9432 2.00000 61 -18.9064 2.00000 62 -18.8827 2.00000 63 -13.5146 2.00000 64 -13.5145 2.00000 65 -12.9770 2.00000 66 -12.9764 2.00000 67 -12.9042 2.00000 68 -12.9038 2.00000 69 -12.8415 2.00000 70 -12.8411 2.00000 71 -11.7154 2.00000 72 -11.7150 2.00000 73 -11.7122 2.00000 74 -11.7115 2.00000 75 -11.6860 2.00000 76 -11.6859 2.00000 77 -11.3941 2.00000 78 -11.3939 2.00000 79 -11.3678 2.00000 80 -11.3676 2.00000 81 -11.3575 2.00000 82 -11.3573 2.00000 83 -11.3411 2.00000 84 -11.3409 2.00000 85 -11.3120 2.00000 86 -11.3120 2.00000 87 -11.2833 2.00000 88 -11.2832 2.00000 89 -11.2576 2.00000 90 -11.2572 2.00000 91 -11.2543 2.00000 92 -11.2541 2.00000 93 -11.2424 2.00000 94 -11.2423 2.00000 95 -9.5908 2.00000 96 -9.4635 2.00000 97 -9.3831 2.00000 98 -9.2644 2.00000 99 -9.1781 2.00000 100 -9.0582 2.00000 101 -8.9632 2.00000 102 -8.8522 2.00000 103 -8.1019 2.00000 104 -7.9826 2.00000 105 -7.9379 2.00000 106 -7.8334 2.00000 107 -7.8228 2.00000 108 -7.8117 2.00000 109 -7.7676 2.00000 110 -7.7676 2.00000 111 -7.7015 2.00000 112 -7.7007 2.00000 113 -7.5924 2.00000 114 -7.5896 2.00000 115 -7.5800 2.00000 116 -7.5765 2.00000 117 -7.5360 2.00000 118 -7.5310 2.00000 119 -7.4723 2.00000 120 -7.4634 2.00000 121 -7.3957 2.00000 122 -7.3426 2.00000 123 -7.2848 2.00000 124 -7.2185 2.00000 125 -7.1574 2.00000 126 -7.1236 2.00000 127 -7.0970 2.00000 128 -7.0844 2.00000 129 -6.8615 2.00000 130 -6.8531 2.00000 131 -6.8133 2.00000 132 -6.7711 2.00000 133 -6.7313 2.00000 134 -6.6845 2.00000 135 -6.6817 2.00000 136 -6.6354 2.00000 137 -6.5669 2.00000 138 -6.5305 2.00000 139 -6.4892 2.00000 140 -6.3922 2.00000 141 -6.3760 2.00000 142 -6.3647 2.00000 143 -6.2373 2.00000 144 -6.2350 2.00000 145 -6.0944 2.00000 146 -6.0765 2.00000 147 -5.8891 2.00000 148 -5.8662 2.00000 149 -5.4794 2.00000 150 -5.4613 2.00000 151 -5.3420 2.00000 152 -5.2989 2.00000 153 -5.0620 2.00000 154 -5.0481 2.00000 155 -5.0195 2.00000 156 -4.9717 2.00000 157 -4.8901 2.00000 158 -4.8619 2.00000 159 -4.6899 2.00000 160 -4.6796 2.00000 161 -4.6041 2.00000 162 -4.5838 2.00000 163 -4.5382 2.00000 164 -4.5309 2.00000 165 -4.4806 2.00000 166 -4.4693 2.00000 167 -4.3116 2.00000 168 -4.2874 2.00000 169 -3.9443 2.00000 170 -3.8705 2.00000 171 -3.8101 2.00000 172 -3.7869 2.00000 173 -3.7527 2.00000 174 -3.7260 2.00000 175 -3.6737 2.00000 176 -3.6525 2.00000 177 -3.5825 2.00000 178 -3.5745 2.00000 179 -3.5428 2.00000 180 -3.5133 2.00000 181 -3.4006 2.00000 182 -3.3956 2.00000 183 -3.3769 2.00000 184 -3.3588 2.00000 185 -3.3172 2.00000 186 -3.3142 2.00000 187 -3.2961 2.00000 188 -3.2888 2.00000 189 -3.2500 2.00000 190 -3.2284 2.00000 191 -3.1855 2.00000 192 -3.1077 2.00000 193 -3.1009 2.00000 194 -3.0729 2.00000 195 -3.0514 2.00000 196 -3.0199 2.00000 197 -3.0117 2.00000 198 -2.9688 2.00000 199 -2.9227 2.00000 200 -2.8693 2.00000 201 -2.8387 2.00000 202 -2.8250 2.00000 203 -2.7249 2.00000 204 -2.7236 2.00000 205 -2.7077 2.00000 206 -2.6963 2.00000 207 -2.6728 2.00000 208 -2.6586 2.00000 209 -2.5534 2.00000 210 -2.5209 2.00000 211 -2.4211 2.00000 212 -2.4186 2.00000 213 -2.3678 2.00000 214 -2.3606 2.00000 215 -2.3197 2.00000 216 -2.3122 2.00000 217 -2.3026 2.00000 218 -2.2708 2.00000 219 -2.2322 2.00000 220 -2.1228 2.00000 221 -2.1031 2.00000 222 -2.0709 2.00000 223 -2.0503 2.00000 224 -1.9336 2.00000 225 -1.9296 2.00000 226 -1.9229 2.00000 227 -1.9007 2.00000 228 -1.8894 2.00000 229 -1.6801 2.00000 230 -1.6776 2.00000 231 -1.6547 2.00000 232 -1.6456 2.00000 233 -1.6354 2.00000 234 -1.5856 2.00000 235 -1.5297 2.00000 236 -1.5280 2.00000 237 -1.4425 2.00000 238 -1.4271 2.00000 239 -1.4035 2.00000 240 -1.3395 2.00000 241 -1.3384 2.00000 242 -1.3153 2.00000 243 -1.2912 2.00000 244 -1.2868 2.00000 245 -1.2622 2.00000 246 -1.2389 2.00000 247 -1.2248 2.00000 248 -1.2196 2.00000 249 -1.1834 2.00000 250 -1.1535 2.00000 251 -1.1494 2.00000 252 -1.1156 2.00000 253 -1.1113 2.00000 254 -1.1093 2.00000 255 -1.0677 2.00000 256 -1.0649 2.00000 257 -1.0558 2.00000 258 -1.0223 2.00000 259 -1.0106 2.00000 260 -0.9995 2.00000 261 -0.9938 2.00000 262 -0.9780 2.00000 263 -0.9671 2.00000 264 -0.9637 2.00000 265 -0.9415 2.00000 266 -0.9259 2.00000 267 -0.9198 2.00000 268 -0.9077 2.00000 269 -0.8779 2.00000 270 -0.8618 2.00000 271 -0.8398 2.00000 272 -0.8058 2.00000 273 -0.8055 2.00000 274 -0.7630 2.00000 275 -0.7135 2.00000 276 -0.7074 2.00000 277 -0.6944 2.00000 278 -0.6537 2.00000 279 -0.5013 2.00000 280 -0.4908 2.00000 281 4.8390 0.00000 282 4.9856 0.00000 283 5.9070 0.00000 284 5.9873 0.00000 285 6.2601 0.00000 286 6.4513 0.00000 287 6.4601 0.00000 288 6.5464 0.00000 289 6.7012 0.00000 290 6.8122 0.00000 291 6.9472 0.00000 292 7.0205 0.00000 293 7.0747 0.00000 294 7.0861 0.00000 295 7.0977 0.00000 296 7.2117 0.00000 297 7.2345 0.00000 298 7.3453 0.00000 299 7.3648 0.00000 300 7.3666 0.00000 301 7.4353 0.00000 302 7.4488 0.00000 303 7.5416 0.00000 304 7.5944 0.00000 305 7.6135 0.00000 306 7.6605 0.00000 307 7.6919 0.00000 308 7.7043 0.00000 309 7.7134 0.00000 310 7.7663 0.00000 311 7.7802 0.00000 312 7.8161 0.00000 313 7.8520 0.00000 314 7.8663 0.00000 315 7.8994 0.00000 316 7.9431 0.00000 317 7.9629 0.00000 318 8.0106 0.00000 319 8.0408 0.00000 320 8.0676 0.00000 321 8.1053 0.00000 322 8.1601 0.00000 323 8.1611 0.00000 324 8.2135 0.00000 325 8.2637 0.00000 326 8.2731 0.00000 327 8.3010 0.00000 328 8.3087 0.00000 329 8.3711 0.00000 330 8.3820 0.00000 331 8.3841 0.00000 332 8.4420 0.00000 333 8.4745 0.00000 334 8.5131 0.00000 335 8.5646 0.00000 336 8.5986 0.00000 337 8.6005 0.00000 338 8.6446 0.00000 339 8.6945 0.00000 340 8.7446 0.00000 341 8.7611 0.00000 342 8.7612 0.00000 343 8.7839 0.00000 344 8.8059 0.00000 345 8.8186 0.00000 346 8.8591 0.00000 347 8.9285 0.00000 348 8.9729 0.00000 349 8.9748 0.00000 350 9.0061 0.00000 351 9.0209 0.00000 352 9.0547 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2117 2.00000 2 -28.2117 2.00000 3 -27.8623 2.00000 4 -27.8623 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7636 2.00000 8 -27.7635 2.00000 9 -23.5528 2.00000 10 -23.5467 2.00000 11 -23.4908 2.00000 12 -23.4845 2.00000 13 -23.2554 2.00000 14 -23.2479 2.00000 15 -23.1931 2.00000 16 -23.1904 2.00000 17 -20.0591 2.00000 18 -20.0332 2.00000 19 -19.9893 2.00000 20 -19.9673 2.00000 21 -19.9204 2.00000 22 -19.9022 2.00000 23 -19.8880 2.00000 24 -19.8872 2.00000 25 -19.8205 2.00000 26 -19.7990 2.00000 27 -19.7936 2.00000 28 -19.7890 2.00000 29 -19.6992 2.00000 30 -19.6971 2.00000 31 -19.6919 2.00000 32 -19.6742 2.00000 33 -19.6725 2.00000 34 -19.6578 2.00000 35 -19.6413 2.00000 36 -19.6385 2.00000 37 -19.4090 2.00000 38 -19.3733 2.00000 39 -19.3665 2.00000 40 -19.3585 2.00000 41 -19.3284 2.00000 42 -19.3104 2.00000 43 -19.2987 2.00000 44 -19.2944 2.00000 45 -19.2755 2.00000 46 -19.2713 2.00000 47 -19.2355 2.00000 48 -19.2065 2.00000 49 -19.1864 2.00000 50 -19.1679 2.00000 51 -19.1034 2.00000 52 -19.0756 2.00000 53 -19.0695 2.00000 54 -19.0657 2.00000 55 -19.0190 2.00000 56 -19.0135 2.00000 57 -19.0115 2.00000 58 -19.0000 2.00000 59 -18.9636 2.00000 60 -18.9431 2.00000 61 -18.9064 2.00000 62 -18.8829 2.00000 63 -13.5152 2.00000 64 -13.5139 2.00000 65 -12.9791 2.00000 66 -12.9743 2.00000 67 -12.9047 2.00000 68 -12.9030 2.00000 69 -12.8433 2.00000 70 -12.8394 2.00000 71 -11.7157 2.00000 72 -11.7149 2.00000 73 -11.7120 2.00000 74 -11.7116 2.00000 75 -11.6861 2.00000 76 -11.6858 2.00000 77 -11.3957 2.00000 78 -11.3919 2.00000 79 -11.3676 2.00000 80 -11.3642 2.00000 81 -11.3621 2.00000 82 -11.3582 2.00000 83 -11.3428 2.00000 84 -11.3376 2.00000 85 -11.3136 2.00000 86 -11.3113 2.00000 87 -11.2856 2.00000 88 -11.2811 2.00000 89 -11.2593 2.00000 90 -11.2550 2.00000 91 -11.2549 2.00000 92 -11.2537 2.00000 93 -11.2433 2.00000 94 -11.2416 2.00000 95 -9.6025 2.00000 96 -9.4260 2.00000 97 -9.3895 2.00000 98 -9.2433 2.00000 99 -9.2189 2.00000 100 -9.0394 2.00000 101 -9.0277 2.00000 102 -8.8007 2.00000 103 -8.1038 2.00000 104 -7.9887 2.00000 105 -7.9167 2.00000 106 -7.8651 2.00000 107 -7.8241 2.00000 108 -7.8107 2.00000 109 -7.7702 2.00000 110 -7.7699 2.00000 111 -7.7351 2.00000 112 -7.6192 2.00000 113 -7.6084 2.00000 114 -7.6035 2.00000 115 -7.5874 2.00000 116 -7.5662 2.00000 117 -7.5354 2.00000 118 -7.5170 2.00000 119 -7.4692 2.00000 120 -7.4466 2.00000 121 -7.3923 2.00000 122 -7.3717 2.00000 123 -7.3297 2.00000 124 -7.2234 2.00000 125 -7.1198 2.00000 126 -7.1187 2.00000 127 -7.0989 2.00000 128 -7.0330 2.00000 129 -6.9512 2.00000 130 -6.8897 2.00000 131 -6.7462 2.00000 132 -6.7462 2.00000 133 -6.7400 2.00000 134 -6.6940 2.00000 135 -6.6553 2.00000 136 -6.6534 2.00000 137 -6.5749 2.00000 138 -6.5374 2.00000 139 -6.4953 2.00000 140 -6.3846 2.00000 141 -6.3761 2.00000 142 -6.3577 2.00000 143 -6.2455 2.00000 144 -6.2298 2.00000 145 -6.1038 2.00000 146 -6.0649 2.00000 147 -5.8812 2.00000 148 -5.8750 2.00000 149 -5.5094 2.00000 150 -5.4111 2.00000 151 -5.3644 2.00000 152 -5.2953 2.00000 153 -5.0821 2.00000 154 -5.0538 2.00000 155 -4.9797 2.00000 156 -4.9783 2.00000 157 -4.9177 2.00000 158 -4.8172 2.00000 159 -4.7316 2.00000 160 -4.6732 2.00000 161 -4.6259 2.00000 162 -4.5510 2.00000 163 -4.5366 2.00000 164 -4.5054 2.00000 165 -4.4997 2.00000 166 -4.4827 2.00000 167 -4.3160 2.00000 168 -4.2855 2.00000 169 -3.9601 2.00000 170 -3.8477 2.00000 171 -3.8317 2.00000 172 -3.7840 2.00000 173 -3.7489 2.00000 174 -3.7433 2.00000 175 -3.6434 2.00000 176 -3.6258 2.00000 177 -3.6153 2.00000 178 -3.5574 2.00000 179 -3.5388 2.00000 180 -3.5294 2.00000 181 -3.4289 2.00000 182 -3.3932 2.00000 183 -3.3761 2.00000 184 -3.3583 2.00000 185 -3.3306 2.00000 186 -3.3024 2.00000 187 -3.2937 2.00000 188 -3.2781 2.00000 189 -3.2380 2.00000 190 -3.2280 2.00000 191 -3.1855 2.00000 192 -3.1391 2.00000 193 -3.1104 2.00000 194 -3.0694 2.00000 195 -3.0327 2.00000 196 -3.0088 2.00000 197 -2.9953 2.00000 198 -2.9488 2.00000 199 -2.9306 2.00000 200 -2.8646 2.00000 201 -2.8521 2.00000 202 -2.8022 2.00000 203 -2.7307 2.00000 204 -2.7244 2.00000 205 -2.7207 2.00000 206 -2.6938 2.00000 207 -2.6886 2.00000 208 -2.6443 2.00000 209 -2.5659 2.00000 210 -2.5125 2.00000 211 -2.4456 2.00000 212 -2.4032 2.00000 213 -2.3549 2.00000 214 -2.3530 2.00000 215 -2.3449 2.00000 216 -2.3115 2.00000 217 -2.3074 2.00000 218 -2.2325 2.00000 219 -2.2005 2.00000 220 -2.1630 2.00000 221 -2.0806 2.00000 222 -2.0775 2.00000 223 -2.0675 2.00000 224 -1.9404 2.00000 225 -1.9369 2.00000 226 -1.9240 2.00000 227 -1.9184 2.00000 228 -1.8799 2.00000 229 -1.6788 2.00000 230 -1.6689 2.00000 231 -1.6505 2.00000 232 -1.6488 2.00000 233 -1.6400 2.00000 234 -1.5841 2.00000 235 -1.5316 2.00000 236 -1.5215 2.00000 237 -1.4399 2.00000 238 -1.4208 2.00000 239 -1.4163 2.00000 240 -1.3663 2.00000 241 -1.3453 2.00000 242 -1.3042 2.00000 243 -1.2963 2.00000 244 -1.2917 2.00000 245 -1.2613 2.00000 246 -1.2484 2.00000 247 -1.2012 2.00000 248 -1.1942 2.00000 249 -1.1911 2.00000 250 -1.1584 2.00000 251 -1.1509 2.00000 252 -1.1213 2.00000 253 -1.1166 2.00000 254 -1.0987 2.00000 255 -1.0660 2.00000 256 -1.0482 2.00000 257 -1.0458 2.00000 258 -1.0351 2.00000 259 -1.0157 2.00000 260 -1.0124 2.00000 261 -1.0098 2.00000 262 -1.0012 2.00000 263 -0.9525 2.00000 264 -0.9505 2.00000 265 -0.9376 2.00000 266 -0.9304 2.00000 267 -0.9239 2.00000 268 -0.8882 2.00000 269 -0.8643 2.00000 270 -0.8474 2.00000 271 -0.8454 2.00000 272 -0.8349 2.00000 273 -0.8059 2.00000 274 -0.7635 2.00000 275 -0.7150 2.00000 276 -0.7091 2.00000 277 -0.6932 2.00000 278 -0.6592 2.00000 279 -0.4982 2.00000 280 -0.4845 2.00000 281 5.0348 0.00000 282 5.1861 0.00000 283 5.2585 0.00000 284 5.7917 0.00000 285 6.3854 0.00000 286 6.4360 0.00000 287 6.6510 0.00000 288 6.7296 0.00000 289 6.8238 0.00000 290 6.8837 0.00000 291 6.9204 0.00000 292 6.9562 0.00000 293 7.0747 0.00000 294 7.1682 0.00000 295 7.1721 0.00000 296 7.1935 0.00000 297 7.2181 0.00000 298 7.2575 0.00000 299 7.2932 0.00000 300 7.3482 0.00000 301 7.4074 0.00000 302 7.5469 0.00000 303 7.5555 0.00000 304 7.5978 0.00000 305 7.6409 0.00000 306 7.6690 0.00000 307 7.7102 0.00000 308 7.7137 0.00000 309 7.7233 0.00000 310 7.7360 0.00000 311 7.8108 0.00000 312 7.8202 0.00000 313 7.8296 0.00000 314 7.8717 0.00000 315 7.8800 0.00000 316 7.9297 0.00000 317 7.9429 0.00000 318 7.9449 0.00000 319 7.9582 0.00000 320 8.0557 0.00000 321 8.0730 0.00000 322 8.1114 0.00000 323 8.2165 0.00000 324 8.2398 0.00000 325 8.2503 0.00000 326 8.2845 0.00000 327 8.2950 0.00000 328 8.3036 0.00000 329 8.3954 0.00000 330 8.4310 0.00000 331 8.4368 0.00000 332 8.4927 0.00000 333 8.5095 0.00000 334 8.5436 0.00000 335 8.5549 0.00000 336 8.5551 0.00000 337 8.5900 0.00000 338 8.5980 0.00000 339 8.6559 0.00000 340 8.6637 0.00000 341 8.7045 0.00000 342 8.7099 0.00000 343 8.7382 0.00000 344 8.8410 0.00000 345 8.8492 0.00000 346 8.8504 0.00000 347 8.8566 0.00000 348 8.9111 0.00000 349 8.9352 0.00000 350 9.0078 0.00000 351 9.0110 0.00000 352 9.0287 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2117 2.00000 2 -28.2117 2.00000 3 -27.8623 2.00000 4 -27.8623 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7636 2.00000 8 -27.7635 2.00000 9 -23.5540 2.00000 10 -23.5449 2.00000 11 -23.4891 2.00000 12 -23.4860 2.00000 13 -23.2548 2.00000 14 -23.2492 2.00000 15 -23.1941 2.00000 16 -23.1896 2.00000 17 -20.0638 2.00000 18 -20.0303 2.00000 19 -20.0054 2.00000 20 -19.9517 2.00000 21 -19.9203 2.00000 22 -19.9087 2.00000 23 -19.8824 2.00000 24 -19.8821 2.00000 25 -19.8136 2.00000 26 -19.8072 2.00000 27 -19.7885 2.00000 28 -19.7878 2.00000 29 -19.7004 2.00000 30 -19.6963 2.00000 31 -19.6942 2.00000 32 -19.6910 2.00000 33 -19.6711 2.00000 34 -19.6453 2.00000 35 -19.6402 2.00000 36 -19.6396 2.00000 37 -19.4079 2.00000 38 -19.3686 2.00000 39 -19.3681 2.00000 40 -19.3556 2.00000 41 -19.3200 2.00000 42 -19.3179 2.00000 43 -19.2987 2.00000 44 -19.2956 2.00000 45 -19.2735 2.00000 46 -19.2691 2.00000 47 -19.2240 2.00000 48 -19.2160 2.00000 49 -19.2023 2.00000 50 -19.1595 2.00000 51 -19.1016 2.00000 52 -19.0786 2.00000 53 -19.0715 2.00000 54 -19.0659 2.00000 55 -19.0180 2.00000 56 -19.0151 2.00000 57 -19.0146 2.00000 58 -19.0015 2.00000 59 -18.9627 2.00000 60 -18.9427 2.00000 61 -18.9065 2.00000 62 -18.8828 2.00000 63 -13.5171 2.00000 64 -13.5166 2.00000 65 -12.9811 2.00000 66 -12.9758 2.00000 67 -12.8972 2.00000 68 -12.8963 2.00000 69 -12.8436 2.00000 70 -12.8387 2.00000 71 -11.7162 2.00000 72 -11.7155 2.00000 73 -11.7129 2.00000 74 -11.7113 2.00000 75 -11.6883 2.00000 76 -11.6878 2.00000 77 -11.3962 2.00000 78 -11.3921 2.00000 79 -11.3686 2.00000 80 -11.3640 2.00000 81 -11.3612 2.00000 82 -11.3587 2.00000 83 -11.3433 2.00000 84 -11.3388 2.00000 85 -11.3139 2.00000 86 -11.3104 2.00000 87 -11.2857 2.00000 88 -11.2812 2.00000 89 -11.2581 2.00000 90 -11.2555 2.00000 91 -11.2554 2.00000 92 -11.2540 2.00000 93 -11.2436 2.00000 94 -11.2412 2.00000 95 -9.5582 2.00000 96 -9.3693 2.00000 97 -9.3526 2.00000 98 -9.2812 2.00000 99 -9.1779 2.00000 100 -9.0806 2.00000 101 -9.0626 2.00000 102 -8.9045 2.00000 103 -8.0665 2.00000 104 -8.0425 2.00000 105 -7.9781 2.00000 106 -7.8487 2.00000 107 -7.8397 2.00000 108 -7.8167 2.00000 109 -7.7643 2.00000 110 -7.7366 2.00000 111 -7.7108 2.00000 112 -7.6557 2.00000 113 -7.6333 2.00000 114 -7.6095 2.00000 115 -7.6055 2.00000 116 -7.5651 2.00000 117 -7.5236 2.00000 118 -7.4967 2.00000 119 -7.4547 2.00000 120 -7.4410 2.00000 121 -7.4316 2.00000 122 -7.3156 2.00000 123 -7.3104 2.00000 124 -7.2278 2.00000 125 -7.1948 2.00000 126 -7.0996 2.00000 127 -7.0276 2.00000 128 -7.0109 2.00000 129 -6.8723 2.00000 130 -6.8622 2.00000 131 -6.8201 2.00000 132 -6.7794 2.00000 133 -6.7042 2.00000 134 -6.6999 2.00000 135 -6.6803 2.00000 136 -6.6427 2.00000 137 -6.5262 2.00000 138 -6.4908 2.00000 139 -6.4683 2.00000 140 -6.4288 2.00000 141 -6.4179 2.00000 142 -6.3006 2.00000 143 -6.3004 2.00000 144 -6.2688 2.00000 145 -6.0899 2.00000 146 -6.0782 2.00000 147 -5.8917 2.00000 148 -5.8547 2.00000 149 -5.4995 2.00000 150 -5.4293 2.00000 151 -5.3036 2.00000 152 -5.2825 2.00000 153 -5.1144 2.00000 154 -5.0428 2.00000 155 -4.9953 2.00000 156 -4.9721 2.00000 157 -4.9465 2.00000 158 -4.8000 2.00000 159 -4.6929 2.00000 160 -4.6491 2.00000 161 -4.6385 2.00000 162 -4.5982 2.00000 163 -4.5833 2.00000 164 -4.5003 2.00000 165 -4.4654 2.00000 166 -4.4330 2.00000 167 -4.3935 2.00000 168 -4.3654 2.00000 169 -3.9194 2.00000 170 -3.9110 2.00000 171 -3.8653 2.00000 172 -3.7586 2.00000 173 -3.7282 2.00000 174 -3.7078 2.00000 175 -3.6195 2.00000 176 -3.5964 2.00000 177 -3.5329 2.00000 178 -3.4688 2.00000 179 -3.4643 2.00000 180 -3.4506 2.00000 181 -3.4421 2.00000 182 -3.3747 2.00000 183 -3.3475 2.00000 184 -3.3444 2.00000 185 -3.3148 2.00000 186 -3.3112 2.00000 187 -3.2719 2.00000 188 -3.2637 2.00000 189 -3.2620 2.00000 190 -3.2152 2.00000 191 -3.2023 2.00000 192 -3.1837 2.00000 193 -3.1463 2.00000 194 -3.0921 2.00000 195 -3.0792 2.00000 196 -3.0373 2.00000 197 -3.0159 2.00000 198 -3.0039 2.00000 199 -2.9488 2.00000 200 -2.9166 2.00000 201 -2.8745 2.00000 202 -2.7975 2.00000 203 -2.7787 2.00000 204 -2.7696 2.00000 205 -2.7530 2.00000 206 -2.7500 2.00000 207 -2.6839 2.00000 208 -2.6707 2.00000 209 -2.5420 2.00000 210 -2.5263 2.00000 211 -2.4299 2.00000 212 -2.3867 2.00000 213 -2.3810 2.00000 214 -2.3537 2.00000 215 -2.3327 2.00000 216 -2.3150 2.00000 217 -2.2844 2.00000 218 -2.1575 2.00000 219 -2.1463 2.00000 220 -2.1256 2.00000 221 -2.0943 2.00000 222 -2.0760 2.00000 223 -2.0273 2.00000 224 -1.9457 2.00000 225 -1.9146 2.00000 226 -1.9131 2.00000 227 -1.9124 2.00000 228 -1.9116 2.00000 229 -1.6628 2.00000 230 -1.6514 2.00000 231 -1.6473 2.00000 232 -1.6406 2.00000 233 -1.6347 2.00000 234 -1.6049 2.00000 235 -1.5536 2.00000 236 -1.5403 2.00000 237 -1.4535 2.00000 238 -1.4311 2.00000 239 -1.4078 2.00000 240 -1.3449 2.00000 241 -1.3253 2.00000 242 -1.3015 2.00000 243 -1.3004 2.00000 244 -1.2865 2.00000 245 -1.2667 2.00000 246 -1.2426 2.00000 247 -1.2129 2.00000 248 -1.1990 2.00000 249 -1.1856 2.00000 250 -1.1568 2.00000 251 -1.1324 2.00000 252 -1.1118 2.00000 253 -1.1042 2.00000 254 -1.0855 2.00000 255 -1.0809 2.00000 256 -1.0626 2.00000 257 -1.0523 2.00000 258 -1.0442 2.00000 259 -1.0400 2.00000 260 -1.0073 2.00000 261 -1.0030 2.00000 262 -0.9971 2.00000 263 -0.9735 2.00000 264 -0.9644 2.00000 265 -0.9624 2.00000 266 -0.9596 2.00000 267 -0.9105 2.00000 268 -0.8994 2.00000 269 -0.8925 2.00000 270 -0.8555 2.00000 271 -0.8386 2.00000 272 -0.8102 2.00000 273 -0.7983 2.00000 274 -0.7963 2.00000 275 -0.7332 2.00000 276 -0.7026 2.00000 277 -0.6982 2.00000 278 -0.6928 2.00000 279 -0.4965 2.00000 280 -0.4748 2.00000 281 5.0544 0.00000 282 5.2598 0.00000 283 6.0214 0.00000 284 6.0436 0.00000 285 6.1337 0.00000 286 6.2551 0.00000 287 6.4054 0.00000 288 6.5909 0.00000 289 6.5937 0.00000 290 6.6611 0.00000 291 6.8492 0.00000 292 6.8656 0.00000 293 6.8972 0.00000 294 6.9957 0.00000 295 7.1042 0.00000 296 7.1467 0.00000 297 7.1882 0.00000 298 7.1950 0.00000 299 7.2207 0.00000 300 7.3897 0.00000 301 7.4209 0.00000 302 7.4616 0.00000 303 7.5284 0.00000 304 7.5806 0.00000 305 7.6207 0.00000 306 7.6331 0.00000 307 7.6777 0.00000 308 7.7181 0.00000 309 7.7689 0.00000 310 7.8430 0.00000 311 7.8517 0.00000 312 7.8793 0.00000 313 7.8830 0.00000 314 7.8902 0.00000 315 7.9168 0.00000 316 7.9830 0.00000 317 8.0288 0.00000 318 8.0769 0.00000 319 8.0771 0.00000 320 8.1098 0.00000 321 8.1717 0.00000 322 8.1834 0.00000 323 8.2250 0.00000 324 8.2275 0.00000 325 8.3116 0.00000 326 8.3205 0.00000 327 8.3543 0.00000 328 8.3873 0.00000 329 8.3902 0.00000 330 8.4100 0.00000 331 8.4161 0.00000 332 8.5283 0.00000 333 8.5735 0.00000 334 8.5846 0.00000 335 8.5996 0.00000 336 8.6218 0.00000 337 8.6280 0.00000 338 8.6857 0.00000 339 8.6963 0.00000 340 8.7027 0.00000 341 8.7168 0.00000 342 8.7632 0.00000 343 8.7718 0.00000 344 8.7841 0.00000 345 8.8914 0.00000 346 8.8927 0.00000 347 8.9111 0.00000 348 8.9177 0.00000 349 8.9443 0.00000 350 8.9563 0.00000 351 9.0316 0.00000 352 9.0384 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2117 2.00000 2 -28.2117 2.00000 3 -27.8623 2.00000 4 -27.8623 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7635 2.00000 8 -27.7635 2.00000 9 -23.5533 2.00000 10 -23.5457 2.00000 11 -23.4899 2.00000 12 -23.4852 2.00000 13 -23.2553 2.00000 14 -23.2487 2.00000 15 -23.1937 2.00000 16 -23.1901 2.00000 17 -20.0635 2.00000 18 -20.0303 2.00000 19 -20.0059 2.00000 20 -19.9524 2.00000 21 -19.9178 2.00000 22 -19.9067 2.00000 23 -19.8845 2.00000 24 -19.8842 2.00000 25 -19.8095 2.00000 26 -19.8077 2.00000 27 -19.7902 2.00000 28 -19.7900 2.00000 29 -19.6996 2.00000 30 -19.6989 2.00000 31 -19.6935 2.00000 32 -19.6899 2.00000 33 -19.6695 2.00000 34 -19.6484 2.00000 35 -19.6428 2.00000 36 -19.6347 2.00000 37 -19.4055 2.00000 38 -19.3709 2.00000 39 -19.3680 2.00000 40 -19.3566 2.00000 41 -19.3241 2.00000 42 -19.3139 2.00000 43 -19.2975 2.00000 44 -19.2972 2.00000 45 -19.2734 2.00000 46 -19.2686 2.00000 47 -19.2298 2.00000 48 -19.2117 2.00000 49 -19.1941 2.00000 50 -19.1652 2.00000 51 -19.1022 2.00000 52 -19.0783 2.00000 53 -19.0719 2.00000 54 -19.0652 2.00000 55 -19.0186 2.00000 56 -19.0159 2.00000 57 -19.0137 2.00000 58 -19.0007 2.00000 59 -18.9628 2.00000 60 -18.9426 2.00000 61 -18.9064 2.00000 62 -18.8830 2.00000 63 -13.5169 2.00000 64 -13.5167 2.00000 65 -12.9787 2.00000 66 -12.9783 2.00000 67 -12.8969 2.00000 68 -12.8965 2.00000 69 -12.8411 2.00000 70 -12.8409 2.00000 71 -11.7161 2.00000 72 -11.7158 2.00000 73 -11.7123 2.00000 74 -11.7117 2.00000 75 -11.6881 2.00000 76 -11.6879 2.00000 77 -11.3944 2.00000 78 -11.3944 2.00000 79 -11.3682 2.00000 80 -11.3679 2.00000 81 -11.3576 2.00000 82 -11.3574 2.00000 83 -11.3422 2.00000 84 -11.3419 2.00000 85 -11.3120 2.00000 86 -11.3119 2.00000 87 -11.2834 2.00000 88 -11.2833 2.00000 89 -11.2570 2.00000 90 -11.2567 2.00000 91 -11.2549 2.00000 92 -11.2548 2.00000 93 -11.2424 2.00000 94 -11.2423 2.00000 95 -9.5580 2.00000 96 -9.3689 2.00000 97 -9.3518 2.00000 98 -9.2741 2.00000 99 -9.1796 2.00000 100 -9.0893 2.00000 101 -9.0652 2.00000 102 -8.8995 2.00000 103 -8.0665 2.00000 104 -8.0406 2.00000 105 -7.9807 2.00000 106 -7.8553 2.00000 107 -7.8447 2.00000 108 -7.7878 2.00000 109 -7.7665 2.00000 110 -7.7356 2.00000 111 -7.7227 2.00000 112 -7.6985 2.00000 113 -7.6419 2.00000 114 -7.5910 2.00000 115 -7.5743 2.00000 116 -7.5424 2.00000 117 -7.5243 2.00000 118 -7.5136 2.00000 119 -7.4595 2.00000 120 -7.4380 2.00000 121 -7.4171 2.00000 122 -7.3224 2.00000 123 -7.3174 2.00000 124 -7.2296 2.00000 125 -7.2051 2.00000 126 -7.0917 2.00000 127 -7.0262 2.00000 128 -7.0080 2.00000 129 -6.8836 2.00000 130 -6.8592 2.00000 131 -6.8187 2.00000 132 -6.7877 2.00000 133 -6.7083 2.00000 134 -6.6826 2.00000 135 -6.6746 2.00000 136 -6.6741 2.00000 137 -6.5128 2.00000 138 -6.4736 2.00000 139 -6.4530 2.00000 140 -6.4510 2.00000 141 -6.4145 2.00000 142 -6.3008 2.00000 143 -6.2902 2.00000 144 -6.2861 2.00000 145 -6.0894 2.00000 146 -6.0770 2.00000 147 -5.8823 2.00000 148 -5.8650 2.00000 149 -5.4758 2.00000 150 -5.4391 2.00000 151 -5.3081 2.00000 152 -5.3013 2.00000 153 -5.0791 2.00000 154 -5.0745 2.00000 155 -5.0105 2.00000 156 -4.9733 2.00000 157 -4.8757 2.00000 158 -4.8614 2.00000 159 -4.6605 2.00000 160 -4.6446 2.00000 161 -4.6338 2.00000 162 -4.6144 2.00000 163 -4.5545 2.00000 164 -4.5458 2.00000 165 -4.4677 2.00000 166 -4.4381 2.00000 167 -4.3971 2.00000 168 -4.3621 2.00000 169 -3.9234 2.00000 170 -3.9192 2.00000 171 -3.8539 2.00000 172 -3.7405 2.00000 173 -3.7305 2.00000 174 -3.7155 2.00000 175 -3.6266 2.00000 176 -3.5847 2.00000 177 -3.5175 2.00000 178 -3.4781 2.00000 179 -3.4687 2.00000 180 -3.4613 2.00000 181 -3.4548 2.00000 182 -3.3639 2.00000 183 -3.3502 2.00000 184 -3.3473 2.00000 185 -3.3222 2.00000 186 -3.2941 2.00000 187 -3.2904 2.00000 188 -3.2584 2.00000 189 -3.2381 2.00000 190 -3.2152 2.00000 191 -3.2003 2.00000 192 -3.1768 2.00000 193 -3.1568 2.00000 194 -3.0700 2.00000 195 -3.0685 2.00000 196 -3.0594 2.00000 197 -3.0033 2.00000 198 -2.9902 2.00000 199 -2.9269 2.00000 200 -2.9210 2.00000 201 -2.8691 2.00000 202 -2.8659 2.00000 203 -2.7860 2.00000 204 -2.7725 2.00000 205 -2.7517 2.00000 206 -2.7273 2.00000 207 -2.6896 2.00000 208 -2.6807 2.00000 209 -2.5354 2.00000 210 -2.5066 2.00000 211 -2.4226 2.00000 212 -2.3983 2.00000 213 -2.3664 2.00000 214 -2.3600 2.00000 215 -2.3367 2.00000 216 -2.3056 2.00000 217 -2.2931 2.00000 218 -2.1728 2.00000 219 -2.1687 2.00000 220 -2.0963 2.00000 221 -2.0919 2.00000 222 -2.0760 2.00000 223 -2.0344 2.00000 224 -1.9437 2.00000 225 -1.9295 2.00000 226 -1.9227 2.00000 227 -1.9177 2.00000 228 -1.9030 2.00000 229 -1.6689 2.00000 230 -1.6482 2.00000 231 -1.6421 2.00000 232 -1.6392 2.00000 233 -1.6212 2.00000 234 -1.6033 2.00000 235 -1.5595 2.00000 236 -1.5266 2.00000 237 -1.4645 2.00000 238 -1.4289 2.00000 239 -1.4089 2.00000 240 -1.3457 2.00000 241 -1.3266 2.00000 242 -1.3070 2.00000 243 -1.2988 2.00000 244 -1.2839 2.00000 245 -1.2586 2.00000 246 -1.2479 2.00000 247 -1.2336 2.00000 248 -1.1898 2.00000 249 -1.1701 2.00000 250 -1.1480 2.00000 251 -1.1418 2.00000 252 -1.1318 2.00000 253 -1.1139 2.00000 254 -1.1075 2.00000 255 -1.0953 2.00000 256 -1.0558 2.00000 257 -1.0444 2.00000 258 -1.0212 2.00000 259 -1.0121 2.00000 260 -1.0077 2.00000 261 -0.9796 2.00000 262 -0.9793 2.00000 263 -0.9668 2.00000 264 -0.9621 2.00000 265 -0.9566 2.00000 266 -0.9464 2.00000 267 -0.9430 2.00000 268 -0.9233 2.00000 269 -0.8788 2.00000 270 -0.8645 2.00000 271 -0.8363 2.00000 272 -0.8315 2.00000 273 -0.8001 2.00000 274 -0.7936 2.00000 275 -0.7609 2.00000 276 -0.7133 2.00000 277 -0.6961 2.00000 278 -0.6486 2.00000 279 -0.4977 2.00000 280 -0.4890 2.00000 281 5.2320 0.00000 282 5.5126 0.00000 283 5.5857 0.00000 284 5.6672 0.00000 285 6.1932 0.00000 286 6.2510 0.00000 287 6.4266 0.00000 288 6.5781 0.00000 289 6.5895 0.00000 290 6.7101 0.00000 291 6.8880 0.00000 292 6.9096 0.00000 293 7.0233 0.00000 294 7.1281 0.00000 295 7.1543 0.00000 296 7.1684 0.00000 297 7.2010 0.00000 298 7.2861 0.00000 299 7.3216 0.00000 300 7.3453 0.00000 301 7.4289 0.00000 302 7.4625 0.00000 303 7.4645 0.00000 304 7.6149 0.00000 305 7.6316 0.00000 306 7.6327 0.00000 307 7.7035 0.00000 308 7.7171 0.00000 309 7.7206 0.00000 310 7.7572 0.00000 311 7.8304 0.00000 312 7.8608 0.00000 313 7.8691 0.00000 314 7.9042 0.00000 315 7.9521 0.00000 316 7.9843 0.00000 317 8.0014 0.00000 318 8.0127 0.00000 319 8.0684 0.00000 320 8.0954 0.00000 321 8.1483 0.00000 322 8.1983 0.00000 323 8.2386 0.00000 324 8.2437 0.00000 325 8.2700 0.00000 326 8.3041 0.00000 327 8.3241 0.00000 328 8.3434 0.00000 329 8.3853 0.00000 330 8.4108 0.00000 331 8.4476 0.00000 332 8.4509 0.00000 333 8.4647 0.00000 334 8.5416 0.00000 335 8.5776 0.00000 336 8.6057 0.00000 337 8.6285 0.00000 338 8.6527 0.00000 339 8.6619 0.00000 340 8.7261 0.00000 341 8.7435 0.00000 342 8.7914 0.00000 343 8.8394 0.00000 344 8.8652 0.00000 345 8.8858 0.00000 346 8.9072 0.00000 347 8.9497 0.00000 348 8.9597 0.00000 349 8.9761 0.00000 350 9.0129 0.00000 351 9.0279 0.00000 352 9.0593 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2117 2.00000 2 -28.2117 2.00000 3 -27.8623 2.00000 4 -27.8623 2.00000 5 -27.7697 2.00000 6 -27.7697 2.00000 7 -27.7636 2.00000 8 -27.7635 2.00000 9 -23.5525 2.00000 10 -23.5465 2.00000 11 -23.4907 2.00000 12 -23.4844 2.00000 13 -23.2557 2.00000 14 -23.2483 2.00000 15 -23.1932 2.00000 16 -23.1905 2.00000 17 -20.0637 2.00000 18 -20.0305 2.00000 19 -20.0055 2.00000 20 -19.9503 2.00000 21 -19.9157 2.00000 22 -19.9084 2.00000 23 -19.8897 2.00000 24 -19.8826 2.00000 25 -19.8083 2.00000 26 -19.8050 2.00000 27 -19.7915 2.00000 28 -19.7913 2.00000 29 -19.6997 2.00000 30 -19.6992 2.00000 31 -19.6963 2.00000 32 -19.6866 2.00000 33 -19.6686 2.00000 34 -19.6519 2.00000 35 -19.6432 2.00000 36 -19.6319 2.00000 37 -19.4030 2.00000 38 -19.3726 2.00000 39 -19.3681 2.00000 40 -19.3577 2.00000 41 -19.3288 2.00000 42 -19.3103 2.00000 43 -19.2989 2.00000 44 -19.2953 2.00000 45 -19.2735 2.00000 46 -19.2686 2.00000 47 -19.2349 2.00000 48 -19.2033 2.00000 49 -19.1915 2.00000 50 -19.1693 2.00000 51 -19.1027 2.00000 52 -19.0785 2.00000 53 -19.0723 2.00000 54 -19.0653 2.00000 55 -19.0191 2.00000 56 -19.0169 2.00000 57 -19.0126 2.00000 58 -19.0000 2.00000 59 -18.9629 2.00000 60 -18.9424 2.00000 61 -18.9064 2.00000 62 -18.8832 2.00000 63 -13.5173 2.00000 64 -13.5164 2.00000 65 -12.9807 2.00000 66 -12.9761 2.00000 67 -12.8976 2.00000 68 -12.8956 2.00000 69 -12.8436 2.00000 70 -12.8385 2.00000 71 -11.7161 2.00000 72 -11.7158 2.00000 73 -11.7135 2.00000 74 -11.7106 2.00000 75 -11.6882 2.00000 76 -11.6879 2.00000 77 -11.3961 2.00000 78 -11.3922 2.00000 79 -11.3683 2.00000 80 -11.3647 2.00000 81 -11.3618 2.00000 82 -11.3582 2.00000 83 -11.3441 2.00000 84 -11.3382 2.00000 85 -11.3135 2.00000 86 -11.3112 2.00000 87 -11.2860 2.00000 88 -11.2808 2.00000 89 -11.2583 2.00000 90 -11.2561 2.00000 91 -11.2551 2.00000 92 -11.2537 2.00000 93 -11.2436 2.00000 94 -11.2411 2.00000 95 -9.5575 2.00000 96 -9.3683 2.00000 97 -9.3510 2.00000 98 -9.2663 2.00000 99 -9.1834 2.00000 100 -9.0928 2.00000 101 -9.0720 2.00000 102 -8.8946 2.00000 103 -8.0675 2.00000 104 -8.0393 2.00000 105 -7.9825 2.00000 106 -7.8658 2.00000 107 -7.8318 2.00000 108 -7.7826 2.00000 109 -7.7679 2.00000 110 -7.7586 2.00000 111 -7.7274 2.00000 112 -7.6574 2.00000 113 -7.6440 2.00000 114 -7.6085 2.00000 115 -7.5863 2.00000 116 -7.5530 2.00000 117 -7.5082 2.00000 118 -7.4800 2.00000 119 -7.4620 2.00000 120 -7.4395 2.00000 121 -7.4213 2.00000 122 -7.3465 2.00000 123 -7.3122 2.00000 124 -7.2456 2.00000 125 -7.1916 2.00000 126 -7.0831 2.00000 127 -7.0239 2.00000 128 -6.9958 2.00000 129 -6.8887 2.00000 130 -6.8807 2.00000 131 -6.8123 2.00000 132 -6.7497 2.00000 133 -6.7431 2.00000 134 -6.7419 2.00000 135 -6.6676 2.00000 136 -6.6368 2.00000 137 -6.4913 2.00000 138 -6.4716 2.00000 139 -6.4585 2.00000 140 -6.4511 2.00000 141 -6.4136 2.00000 142 -6.3122 2.00000 143 -6.2999 2.00000 144 -6.2690 2.00000 145 -6.1026 2.00000 146 -6.0606 2.00000 147 -5.8768 2.00000 148 -5.8757 2.00000 149 -5.4910 2.00000 150 -5.3823 2.00000 151 -5.3454 2.00000 152 -5.2984 2.00000 153 -5.0970 2.00000 154 -5.0636 2.00000 155 -5.0138 2.00000 156 -4.9656 2.00000 157 -4.9365 2.00000 158 -4.7947 2.00000 159 -4.6611 2.00000 160 -4.6383 2.00000 161 -4.6323 2.00000 162 -4.6192 2.00000 163 -4.5867 2.00000 164 -4.5342 2.00000 165 -4.4618 2.00000 166 -4.4464 2.00000 167 -4.3916 2.00000 168 -4.3687 2.00000 169 -3.9242 2.00000 170 -3.9117 2.00000 171 -3.8694 2.00000 172 -3.7499 2.00000 173 -3.7342 2.00000 174 -3.6873 2.00000 175 -3.6129 2.00000 176 -3.5720 2.00000 177 -3.5045 2.00000 178 -3.5006 2.00000 179 -3.4812 2.00000 180 -3.4668 2.00000 181 -3.4324 2.00000 182 -3.3974 2.00000 183 -3.3642 2.00000 184 -3.3304 2.00000 185 -3.2885 2.00000 186 -3.2866 2.00000 187 -3.2844 2.00000 188 -3.2534 2.00000 189 -3.2379 2.00000 190 -3.2170 2.00000 191 -3.2153 2.00000 192 -3.1724 2.00000 193 -3.1577 2.00000 194 -3.0907 2.00000 195 -3.0866 2.00000 196 -3.0684 2.00000 197 -3.0009 2.00000 198 -2.9673 2.00000 199 -2.9397 2.00000 200 -2.9070 2.00000 201 -2.8621 2.00000 202 -2.8563 2.00000 203 -2.7983 2.00000 204 -2.7757 2.00000 205 -2.7513 2.00000 206 -2.7092 2.00000 207 -2.6856 2.00000 208 -2.6744 2.00000 209 -2.5711 2.00000 210 -2.4893 2.00000 211 -2.4176 2.00000 212 -2.4000 2.00000 213 -2.3764 2.00000 214 -2.3458 2.00000 215 -2.3316 2.00000 216 -2.3141 2.00000 217 -2.2932 2.00000 218 -2.1795 2.00000 219 -2.1414 2.00000 220 -2.1169 2.00000 221 -2.0906 2.00000 222 -2.0899 2.00000 223 -2.0366 2.00000 224 -1.9554 2.00000 225 -1.9310 2.00000 226 -1.9205 2.00000 227 -1.9141 2.00000 228 -1.9115 2.00000 229 -1.6655 2.00000 230 -1.6540 2.00000 231 -1.6396 2.00000 232 -1.6350 2.00000 233 -1.6087 2.00000 234 -1.6034 2.00000 235 -1.5493 2.00000 236 -1.5261 2.00000 237 -1.4524 2.00000 238 -1.4347 2.00000 239 -1.4042 2.00000 240 -1.3792 2.00000 241 -1.3317 2.00000 242 -1.3144 2.00000 243 -1.3050 2.00000 244 -1.2971 2.00000 245 -1.2804 2.00000 246 -1.2602 2.00000 247 -1.2000 2.00000 248 -1.1972 2.00000 249 -1.1540 2.00000 250 -1.1474 2.00000 251 -1.1360 2.00000 252 -1.1322 2.00000 253 -1.0988 2.00000 254 -1.0668 2.00000 255 -1.0653 2.00000 256 -1.0538 2.00000 257 -1.0490 2.00000 258 -1.0402 2.00000 259 -1.0398 2.00000 260 -1.0165 2.00000 261 -0.9930 2.00000 262 -0.9857 2.00000 263 -0.9729 2.00000 264 -0.9642 2.00000 265 -0.9593 2.00000 266 -0.9377 2.00000 267 -0.9165 2.00000 268 -0.9052 2.00000 269 -0.8814 2.00000 270 -0.8645 2.00000 271 -0.8459 2.00000 272 -0.8303 2.00000 273 -0.8019 2.00000 274 -0.7916 2.00000 275 -0.7769 2.00000 276 -0.7235 2.00000 277 -0.6895 2.00000 278 -0.6533 2.00000 279 -0.4892 2.00000 280 -0.4878 2.00000 281 5.3255 0.00000 282 5.5228 0.00000 283 5.7468 0.00000 284 5.7818 0.00000 285 5.8616 0.00000 286 5.9902 0.00000 287 6.1848 0.00000 288 6.4842 0.00000 289 6.8002 0.00000 290 6.8225 0.00000 291 6.9609 0.00000 292 7.0505 0.00000 293 7.0775 0.00000 294 7.1537 0.00000 295 7.1577 0.00000 296 7.1970 0.00000 297 7.2191 0.00000 298 7.2600 0.00000 299 7.3002 0.00000 300 7.3962 0.00000 301 7.4326 0.00000 302 7.5167 0.00000 303 7.5787 0.00000 304 7.5845 0.00000 305 7.6015 0.00000 306 7.6655 0.00000 307 7.6952 0.00000 308 7.7146 0.00000 309 7.7208 0.00000 310 7.8136 0.00000 311 7.8372 0.00000 312 7.8376 0.00000 313 7.8550 0.00000 314 7.9280 0.00000 315 7.9293 0.00000 316 7.9588 0.00000 317 8.0077 0.00000 318 8.0436 0.00000 319 8.0455 0.00000 320 8.0782 0.00000 321 8.0962 0.00000 322 8.1462 0.00000 323 8.1735 0.00000 324 8.2227 0.00000 325 8.2375 0.00000 326 8.2742 0.00000 327 8.2768 0.00000 328 8.3419 0.00000 329 8.3856 0.00000 330 8.4224 0.00000 331 8.4298 0.00000 332 8.4581 0.00000 333 8.5095 0.00000 334 8.5630 0.00000 335 8.5672 0.00000 336 8.6060 0.00000 337 8.6397 0.00000 338 8.6502 0.00000 339 8.6831 0.00000 340 8.6947 0.00000 341 8.7315 0.00000 342 8.7347 0.00000 343 8.7535 0.00000 344 8.8576 0.00000 345 8.8615 0.00000 346 8.9520 0.00000 347 8.9783 0.00000 348 8.9818 0.00000 349 9.0310 0.00000 350 9.0385 0.00000 351 9.0764 0.00000 352 9.0888 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 -14.711 0.099 -0.000 -0.001 -0.001 -0.000 -0.000 -0.001 0.099 -2.126 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.786 0.000 -0.000 -16.538 0.000 -0.000 -0.001 -0.001 0.000 -16.788 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.787 -0.000 0.000 -16.539 -0.000 -0.000 -16.538 0.000 -0.000 -16.287 0.000 -0.000 -0.000 -0.001 0.000 -16.540 0.000 0.000 -16.289 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.288 -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 -0.001 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 -0.023 0.000 0.012 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.069 0.017 -0.000 -0.061 -0.004 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.234 0.000 0.000 -1.229 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.012 0.069 0.000 3.070 -0.037 -0.000 -1.097 0.039 0.000 -0.000 0.030 -0.013 -0.005 -0.023 0.017 0.000 -0.037 3.220 -0.000 0.039 -1.227 0.000 0.000 -0.018 -0.010 -0.008 0.000 -0.000 -1.229 -0.000 -0.000 1.236 0.000 0.000 -0.025 -0.005 -0.000 -0.000 -0.000 0.012 -0.061 -0.000 -1.097 0.039 0.000 1.133 -0.041 -0.000 0.000 -0.024 0.013 0.004 0.024 -0.004 -0.000 0.039 -1.227 0.000 -0.041 1.246 -0.000 -0.000 0.014 0.009 0.009 -0.000 -0.000 0.031 0.000 0.000 -0.025 -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 0.007 0.000 -0.000 -0.000 0.001 -0.000 0.000 0.030 -0.018 -0.000 -0.024 0.014 -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 -0.008 -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: 2926276 Edisp (eV): -12.38712 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.83858 1133.83858 1133.83858 Ewald -5207.25053 -8249.80610 -7151.58490 -0.00006 0.00007 387.04004 Hartree 6002.56685 3966.01343 4403.13123 0.00002 -0.00001 269.22224 E(xc) -2508.73658 -2513.54405 -2509.72858 0.00005 0.00000 1.14694 Local -9056.39993 -4200.34689 -5512.48626 0.00054 -0.00002 -638.84480 n-local -684.12423 -693.74893 -683.82462 0.00426 -0.00303 -2.33921 augment 156.83136 170.83114 155.50265 -0.00039 0.00001 -0.36396 Kinetic 10176.91395 10402.05370 10178.72919 0.06676 -0.00079 -16.43429 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97644 -14.96888 -13.69706 -0.00000 0.00000 0.43588 ------------------------------------------------------------------------------------- Total -0.33697 0.32200 -0.11977 0.00000 0.00000 -0.13717 in kB -0.35451 0.33876 -0.12601 0.00000 0.00000 -0.14431 external pressure = -0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1522.91 direct lattice vectors reciprocal lattice vectors 19.899225853 -0.000000000 -0.218300242 0.050306522 -0.062440708 0.004859587 9.949612927 8.007596578 -0.109150116 -0.000000000 0.124881416 -0.000000000 -0.924210940 0.000000000 9.567446141 0.001147843 -0.000000000 0.104631982 length of vectors 19.900423225 12.772169514 9.611981665 0.080331835 0.124881416 0.104638278 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.448E-05 0.540E+02 0.126E+03 -.217E-05 -.543E+02 0.537E+00 0.122E-12 0.351E+00 -.878E-02 -.140E-06 -.406E-03 0.127E+03 -.448E-05 -.540E+02 -.126E+03 0.217E-05 0.543E+02 -.537E+00 -.122E-12 -.351E+00 0.878E-02 0.141E-06 0.406E-03 -.140E+03 0.148E-07 0.630E+02 0.140E+03 0.224E-05 -.632E+02 0.545E+00 0.544E-13 0.156E+00 0.475E-02 0.922E-07 0.296E-02 0.140E+03 -.148E-07 -.630E+02 -.140E+03 -.224E-05 0.632E+02 -.545E+00 -.544E-13 -.156E+00 -.475E-02 -.922E-07 -.296E-02 -.349E+02 -.740E+02 -.637E+02 0.343E+02 0.735E+02 0.642E+02 0.510E+00 0.528E+00 -.402E+00 -.302E-02 0.125E-02 -.986E-03 0.349E+02 -.740E+02 0.637E+02 -.343E+02 0.735E+02 -.642E+02 -.510E+00 0.528E+00 0.402E+00 0.302E-02 0.125E-02 0.986E-03 0.349E+02 0.740E+02 0.637E+02 -.343E+02 -.735E+02 -.642E+02 -.510E+00 -.528E+00 0.402E+00 0.302E-02 -.125E-02 0.986E-03 -.349E+02 0.740E+02 -.637E+02 0.343E+02 -.735E+02 0.642E+02 0.510E+00 -.528E+00 -.402E+00 -.302E-02 -.125E-02 -.986E-03 -.887E-11 -.107E-12 -.728E-12 -.866E-14 -.165E-13 -.360E-13 0.646E-25 0.789E-25 -.129E-25 -.333E-13 0.687E-12 0.349E-12 -.188E-13 0.105E-13 0.497E-14 0.272E-14 0.318E-13 -.142E-13 -.549E-25 0.136E-25 -.323E-26 -.322E-12 -.362E-12 0.115E-11 -.102E-13 0.980E-14 -.249E-13 -.971E-14 -.150E-13 0.694E-15 0.801E-24 -.156E-24 -.414E-24 0.782E-12 -.337E-12 -.203E-12 0.261E-11 0.956E-12 -.197E-11 0.293E-13 0.255E-13 0.696E-14 0.168E-24 0.257E-25 0.258E-25 0.134E-12 -.462E-12 -.145E-11 -.491E+00 0.388E+00 0.154E+01 0.500E+00 -.227E+00 -.185E+01 -.135E-01 -.177E+00 0.317E+00 -.159E-03 0.156E-02 0.488E-03 0.491E+00 0.388E+00 -.154E+01 -.500E+00 -.227E+00 0.185E+01 0.135E-01 -.177E+00 -.317E+00 0.159E-03 0.156E-02 -.488E-03 0.491E+00 -.388E+00 -.154E+01 -.500E+00 0.227E+00 0.185E+01 0.135E-01 0.177E+00 -.317E+00 0.159E-03 -.156E-02 -.488E-03 -.491E+00 -.388E+00 0.154E+01 0.500E+00 0.227E+00 -.185E+01 -.135E-01 0.177E+00 0.317E+00 -.159E-03 -.156E-02 0.488E-03 -.534E+02 0.465E+01 -.656E+01 0.525E+02 -.663E+01 0.704E+01 0.986E+00 0.196E+01 -.487E+00 -.430E-02 0.223E-02 -.214E-03 0.534E+02 0.465E+01 0.656E+01 -.525E+02 -.663E+01 -.704E+01 -.986E+00 0.196E+01 0.487E+00 0.430E-02 0.223E-02 0.214E-03 0.534E+02 -.465E+01 0.656E+01 -.525E+02 0.663E+01 -.704E+01 -.986E+00 -.196E+01 0.487E+00 0.430E-02 -.223E-02 0.214E-03 -.534E+02 -.465E+01 -.656E+01 0.525E+02 0.663E+01 0.704E+01 0.986E+00 -.196E+01 -.487E+00 -.430E-02 -.223E-02 -.214E-03 0.527E+02 -.474E+01 0.113E+02 -.553E+02 0.629E+01 -.112E+02 0.250E+01 -.153E+01 -.312E-01 0.230E-02 0.360E-02 0.826E-03 -.527E+02 -.474E+01 -.113E+02 0.553E+02 0.629E+01 0.112E+02 -.250E+01 -.153E+01 0.312E-01 -.230E-02 0.360E-02 -.826E-03 -.527E+02 0.474E+01 -.113E+02 0.553E+02 -.629E+01 0.112E+02 -.250E+01 0.153E+01 0.312E-01 -.230E-02 -.360E-02 -.826E-03 0.527E+02 0.474E+01 0.113E+02 -.553E+02 -.629E+01 -.112E+02 0.250E+01 0.153E+01 -.312E-01 0.230E-02 -.360E-02 0.826E-03 0.883E+01 -.131E-05 -.549E+02 -.920E+01 -.651E-06 0.552E+02 0.373E+00 -.805E-13 -.232E+00 0.144E-02 0.813E-07 0.316E-02 -.883E+01 0.131E-05 0.549E+02 0.920E+01 0.651E-06 -.552E+02 -.373E+00 0.805E-13 0.232E+00 -.144E-02 -.813E-07 -.316E-02 0.348E+02 -.415E-06 0.722E+02 -.354E+02 0.255E-05 -.726E+02 0.639E+00 0.161E-12 0.462E+00 0.250E-02 0.102E-06 0.479E-02 -.348E+02 0.415E-06 -.722E+02 0.354E+02 -.255E-05 0.726E+02 -.639E+00 -.161E-12 -.462E+00 -.250E-02 -.102E-06 -.479E-02 0.209E+02 -.816E+02 0.312E+02 -.211E+02 0.818E+02 -.316E+02 0.234E+00 -.140E+00 0.390E+00 -.447E-02 0.138E-02 -.138E-03 -.209E+02 -.816E+02 -.312E+02 0.211E+02 0.818E+02 0.316E+02 -.234E+00 -.140E+00 -.390E+00 0.447E-02 0.139E-02 0.138E-03 -.209E+02 0.816E+02 -.312E+02 0.211E+02 -.818E+02 0.316E+02 -.234E+00 0.140E+00 -.390E+00 0.447E-02 -.138E-02 0.138E-03 0.209E+02 0.816E+02 0.312E+02 -.211E+02 -.818E+02 -.316E+02 0.234E+00 0.140E+00 0.390E+00 -.447E-02 -.139E-02 -.138E-03 0.232E+02 -.228E+03 0.100E+03 -.331E+02 0.263E+03 -.120E+03 0.999E+01 -.354E+02 0.201E+02 -.194E-02 0.221E-02 -.305E-03 -.232E+02 -.228E+03 -.100E+03 0.331E+02 0.263E+03 0.120E+03 -.999E+01 -.354E+02 -.201E+02 0.194E-02 0.221E-02 0.305E-03 -.232E+02 0.228E+03 -.100E+03 0.331E+02 -.263E+03 0.120E+03 -.999E+01 0.354E+02 -.201E+02 0.194E-02 -.221E-02 0.305E-03 0.232E+02 0.228E+03 0.100E+03 -.331E+02 -.263E+03 -.120E+03 0.999E+01 0.354E+02 0.201E+02 -.194E-02 -.221E-02 -.305E-03 0.112E+02 0.234E+03 0.111E+03 -.198E+02 -.270E+03 -.134E+03 0.865E+01 0.361E+02 0.222E+02 -.308E-02 0.414E-02 0.248E-02 -.112E+02 0.234E+03 -.111E+03 0.198E+02 -.270E+03 0.134E+03 -.865E+01 0.361E+02 -.222E+02 0.308E-02 0.414E-02 -.248E-02 -.112E+02 -.234E+03 -.111E+03 0.198E+02 0.270E+03 0.134E+03 -.865E+01 -.361E+02 -.222E+02 0.308E-02 -.414E-02 -.248E-02 0.112E+02 -.234E+03 0.111E+03 -.198E+02 0.270E+03 -.134E+03 0.865E+01 -.361E+02 0.222E+02 -.308E-02 -.414E-02 0.248E-02 0.365E+02 0.146E+02 -.234E+03 -.507E+02 -.165E+02 0.275E+03 0.144E+02 0.189E+01 -.410E+02 -.174E-02 0.265E-02 -.483E-03 -.365E+02 0.146E+02 0.234E+03 0.507E+02 -.165E+02 -.275E+03 -.144E+02 0.189E+01 0.410E+02 0.174E-02 0.265E-02 0.483E-03 -.365E+02 -.146E+02 0.234E+03 0.507E+02 0.165E+02 -.275E+03 -.144E+02 -.189E+01 0.410E+02 0.174E-02 -.265E-02 0.483E-03 0.365E+02 -.146E+02 -.234E+03 -.507E+02 0.165E+02 0.275E+03 0.144E+02 -.189E+01 -.410E+02 -.174E-02 -.265E-02 -.483E-03 -.115E+02 -.202E+03 0.995E+02 0.313E+01 0.236E+03 -.116E+03 0.838E+01 -.340E+02 0.164E+02 -.415E-02 0.112E-02 0.728E-03 0.115E+02 -.202E+03 -.995E+02 -.313E+01 0.236E+03 0.116E+03 -.838E+01 -.340E+02 -.164E+02 0.415E-02 0.112E-02 -.728E-03 0.115E+02 0.202E+03 -.995E+02 -.313E+01 -.236E+03 0.116E+03 -.838E+01 0.340E+02 -.164E+02 0.415E-02 -.112E-02 -.728E-03 -.115E+02 0.202E+03 0.995E+02 0.313E+01 -.236E+03 -.116E+03 0.838E+01 0.340E+02 0.164E+02 -.415E-02 -.112E-02 0.728E-03 0.705E+01 0.194E+03 0.104E+03 -.175E+02 -.226E+03 -.120E+03 0.105E+02 0.321E+02 0.161E+02 0.605E-05 0.977E-03 0.119E-02 -.705E+01 0.194E+03 -.104E+03 0.175E+02 -.226E+03 0.120E+03 -.105E+02 0.321E+02 -.161E+02 -.603E-05 0.977E-03 -.119E-02 -.705E+01 -.194E+03 -.104E+03 0.175E+02 0.226E+03 0.120E+03 -.105E+02 -.321E+02 -.161E+02 -.605E-05 -.977E-03 -.119E-02 0.705E+01 -.194E+03 0.104E+03 -.175E+02 0.226E+03 -.120E+03 0.105E+02 -.321E+02 0.161E+02 0.603E-05 -.977E-03 0.119E-02 0.250E+02 -.140E+02 -.223E+03 -.376E+02 0.156E+02 0.261E+03 0.126E+02 -.164E+01 -.389E+02 -.246E-03 0.151E-02 0.237E-02 -.250E+02 -.140E+02 0.223E+03 0.376E+02 0.156E+02 -.261E+03 -.126E+02 -.164E+01 0.389E+02 0.246E-03 0.151E-02 -.237E-02 -.250E+02 0.140E+02 0.223E+03 0.376E+02 -.156E+02 -.261E+03 -.126E+02 0.164E+01 0.389E+02 0.246E-03 -.151E-02 -.237E-02 0.250E+02 0.140E+02 -.223E+03 -.376E+02 -.156E+02 0.261E+03 0.126E+02 0.164E+01 -.389E+02 -.246E-03 -.151E-02 0.237E-02 -.246E+03 -.468E+02 -.137E+02 0.286E+03 0.532E+02 0.177E+02 -.403E+02 -.633E+01 -.407E+01 -.139E-02 0.647E-03 -.929E-03 0.246E+03 -.468E+02 0.137E+02 -.286E+03 0.532E+02 -.177E+02 0.403E+02 -.633E+01 0.407E+01 0.139E-02 0.647E-03 0.929E-03 0.246E+03 0.468E+02 0.137E+02 -.286E+03 -.532E+02 -.177E+02 0.403E+02 0.633E+01 0.407E+01 0.139E-02 -.647E-03 0.929E-03 -.246E+03 0.468E+02 -.137E+02 0.286E+03 -.532E+02 0.177E+02 -.403E+02 0.633E+01 -.407E+01 -.139E-02 -.647E-03 -.929E-03 -.279E+03 0.178E+02 -.135E+01 0.326E+03 -.196E+02 0.237E+01 -.469E+02 0.184E+01 -.105E+01 0.347E-02 0.149E-02 0.167E-02 0.279E+03 0.178E+02 0.135E+01 -.326E+03 -.196E+02 -.237E+01 0.469E+02 0.184E+01 0.105E+01 -.347E-02 0.149E-02 -.167E-02 0.279E+03 -.178E+02 0.135E+01 -.326E+03 0.196E+02 -.237E+01 0.469E+02 -.184E+01 0.105E+01 -.347E-02 -.149E-02 -.167E-02 -.279E+03 -.178E+02 -.135E+01 0.326E+03 0.196E+02 0.237E+01 -.469E+02 -.184E+01 -.105E+01 0.347E-02 -.149E-02 0.167E-02 -.118E+02 -.475E-05 -.122E+03 -.291E+01 0.248E-05 0.894E+02 0.147E+02 0.111E-10 0.321E+02 -.822E-02 -.650E-11 0.867E-02 0.118E+02 0.475E-05 0.122E+03 0.291E+01 -.248E-05 -.894E+02 -.147E+02 -.111E-10 -.321E+02 0.822E-02 0.551E-11 -.867E-02 -.430E+00 0.964E-06 -.109E+03 -.362E+01 -.210E-05 0.760E+02 0.405E+01 0.115E-10 0.331E+02 -.805E-03 -.394E-07 -.857E-03 0.430E+00 -.964E-06 0.109E+03 0.362E+01 0.210E-05 -.760E+02 -.405E+01 -.115E-10 -.331E+02 0.805E-03 0.394E-07 0.857E-03 0.271E+02 0.531E+02 -.156E+01 -.317E+02 -.213E+02 -.852E+01 0.467E+01 -.319E+02 0.101E+02 0.422E-02 0.518E-02 0.666E-02 -.271E+02 0.531E+02 0.156E+01 0.317E+02 -.213E+02 0.852E+01 -.467E+01 -.319E+02 -.101E+02 -.422E-02 0.518E-02 -.666E-02 -.271E+02 -.531E+02 0.156E+01 0.317E+02 0.213E+02 0.852E+01 -.467E+01 0.319E+02 -.101E+02 -.422E-02 -.518E-02 -.666E-02 0.271E+02 -.531E+02 -.156E+01 -.317E+02 0.213E+02 -.852E+01 0.467E+01 0.319E+02 0.101E+02 0.422E-02 -.518E-02 0.666E-02 0.198E+02 -.108E+03 0.154E+03 -.551E+02 0.101E+03 -.172E+03 0.353E+02 0.645E+01 0.180E+02 -.306E-02 0.142E-02 0.444E-02 -.198E+02 -.108E+03 -.154E+03 0.551E+02 0.101E+03 0.172E+03 -.353E+02 0.645E+01 -.180E+02 0.306E-02 0.142E-02 -.444E-02 -.198E+02 0.108E+03 -.154E+03 0.551E+02 -.101E+03 0.172E+03 -.353E+02 -.645E+01 -.180E+02 0.306E-02 -.142E-02 -.444E-02 0.198E+02 0.108E+03 0.154E+03 -.551E+02 -.101E+03 -.172E+03 0.353E+02 -.645E+01 0.180E+02 -.306E-02 -.142E-02 0.444E-02 0.220E+02 0.101E+03 0.118E+03 -.589E+02 -.881E+02 -.122E+03 0.369E+02 -.123E+02 0.389E+01 0.244E-02 0.519E-02 -.842E-02 -.220E+02 0.101E+03 -.118E+03 0.589E+02 -.881E+02 0.122E+03 -.369E+02 -.123E+02 -.389E+01 -.244E-02 0.519E-02 0.842E-02 -.220E+02 -.101E+03 -.118E+03 0.589E+02 0.881E+02 0.122E+03 -.369E+02 0.123E+02 -.389E+01 -.244E-02 -.519E-02 0.842E-02 0.220E+02 -.101E+03 0.118E+03 -.589E+02 0.881E+02 -.122E+03 0.369E+02 0.123E+02 0.389E+01 0.244E-02 -.519E-02 -.842E-02 -.180E+02 0.337E+02 -.284E+02 0.396E+02 -.117E+02 0.414E+02 -.215E+02 -.220E+02 -.130E+02 -.470E-03 -.170E-02 0.264E-02 0.180E+02 0.337E+02 0.284E+02 -.396E+02 -.117E+02 -.414E+02 0.215E+02 -.220E+02 0.130E+02 0.470E-03 -.170E-02 -.264E-02 0.180E+02 -.337E+02 0.284E+02 -.396E+02 0.117E+02 -.414E+02 0.215E+02 0.220E+02 0.130E+02 0.470E-03 0.170E-02 -.264E-02 -.180E+02 -.337E+02 -.284E+02 0.396E+02 0.117E+02 0.414E+02 -.215E+02 0.220E+02 -.130E+02 -.470E-03 0.170E-02 0.264E-02 0.344E+02 -.260E-05 -.526E+02 -.626E+02 0.143E-07 0.296E+02 0.282E+02 0.797E-11 0.229E+02 -.762E-03 -.711E-07 -.729E-02 -.344E+02 0.260E-05 0.526E+02 0.626E+02 -.143E-07 -.296E+02 -.282E+02 -.797E-11 -.229E+02 0.762E-03 0.711E-07 0.729E-02 -.738E+02 -.228E-05 -.351E+02 0.817E+02 0.541E-06 0.364E+02 -.790E+01 -.443E-12 -.127E+01 0.269E-04 0.290E-08 0.490E-03 0.738E+02 0.228E-05 0.351E+02 -.817E+02 -.541E-06 -.364E+02 0.790E+01 0.443E-12 0.127E+01 -.269E-04 -.290E-08 -.490E-03 0.295E+02 0.909E-07 -.948E+02 -.333E+02 0.427E-06 0.103E+03 0.385E+01 -.264E-11 -.762E+01 0.152E-03 -.772E-08 -.351E-03 -.295E+02 -.909E-07 0.948E+02 0.333E+02 -.427E-06 -.103E+03 -.385E+01 0.264E-11 0.762E+01 -.152E-03 0.772E-08 0.351E-03 -.533E+02 -.110E-05 -.394E+02 0.601E+02 -.181E-06 0.423E+02 -.678E+01 -.100E-11 -.288E+01 -.627E-03 -.774E-08 -.388E-03 0.533E+02 0.110E-05 0.394E+02 -.601E+02 0.181E-06 -.423E+02 0.678E+01 0.100E-11 0.288E+01 0.627E-03 0.774E-08 0.388E-03 0.482E+02 -.286E-06 -.896E+02 -.535E+02 0.588E-07 0.963E+02 0.522E+01 -.231E-11 -.666E+01 0.143E-03 -.523E-08 -.424E-03 -.482E+02 0.286E-06 0.896E+02 0.535E+02 -.588E-07 -.963E+02 -.522E+01 0.231E-11 0.666E+01 -.143E-03 0.523E-08 0.424E-03 -.353E+02 0.276E+02 -.492E+02 0.396E+02 -.296E+02 0.545E+02 -.435E+01 0.193E+01 -.522E+01 0.224E-03 0.358E-03 -.135E-03 0.353E+02 0.276E+02 0.492E+02 -.396E+02 -.296E+02 -.545E+02 0.435E+01 0.193E+01 0.522E+01 -.224E-03 0.358E-03 0.135E-03 0.353E+02 -.276E+02 0.492E+02 -.396E+02 0.296E+02 -.545E+02 0.435E+01 -.193E+01 0.522E+01 -.224E-03 -.358E-03 0.135E-03 -.353E+02 -.276E+02 -.492E+02 0.396E+02 0.296E+02 0.545E+02 -.435E+01 -.193E+01 -.522E+01 0.224E-03 -.358E-03 -.135E-03 0.418E+02 0.649E+02 0.196E+02 -.460E+02 -.711E+02 -.215E+02 0.421E+01 0.608E+01 0.190E+01 0.137E-03 0.242E-03 0.111E-03 -.418E+02 0.649E+02 -.196E+02 0.460E+02 -.711E+02 0.215E+02 -.421E+01 0.608E+01 -.190E+01 -.137E-03 0.242E-03 -.111E-03 -.418E+02 -.649E+02 -.196E+02 0.460E+02 0.711E+02 0.215E+02 -.421E+01 -.608E+01 -.190E+01 -.137E-03 -.242E-03 -.111E-03 0.418E+02 -.649E+02 0.196E+02 -.460E+02 0.711E+02 -.215E+02 0.421E+01 -.608E+01 0.190E+01 0.137E-03 -.242E-03 0.111E-03 -.626E+02 -.186E+02 0.470E+02 0.696E+02 0.182E+02 -.506E+02 -.696E+01 0.374E+00 0.362E+01 -.384E-03 0.425E-03 0.157E-03 0.626E+02 -.186E+02 -.470E+02 -.696E+02 0.182E+02 0.506E+02 0.696E+01 0.374E+00 -.362E+01 0.384E-03 0.425E-03 -.157E-03 0.626E+02 0.186E+02 -.470E+02 -.696E+02 -.182E+02 0.506E+02 0.696E+01 -.374E+00 -.362E+01 0.384E-03 -.425E-03 -.157E-03 -.626E+02 0.186E+02 0.470E+02 0.696E+02 -.182E+02 -.506E+02 -.696E+01 -.374E+00 0.362E+01 -.384E-03 -.425E-03 0.157E-03 -.197E+02 -.455E+02 -.241E+02 0.210E+02 0.490E+02 0.310E+02 -.134E+01 -.353E+01 -.689E+01 -.509E-03 0.379E-03 0.237E-03 0.197E+02 -.455E+02 0.241E+02 -.210E+02 0.490E+02 -.310E+02 0.134E+01 -.353E+01 0.689E+01 0.509E-03 0.379E-03 -.237E-03 0.197E+02 0.455E+02 0.241E+02 -.210E+02 -.490E+02 -.310E+02 0.134E+01 0.353E+01 0.689E+01 0.509E-03 -.379E-03 -.237E-03 -.197E+02 0.455E+02 -.241E+02 0.210E+02 -.490E+02 0.310E+02 -.134E+01 0.353E+01 -.689E+01 -.509E-03 -.379E-03 0.237E-03 -.529E+02 0.268E+02 0.651E+02 0.586E+02 -.273E+02 -.713E+02 -.563E+01 0.481E+00 0.617E+01 -.225E-03 0.703E-03 -.139E-03 0.529E+02 0.268E+02 -.651E+02 -.586E+02 -.273E+02 0.713E+02 0.563E+01 0.481E+00 -.617E+01 0.225E-03 0.703E-03 0.139E-03 0.529E+02 -.268E+02 -.651E+02 -.586E+02 0.273E+02 0.713E+02 0.563E+01 -.481E+00 -.617E+01 0.225E-03 -.703E-03 0.139E-03 -.529E+02 -.268E+02 0.651E+02 0.586E+02 0.273E+02 -.713E+02 -.563E+01 -.481E+00 0.617E+01 -.225E-03 -.703E-03 -.139E-03 -.306E+02 0.491E+02 -.237E+02 0.333E+02 -.531E+02 0.301E+02 -.266E+01 0.392E+01 -.640E+01 0.130E-03 0.191E-03 -.118E-03 0.306E+02 0.491E+02 0.237E+02 -.333E+02 -.531E+02 -.301E+02 0.266E+01 0.392E+01 0.640E+01 -.130E-03 0.191E-03 0.118E-03 0.306E+02 -.491E+02 0.237E+02 -.333E+02 0.531E+02 -.301E+02 0.266E+01 -.392E+01 0.640E+01 -.130E-03 -.191E-03 0.118E-03 -.306E+02 -.491E+02 -.237E+02 0.333E+02 0.531E+02 0.301E+02 -.266E+01 -.392E+01 -.640E+01 0.130E-03 -.191E-03 -.118E-03 -.282E+01 0.803E+02 -.263E+01 0.352E+01 -.880E+02 0.199E+01 -.730E+00 0.770E+01 0.632E+00 0.226E-03 0.335E-03 0.164E-03 0.282E+01 0.803E+02 0.263E+01 -.352E+01 -.880E+02 -.199E+01 0.730E+00 0.770E+01 -.632E+00 -.226E-03 0.335E-03 -.164E-03 0.282E+01 -.803E+02 0.263E+01 -.352E+01 0.880E+02 -.199E+01 0.730E+00 -.770E+01 -.632E+00 -.226E-03 -.335E-03 -.164E-03 -.282E+01 -.803E+02 -.263E+01 0.352E+01 0.880E+02 0.199E+01 -.730E+00 -.770E+01 0.632E+00 0.226E-03 -.335E-03 0.164E-03 0.463E+02 -.110E+02 0.213E+02 -.531E+02 0.128E+02 -.251E+02 0.677E+01 -.181E+01 0.380E+01 0.544E-05 0.290E-03 0.323E-03 -.463E+02 -.110E+02 -.213E+02 0.531E+02 0.128E+02 0.251E+02 -.677E+01 -.181E+01 -.380E+01 -.543E-05 0.290E-03 -.323E-03 -.463E+02 0.110E+02 -.213E+02 0.531E+02 -.128E+02 0.251E+02 -.677E+01 0.181E+01 -.380E+01 -.544E-05 -.290E-03 -.323E-03 0.463E+02 0.110E+02 0.213E+02 -.531E+02 -.128E+02 -.251E+02 0.677E+01 0.181E+01 0.380E+01 0.543E-05 -.290E-03 0.323E-03 -.594E+02 0.716E-06 0.156E+02 0.665E+02 0.169E-06 -.180E+02 -.708E+01 0.853E-12 0.246E+01 -.115E-02 -.888E-08 -.282E-03 0.594E+02 -.716E-06 -.156E+02 -.665E+02 -.169E-06 0.180E+02 0.708E+01 -.853E-12 -.246E+01 0.115E-02 0.888E-08 0.282E-03 0.135E+02 -.798E-07 -.801E+02 -.139E+02 -.121E-07 0.883E+02 0.434E+00 -.283E-11 -.814E+01 -.545E-03 -.686E-08 -.195E-03 -.135E+02 0.798E-07 0.801E+02 0.139E+02 0.121E-07 -.883E+02 -.434E+00 0.283E-11 0.814E+01 0.545E-03 0.685E-08 0.195E-03 ----------------------------------------------------------------------------------------------- -.108E-09 -.204E-09 0.662E-11 0.338E-13 0.180E-12 -.483E-12 -.944E-15 0.444E-15 0.213E-13 -.384E-11 -.102E-10 0.318E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43879 0.00000 3.87269 0.017128 -0.000000 -0.002632 5.53623 0.00000 5.47646 -0.017128 0.000000 0.002632 2.92698 0.00000 8.85342 0.000237 0.000000 0.002250 16.04803 0.00000 0.49573 -0.000237 -0.000000 -0.002250 23.00894 4.92519 7.78916 0.003451 0.003426 -0.001841 15.86530 4.92519 1.34169 -0.003451 0.003426 0.001841 5.91569 3.08241 1.45084 -0.003451 -0.003426 0.001841 13.05932 3.08241 7.89831 0.003451 -0.003426 -0.001841 9.48751 0.00000 4.67457 -0.000000 0.000000 0.000000 0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.51270 4.00380 4.72915 -0.000000 0.000000 0.000000 14.46231 4.00380 4.62000 -0.000000 0.000000 0.000000 19.70429 4.01423 2.14525 -0.005008 -0.034357 0.005676 19.16995 4.01423 6.98560 0.005008 -0.034357 -0.005676 9.22034 3.99337 7.09475 0.005008 0.034357 -0.005676 9.75468 3.99337 2.25440 -0.005008 0.034357 0.005676 21.33621 5.26687 4.71123 -0.012767 -0.025956 0.012456 17.53803 5.26687 4.41961 0.012767 -0.025956 -0.012456 7.58842 2.74072 4.52876 0.012767 0.025956 -0.012456 11.38660 2.74072 4.82038 -0.012767 0.025956 0.012456 17.04495 2.74958 9.25868 -0.005349 0.010935 -0.022902 21.82929 2.74958 -0.12784 0.005349 0.010935 0.022902 11.87967 5.25802 -0.01869 0.005349 -0.010935 0.022902 7.09534 5.25802 9.36783 -0.005349 -0.010935 -0.022902 3.90796 0.00000 2.54270 0.006924 0.000000 0.008094 15.06705 0.00000 6.80645 -0.006924 -0.000000 -0.008094 2.23610 0.00000 5.75599 0.023654 0.000000 0.009798 16.73892 0.00000 3.59315 -0.023654 -0.000000 -0.009798 23.43416 6.21592 1.02816 -0.011597 -0.000038 -0.007077 15.44008 6.21592 8.10268 0.011597 -0.000038 0.007077 5.49047 1.79167 8.21183 0.011597 0.000038 0.007077 13.48454 1.79167 1.13731 -0.011597 0.000038 -0.007077 20.44280 3.86365 8.57039 0.005379 -0.004893 -0.004891 18.43144 3.86365 0.56046 -0.005379 -0.004893 0.004891 8.48183 4.14395 0.66961 -0.005379 0.004893 0.004891 10.49319 4.14395 8.67954 0.005379 0.004893 -0.004891 20.93001 4.15813 3.81964 0.010908 0.013036 0.005183 17.94423 4.15813 5.31121 -0.010908 0.013036 -0.005183 7.99462 3.84947 5.42036 -0.010908 -0.013036 -0.005183 10.98040 3.84947 3.92879 0.010908 -0.013036 0.005183 20.75122 5.08176 6.05419 0.024728 0.015754 -0.013986 18.12303 5.08176 3.07666 -0.024728 0.015754 0.013986 8.17341 2.92583 3.18581 -0.024728 -0.015754 0.013986 10.80160 2.92583 6.16334 0.024728 -0.015754 -0.013986 20.89276 6.57938 4.11994 0.002902 -0.004490 0.003722 17.98148 6.57938 5.01090 -0.002902 -0.004490 -0.003722 8.03187 1.42822 5.12005 -0.002902 0.004490 -0.003722 10.94314 1.42822 4.22909 0.002902 0.004490 0.003722 20.38321 1.45107 8.86304 0.004902 -0.003766 -0.003787 18.49103 1.45107 0.26781 -0.004902 -0.003766 0.003787 8.54141 6.55652 0.37696 -0.004902 0.003766 0.003787 10.43360 6.55652 8.97219 0.004902 0.003766 -0.003787 21.29382 2.95176 1.25042 0.011330 -0.005961 -0.026657 17.58042 2.95176 7.88043 -0.011330 -0.005961 0.026657 7.63080 5.05583 7.98958 -0.011330 0.005961 0.026657 11.34421 5.05583 1.35957 0.011330 0.005961 -0.026657 22.82355 5.33831 4.81746 -0.035734 0.006399 0.004924 16.05069 5.33831 4.31339 0.035734 0.006399 -0.004924 6.10108 2.66928 4.42254 0.035734 -0.006399 -0.004924 12.87393 2.66928 4.92661 -0.035734 -0.006399 0.004924 3.40050 2.68869 0.10844 -0.036917 0.003430 -0.003144 15.57451 2.68869 9.24070 0.036917 0.003430 0.003144 25.52413 5.31890 9.13155 0.036917 -0.003430 0.003144 13.35012 5.31890 -0.00071 -0.036917 -0.003430 -0.003144 0.75699 0.00000 1.93340 0.020973 -0.000000 -0.080288 18.21803 0.00000 7.41574 -0.020973 0.000000 0.080288 10.01603 0.00000 6.63514 -0.003112 -0.000000 -0.003804 8.95899 0.00000 2.71400 0.003112 0.000000 0.003804 3.64273 2.72895 6.10491 -0.014671 0.012834 -0.007233 15.33229 2.72895 3.24424 0.014671 0.012834 0.007233 25.28190 5.27864 3.13508 0.014671 -0.012834 0.007233 13.59234 5.27864 5.99576 -0.014671 -0.012834 -0.007233 20.43287 5.83338 1.48099 0.002634 0.005700 -0.012269 18.44137 5.83338 7.64986 -0.002634 0.005700 0.012269 8.49176 2.17422 7.75901 -0.002634 -0.005700 0.012269 10.48326 2.17422 1.59014 0.002634 -0.005700 -0.012269 19.82111 2.18519 6.21483 0.013193 0.056905 -0.021058 19.05314 2.18519 2.91601 -0.013193 0.056905 0.021058 9.10352 5.82240 3.02516 -0.013193 -0.056905 0.021058 9.87149 5.82240 6.32398 0.013193 -0.056905 -0.021058 3.60958 3.00005 3.18301 0.003148 0.018443 0.007449 15.36543 3.00005 6.16614 -0.003148 0.018443 -0.007449 25.31504 5.00755 6.05699 -0.003148 -0.018443 -0.007449 13.55920 5.00755 3.07386 0.003148 -0.018443 0.007449 12.28432 0.00000 7.92332 -0.014543 -0.000000 -0.019824 6.69070 0.00000 1.42583 0.014543 0.000000 0.019824 1.72559 0.00000 2.10453 0.002645 0.000000 0.000364 17.24943 0.00000 7.24462 -0.002645 -0.000000 -0.000364 0.33053 0.00000 2.80445 -0.055274 0.000000 0.082051 18.64448 0.00000 6.54470 0.055274 -0.000000 -0.082051 10.92981 0.00000 7.03912 0.032752 -0.000000 -0.016519 8.04520 0.00000 2.31002 -0.032752 0.000000 0.016519 9.42060 0.00000 7.40217 -0.032417 0.000000 0.016297 9.55441 0.00000 1.94697 0.032417 -0.000000 -0.016297 4.25666 2.43174 6.84373 0.004358 -0.012161 0.006223 14.71836 2.43174 2.50541 -0.004358 -0.012161 -0.006223 24.66797 5.57585 2.39626 -0.004358 0.012161 -0.006223 14.20627 5.57585 6.73458 0.004358 0.012161 0.006223 3.10943 1.92659 5.86757 0.009796 -0.004860 0.012416 15.86559 1.92659 3.48157 -0.009796 -0.004860 -0.012416 25.81520 6.08101 3.37242 -0.009796 0.004860 -0.012416 13.05904 6.08101 5.75842 0.009796 0.004860 0.012416 21.31983 5.78897 1.04674 0.007116 -0.003740 -0.007252 17.55441 5.78897 8.08411 -0.007116 -0.003740 0.007252 7.60480 2.21863 8.19326 -0.007116 0.003740 0.007252 11.37022 2.21863 1.15589 0.007116 0.003740 -0.007252 20.62406 6.27344 2.34504 -0.008977 0.010586 0.012861 18.25018 6.27344 6.78580 0.008977 0.010586 -0.012861 8.30057 1.73416 6.89495 0.008977 -0.010586 -0.012861 10.67445 1.73416 2.45419 -0.008977 -0.010586 0.012861 20.49531 2.12537 5.51201 -0.028351 0.000333 0.031206 18.37893 2.12537 3.61884 0.028351 0.000333 -0.031206 8.42932 5.88223 3.72799 0.028351 -0.000333 -0.031206 10.54569 5.88223 5.62116 -0.028351 -0.000333 0.031206 20.17416 1.69757 6.99684 0.023840 -0.025130 -0.013556 18.70008 1.69757 2.13401 -0.023840 -0.025130 0.013556 8.75047 6.31002 2.24316 -0.023840 0.025130 0.013556 10.22455 6.31002 7.10599 0.023840 0.025130 -0.013556 3.69406 2.01861 3.09654 -0.003670 -0.021849 0.000768 15.28095 2.01861 6.25261 0.003670 -0.021849 -0.000768 25.23056 5.98898 6.14346 0.003670 0.021849 -0.000768 13.64368 5.98898 2.98739 -0.003670 0.021849 0.000768 22.66836 3.21214 2.49206 0.006826 -0.005318 0.006902 16.20588 3.21214 6.63878 -0.006826 -0.005318 -0.006902 6.25627 4.79546 6.74793 -0.006826 0.005318 -0.006902 12.71875 4.79546 2.60121 0.006826 0.005318 0.006902 13.23112 0.00000 7.62554 0.007660 0.000000 0.003240 5.74390 0.00000 1.72360 -0.007660 -0.000000 -0.003240 12.25937 0.00000 8.90368 0.014630 0.000000 0.005735 6.71565 0.00000 0.44547 -0.014630 -0.000000 -0.005735 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7319584518 eV energy without entropy= -689.7319584518 energy(sigma->0) = -689.73195845 d Force = 0.6386898E-03[-0.383E-04, 0.132E-02] d Energy = 0.7791419E-03-0.140E-03 d Force =-0.3702830E+00[-0.370E+00,-0.371E+00] d Ewald =-0.7891126E+00 0.419E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.5081589E-03 (-0.9149796E-02) number of electron 560.0000015 magnetization augmentation part 35.0913826 magnetization free energy = -0.677345346005E+03 energy without entropy= -0.677345346005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1795517E-03 (-0.2064751E-03) number of electron 560.0000015 magnetization augmentation part 35.0910443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8896 0.8896 free energy = -0.677345525557E+03 energy without entropy= -0.677345525557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1286931E-04 (-0.3464996E-05) number of electron 560.0000015 magnetization augmentation part 35.0911317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 1.0241 2.0134 free energy = -0.677345512688E+03 energy without entropy= -0.677345512688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.4819412E-05 (-0.3480547E-05) number of electron 560.0000015 magnetization augmentation part 35.0911317 magnetization free energy = -0.677345507868E+03 energy without entropy= -0.677345507868E+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 -35.4946 2 -35.4946 3 -35.1267 4 -35.1267 5 -35.0399 6 -35.0399 7 -35.0399 8 -35.0399 9 -39.1088 10 -39.1677 11 -39.0304 12 -39.0304 13 -39.0351 14 -39.0351 15 -39.0351 16 -39.0351 17 -95.1316 18 -95.1316 19 -95.1316 20 -95.1316 21 -94.8522 22 -94.8522 23 -94.8522 24 -94.8522 25 -93.8589 26 -93.8589 27 -93.3233 28 -93.3233 29 -93.2253 30 -93.2253 31 -93.2253 32 -93.2253 33 -74.4178 34 -74.4178 35 -74.4178 36 -74.4178 37 -74.6215 38 -74.6215 39 -74.6215 40 -74.6215 41 -74.6158 42 -74.6158 43 -74.6158 44 -74.6158 45 -74.8139 46 -74.8139 47 -74.8139 48 -74.8139 49 -74.5945 50 -74.5945 51 -74.5945 52 -74.5945 53 -74.5046 54 -74.5046 55 -74.5046 56 -74.5046 57 -74.7066 58 -74.7066 59 -74.7066 60 -74.7066 61 -74.1789 62 -74.1789 63 -74.1789 64 -74.1789 65 -75.1734 66 -75.1734 67 -74.8637 68 -74.8637 69 -75.0860 70 -75.0860 71 -75.0860 72 -75.0860 73 -74.8624 74 -74.8624 75 -74.8624 76 -74.8624 77 -75.2831 78 -75.2831 79 -75.2831 80 -75.2831 81 -75.1130 82 -75.1130 83 -75.1130 84 -75.1130 85 -75.0541 86 -75.0541 87 -38.6944 88 -38.6944 89 -39.0910 90 -39.0910 91 -38.0190 92 -38.0190 93 -38.9513 94 -38.9513 95 -38.2450 96 -38.2450 97 -38.2450 98 -38.2450 99 -38.5529 100 -38.5529 101 -38.5529 102 -38.5529 103 -38.2690 104 -38.2690 105 -38.2690 106 -38.2690 107 -38.4995 108 -38.4995 109 -38.4995 110 -38.4995 111 -39.0321 112 -39.0321 113 -39.0321 114 -39.0321 115 -38.7421 116 -38.7421 117 -38.7421 118 -38.7421 119 -38.6151 120 -38.6150 121 -38.6151 122 -38.6150 123 -38.4565 124 -38.4565 125 -38.4565 126 -38.4565 127 -38.5639 128 -38.5639 129 -38.7297 130 -38.7297 E-fermi : -0.2275 XC(G=0): -8.5477 alpha+bet : -7.7360 Fermi energy: -0.2275327157 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2119 2.00000 2 -28.2119 2.00000 3 -27.8613 2.00000 4 -27.8612 2.00000 5 -27.7699 2.00000 6 -27.7699 2.00000 7 -27.7637 2.00000 8 -27.7636 2.00000 9 -23.5555 2.00000 10 -23.5465 2.00000 11 -23.4905 2.00000 12 -23.4874 2.00000 13 -23.2542 2.00000 14 -23.2486 2.00000 15 -23.1938 2.00000 16 -23.1892 2.00000 17 -20.0591 2.00000 18 -20.0337 2.00000 19 -19.9901 2.00000 20 -19.9675 2.00000 21 -19.9257 2.00000 22 -19.9033 2.00000 23 -19.8867 2.00000 24 -19.8833 2.00000 25 -19.8190 2.00000 26 -19.8007 2.00000 27 -19.7904 2.00000 28 -19.7900 2.00000 29 -19.7006 2.00000 30 -19.6961 2.00000 31 -19.6859 2.00000 32 -19.6823 2.00000 33 -19.6738 2.00000 34 -19.6529 2.00000 35 -19.6449 2.00000 36 -19.6371 2.00000 37 -19.4143 2.00000 38 -19.3705 2.00000 39 -19.3672 2.00000 40 -19.3569 2.00000 41 -19.3205 2.00000 42 -19.3186 2.00000 43 -19.2994 2.00000 44 -19.2957 2.00000 45 -19.2759 2.00000 46 -19.2756 2.00000 47 -19.2236 2.00000 48 -19.2189 2.00000 49 -19.1989 2.00000 50 -19.1564 2.00000 51 -19.1022 2.00000 52 -19.0759 2.00000 53 -19.0703 2.00000 54 -19.0644 2.00000 55 -19.0174 2.00000 56 -19.0148 2.00000 57 -19.0119 2.00000 58 -19.0012 2.00000 59 -18.9630 2.00000 60 -18.9424 2.00000 61 -18.9058 2.00000 62 -18.8813 2.00000 63 -13.5152 2.00000 64 -13.5138 2.00000 65 -12.9799 2.00000 66 -12.9744 2.00000 67 -12.9043 2.00000 68 -12.9018 2.00000 69 -12.8437 2.00000 70 -12.8405 2.00000 71 -11.7153 2.00000 72 -11.7153 2.00000 73 -11.7129 2.00000 74 -11.7111 2.00000 75 -11.6862 2.00000 76 -11.6861 2.00000 77 -11.3949 2.00000 78 -11.3906 2.00000 79 -11.3671 2.00000 80 -11.3625 2.00000 81 -11.3611 2.00000 82 -11.3579 2.00000 83 -11.3418 2.00000 84 -11.3382 2.00000 85 -11.3139 2.00000 86 -11.3105 2.00000 87 -11.2855 2.00000 88 -11.2814 2.00000 89 -11.2591 2.00000 90 -11.2556 2.00000 91 -11.2544 2.00000 92 -11.2542 2.00000 93 -11.2435 2.00000 94 -11.2417 2.00000 95 -9.6026 2.00000 96 -9.4316 2.00000 97 -9.3977 2.00000 98 -9.2426 2.00000 99 -9.2286 2.00000 100 -9.0046 2.00000 101 -8.9957 2.00000 102 -8.8450 2.00000 103 -8.1114 2.00000 104 -7.9813 2.00000 105 -7.9011 2.00000 106 -7.8514 2.00000 107 -7.8326 2.00000 108 -7.8193 2.00000 109 -7.7732 2.00000 110 -7.7492 2.00000 111 -7.7401 2.00000 112 -7.6405 2.00000 113 -7.6385 2.00000 114 -7.6158 2.00000 115 -7.5806 2.00000 116 -7.5619 2.00000 117 -7.5417 2.00000 118 -7.5063 2.00000 119 -7.4726 2.00000 120 -7.4626 2.00000 121 -7.4085 2.00000 122 -7.3267 2.00000 123 -7.3233 2.00000 124 -7.2048 2.00000 125 -7.1301 2.00000 126 -7.1212 2.00000 127 -7.0935 2.00000 128 -7.0186 2.00000 129 -6.9179 2.00000 130 -6.8811 2.00000 131 -6.7819 2.00000 132 -6.7707 2.00000 133 -6.7413 2.00000 134 -6.7240 2.00000 135 -6.6802 2.00000 136 -6.6366 2.00000 137 -6.5252 2.00000 138 -6.5171 2.00000 139 -6.5118 2.00000 140 -6.3898 2.00000 141 -6.3747 2.00000 142 -6.3644 2.00000 143 -6.2413 2.00000 144 -6.2335 2.00000 145 -6.0875 2.00000 146 -6.0847 2.00000 147 -5.8971 2.00000 148 -5.8575 2.00000 149 -5.4919 2.00000 150 -5.4539 2.00000 151 -5.3227 2.00000 152 -5.3035 2.00000 153 -5.0850 2.00000 154 -5.0289 2.00000 155 -5.0217 2.00000 156 -4.9673 2.00000 157 -4.9593 2.00000 158 -4.8029 2.00000 159 -4.6807 2.00000 160 -4.6692 2.00000 161 -4.6653 2.00000 162 -4.5873 2.00000 163 -4.5402 2.00000 164 -4.5002 2.00000 165 -4.4885 2.00000 166 -4.4477 2.00000 167 -4.3044 2.00000 168 -4.2912 2.00000 169 -3.9345 2.00000 170 -3.8561 2.00000 171 -3.8314 2.00000 172 -3.7899 2.00000 173 -3.7573 2.00000 174 -3.7330 2.00000 175 -3.6549 2.00000 176 -3.6187 2.00000 177 -3.6111 2.00000 178 -3.5809 2.00000 179 -3.5424 2.00000 180 -3.4911 2.00000 181 -3.4013 2.00000 182 -3.3956 2.00000 183 -3.3949 2.00000 184 -3.3750 2.00000 185 -3.3336 2.00000 186 -3.3183 2.00000 187 -3.2964 2.00000 188 -3.2570 2.00000 189 -3.2567 2.00000 190 -3.2356 2.00000 191 -3.1776 2.00000 192 -3.1271 2.00000 193 -3.1093 2.00000 194 -3.0853 2.00000 195 -3.0521 2.00000 196 -2.9794 2.00000 197 -2.9734 2.00000 198 -2.9581 2.00000 199 -2.9441 2.00000 200 -2.8923 2.00000 201 -2.8749 2.00000 202 -2.8066 2.00000 203 -2.7364 2.00000 204 -2.7293 2.00000 205 -2.7157 2.00000 206 -2.6900 2.00000 207 -2.6712 2.00000 208 -2.6543 2.00000 209 -2.5434 2.00000 210 -2.5277 2.00000 211 -2.4293 2.00000 212 -2.3974 2.00000 213 -2.3904 2.00000 214 -2.3819 2.00000 215 -2.3156 2.00000 216 -2.3091 2.00000 217 -2.2983 2.00000 218 -2.2467 2.00000 219 -2.2105 2.00000 220 -2.1473 2.00000 221 -2.0847 2.00000 222 -2.0844 2.00000 223 -2.0640 2.00000 224 -1.9270 2.00000 225 -1.9244 2.00000 226 -1.9188 2.00000 227 -1.9048 2.00000 228 -1.8783 2.00000 229 -1.6810 2.00000 230 -1.6771 2.00000 231 -1.6666 2.00000 232 -1.6552 2.00000 233 -1.6200 2.00000 234 -1.6147 2.00000 235 -1.5390 2.00000 236 -1.5090 2.00000 237 -1.4272 2.00000 238 -1.4255 2.00000 239 -1.4086 2.00000 240 -1.3480 2.00000 241 -1.3170 2.00000 242 -1.3093 2.00000 243 -1.3085 2.00000 244 -1.3037 2.00000 245 -1.2692 2.00000 246 -1.2266 2.00000 247 -1.2213 2.00000 248 -1.1973 2.00000 249 -1.1930 2.00000 250 -1.1724 2.00000 251 -1.1424 2.00000 252 -1.1082 2.00000 253 -1.1081 2.00000 254 -1.0787 2.00000 255 -1.0751 2.00000 256 -1.0610 2.00000 257 -1.0423 2.00000 258 -1.0292 2.00000 259 -1.0192 2.00000 260 -1.0070 2.00000 261 -0.9888 2.00000 262 -0.9851 2.00000 263 -0.9808 2.00000 264 -0.9773 2.00000 265 -0.9659 2.00000 266 -0.9531 2.00000 267 -0.9015 2.00000 268 -0.8921 2.00000 269 -0.8698 2.00000 270 -0.8499 2.00000 271 -0.8080 2.00000 272 -0.8059 2.00000 273 -0.8007 2.00000 274 -0.7673 2.00000 275 -0.7036 2.00000 276 -0.6997 2.00000 277 -0.6993 2.00000 278 -0.6926 2.00000 279 -0.4930 2.00000 280 -0.4830 2.00000 281 4.4798 0.00000 282 5.6200 0.00000 283 5.7956 0.00000 284 6.1112 0.00000 285 6.2207 0.00000 286 6.3803 0.00000 287 6.4552 0.00000 288 6.5006 0.00000 289 6.6439 0.00000 290 6.7569 0.00000 291 6.8394 0.00000 292 6.9312 0.00000 293 6.9844 0.00000 294 7.0230 0.00000 295 7.1608 0.00000 296 7.1775 0.00000 297 7.1780 0.00000 298 7.2690 0.00000 299 7.3883 0.00000 300 7.4803 0.00000 301 7.5035 0.00000 302 7.5180 0.00000 303 7.5831 0.00000 304 7.5876 0.00000 305 7.6013 0.00000 306 7.6118 0.00000 307 7.6365 0.00000 308 7.7388 0.00000 309 7.7585 0.00000 310 7.8022 0.00000 311 7.8218 0.00000 312 7.8360 0.00000 313 7.8708 0.00000 314 7.9527 0.00000 315 7.9585 0.00000 316 7.9586 0.00000 317 7.9974 0.00000 318 8.0003 0.00000 319 8.0303 0.00000 320 8.0683 0.00000 321 8.0838 0.00000 322 8.1127 0.00000 323 8.1443 0.00000 324 8.2261 0.00000 325 8.2600 0.00000 326 8.2648 0.00000 327 8.2780 0.00000 328 8.3108 0.00000 329 8.3786 0.00000 330 8.4202 0.00000 331 8.4577 0.00000 332 8.5031 0.00000 333 8.5195 0.00000 334 8.5210 0.00000 335 8.5329 0.00000 336 8.5692 0.00000 337 8.6066 0.00000 338 8.6132 0.00000 339 8.7055 0.00000 340 8.7198 0.00000 341 8.7476 0.00000 342 8.7590 0.00000 343 8.7847 0.00000 344 8.8032 0.00000 345 8.8047 0.00000 346 8.8636 0.00000 347 8.8984 0.00000 348 8.9453 0.00000 349 8.9526 0.00000 350 9.0380 0.00000 351 9.0426 0.00000 352 9.0557 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2119 2.00000 2 -28.2119 2.00000 3 -27.8613 2.00000 4 -27.8613 2.00000 5 -27.7699 2.00000 6 -27.7699 2.00000 7 -27.7636 2.00000 8 -27.7636 2.00000 9 -23.5548 2.00000 10 -23.5473 2.00000 11 -23.4913 2.00000 12 -23.4866 2.00000 13 -23.2547 2.00000 14 -23.2481 2.00000 15 -23.1933 2.00000 16 -23.1897 2.00000 17 -20.0590 2.00000 18 -20.0330 2.00000 19 -19.9905 2.00000 20 -19.9695 2.00000 21 -19.9233 2.00000 22 -19.9012 2.00000 23 -19.8873 2.00000 24 -19.8850 2.00000 25 -19.8196 2.00000 26 -19.8012 2.00000 27 -19.7908 2.00000 28 -19.7901 2.00000 29 -19.6991 2.00000 30 -19.6974 2.00000 31 -19.6892 2.00000 32 -19.6791 2.00000 33 -19.6723 2.00000 34 -19.6553 2.00000 35 -19.6410 2.00000 36 -19.6393 2.00000 37 -19.4121 2.00000 38 -19.3725 2.00000 39 -19.3672 2.00000 40 -19.3583 2.00000 41 -19.3247 2.00000 42 -19.3148 2.00000 43 -19.2984 2.00000 44 -19.2972 2.00000 45 -19.2760 2.00000 46 -19.2734 2.00000 47 -19.2303 2.00000 48 -19.2151 2.00000 49 -19.1910 2.00000 50 -19.1619 2.00000 51 -19.1012 2.00000 52 -19.0760 2.00000 53 -19.0702 2.00000 54 -19.0653 2.00000 55 -19.0179 2.00000 56 -19.0144 2.00000 57 -19.0120 2.00000 58 -19.0005 2.00000 59 -18.9631 2.00000 60 -18.9422 2.00000 61 -18.9058 2.00000 62 -18.8815 2.00000 63 -13.5145 2.00000 64 -13.5144 2.00000 65 -12.9775 2.00000 66 -12.9769 2.00000 67 -12.9033 2.00000 68 -12.9029 2.00000 69 -12.8421 2.00000 70 -12.8417 2.00000 71 -11.7156 2.00000 72 -11.7152 2.00000 73 -11.7123 2.00000 74 -11.7117 2.00000 75 -11.6862 2.00000 76 -11.6861 2.00000 77 -11.3931 2.00000 78 -11.3929 2.00000 79 -11.3670 2.00000 80 -11.3668 2.00000 81 -11.3566 2.00000 82 -11.3565 2.00000 83 -11.3411 2.00000 84 -11.3408 2.00000 85 -11.3120 2.00000 86 -11.3120 2.00000 87 -11.2834 2.00000 88 -11.2833 2.00000 89 -11.2577 2.00000 90 -11.2574 2.00000 91 -11.2544 2.00000 92 -11.2542 2.00000 93 -11.2425 2.00000 94 -11.2425 2.00000 95 -9.5907 2.00000 96 -9.4633 2.00000 97 -9.3828 2.00000 98 -9.2640 2.00000 99 -9.1776 2.00000 100 -9.0577 2.00000 101 -8.9626 2.00000 102 -8.8516 2.00000 103 -8.1023 2.00000 104 -7.9830 2.00000 105 -7.9387 2.00000 106 -7.8337 2.00000 107 -7.8236 2.00000 108 -7.8124 2.00000 109 -7.7677 2.00000 110 -7.7676 2.00000 111 -7.7012 2.00000 112 -7.7005 2.00000 113 -7.5916 2.00000 114 -7.5893 2.00000 115 -7.5796 2.00000 116 -7.5759 2.00000 117 -7.5358 2.00000 118 -7.5309 2.00000 119 -7.4716 2.00000 120 -7.4627 2.00000 121 -7.3960 2.00000 122 -7.3427 2.00000 123 -7.2850 2.00000 124 -7.2191 2.00000 125 -7.1567 2.00000 126 -7.1239 2.00000 127 -7.0975 2.00000 128 -7.0851 2.00000 129 -6.8613 2.00000 130 -6.8532 2.00000 131 -6.8130 2.00000 132 -6.7712 2.00000 133 -6.7317 2.00000 134 -6.6847 2.00000 135 -6.6818 2.00000 136 -6.6358 2.00000 137 -6.5666 2.00000 138 -6.5301 2.00000 139 -6.4897 2.00000 140 -6.3922 2.00000 141 -6.3762 2.00000 142 -6.3642 2.00000 143 -6.2374 2.00000 144 -6.2351 2.00000 145 -6.0941 2.00000 146 -6.0761 2.00000 147 -5.8890 2.00000 148 -5.8660 2.00000 149 -5.4797 2.00000 150 -5.4615 2.00000 151 -5.3430 2.00000 152 -5.3000 2.00000 153 -5.0621 2.00000 154 -5.0482 2.00000 155 -5.0195 2.00000 156 -4.9718 2.00000 157 -4.8902 2.00000 158 -4.8621 2.00000 159 -4.6899 2.00000 160 -4.6796 2.00000 161 -4.6042 2.00000 162 -4.5841 2.00000 163 -4.5386 2.00000 164 -4.5313 2.00000 165 -4.4810 2.00000 166 -4.4697 2.00000 167 -4.3122 2.00000 168 -4.2881 2.00000 169 -3.9450 2.00000 170 -3.8708 2.00000 171 -3.8103 2.00000 172 -3.7874 2.00000 173 -3.7530 2.00000 174 -3.7265 2.00000 175 -3.6742 2.00000 176 -3.6529 2.00000 177 -3.5828 2.00000 178 -3.5746 2.00000 179 -3.5431 2.00000 180 -3.5133 2.00000 181 -3.4003 2.00000 182 -3.3955 2.00000 183 -3.3767 2.00000 184 -3.3591 2.00000 185 -3.3173 2.00000 186 -3.3145 2.00000 187 -3.2964 2.00000 188 -3.2891 2.00000 189 -3.2502 2.00000 190 -3.2283 2.00000 191 -3.1858 2.00000 192 -3.1080 2.00000 193 -3.1011 2.00000 194 -3.0732 2.00000 195 -3.0515 2.00000 196 -3.0200 2.00000 197 -3.0119 2.00000 198 -2.9680 2.00000 199 -2.9228 2.00000 200 -2.8693 2.00000 201 -2.8392 2.00000 202 -2.8254 2.00000 203 -2.7248 2.00000 204 -2.7235 2.00000 205 -2.7072 2.00000 206 -2.6956 2.00000 207 -2.6730 2.00000 208 -2.6588 2.00000 209 -2.5535 2.00000 210 -2.5209 2.00000 211 -2.4211 2.00000 212 -2.4186 2.00000 213 -2.3679 2.00000 214 -2.3606 2.00000 215 -2.3195 2.00000 216 -2.3123 2.00000 217 -2.3028 2.00000 218 -2.2710 2.00000 219 -2.2327 2.00000 220 -2.1232 2.00000 221 -2.1031 2.00000 222 -2.0713 2.00000 223 -2.0506 2.00000 224 -1.9336 2.00000 225 -1.9295 2.00000 226 -1.9229 2.00000 227 -1.9005 2.00000 228 -1.8893 2.00000 229 -1.6798 2.00000 230 -1.6773 2.00000 231 -1.6547 2.00000 232 -1.6455 2.00000 233 -1.6354 2.00000 234 -1.5856 2.00000 235 -1.5299 2.00000 236 -1.5282 2.00000 237 -1.4429 2.00000 238 -1.4280 2.00000 239 -1.4039 2.00000 240 -1.3398 2.00000 241 -1.3388 2.00000 242 -1.3155 2.00000 243 -1.2914 2.00000 244 -1.2870 2.00000 245 -1.2618 2.00000 246 -1.2389 2.00000 247 -1.2244 2.00000 248 -1.2196 2.00000 249 -1.1834 2.00000 250 -1.1533 2.00000 251 -1.1495 2.00000 252 -1.1151 2.00000 253 -1.1113 2.00000 254 -1.1090 2.00000 255 -1.0677 2.00000 256 -1.0650 2.00000 257 -1.0559 2.00000 258 -1.0221 2.00000 259 -1.0104 2.00000 260 -0.9994 2.00000 261 -0.9933 2.00000 262 -0.9778 2.00000 263 -0.9672 2.00000 264 -0.9639 2.00000 265 -0.9415 2.00000 266 -0.9260 2.00000 267 -0.9197 2.00000 268 -0.9073 2.00000 269 -0.8781 2.00000 270 -0.8616 2.00000 271 -0.8399 2.00000 272 -0.8062 2.00000 273 -0.8054 2.00000 274 -0.7625 2.00000 275 -0.7130 2.00000 276 -0.7076 2.00000 277 -0.6946 2.00000 278 -0.6531 2.00000 279 -0.5019 2.00000 280 -0.4913 2.00000 281 4.8388 0.00000 282 4.9853 0.00000 283 5.9069 0.00000 284 5.9868 0.00000 285 6.2599 0.00000 286 6.4506 0.00000 287 6.4597 0.00000 288 6.5469 0.00000 289 6.7013 0.00000 290 6.8126 0.00000 291 6.9470 0.00000 292 7.0207 0.00000 293 7.0747 0.00000 294 7.0859 0.00000 295 7.0980 0.00000 296 7.2121 0.00000 297 7.2344 0.00000 298 7.3459 0.00000 299 7.3654 0.00000 300 7.3668 0.00000 301 7.4358 0.00000 302 7.4492 0.00000 303 7.5418 0.00000 304 7.5949 0.00000 305 7.6139 0.00000 306 7.6607 0.00000 307 7.6926 0.00000 308 7.7051 0.00000 309 7.7137 0.00000 310 7.7668 0.00000 311 7.7809 0.00000 312 7.8163 0.00000 313 7.8520 0.00000 314 7.8667 0.00000 315 7.8996 0.00000 316 7.9434 0.00000 317 7.9631 0.00000 318 8.0108 0.00000 319 8.0411 0.00000 320 8.0678 0.00000 321 8.1060 0.00000 322 8.1602 0.00000 323 8.1609 0.00000 324 8.2139 0.00000 325 8.2641 0.00000 326 8.2733 0.00000 327 8.3010 0.00000 328 8.3092 0.00000 329 8.3712 0.00000 330 8.3824 0.00000 331 8.3841 0.00000 332 8.4429 0.00000 333 8.4750 0.00000 334 8.5137 0.00000 335 8.5647 0.00000 336 8.5989 0.00000 337 8.6006 0.00000 338 8.6450 0.00000 339 8.6943 0.00000 340 8.7450 0.00000 341 8.7614 0.00000 342 8.7616 0.00000 343 8.7841 0.00000 344 8.8063 0.00000 345 8.8194 0.00000 346 8.8590 0.00000 347 8.9288 0.00000 348 8.9731 0.00000 349 8.9752 0.00000 350 9.0061 0.00000 351 9.0221 0.00000 352 9.0548 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2119 2.00000 2 -28.2119 2.00000 3 -27.8613 2.00000 4 -27.8612 2.00000 5 -27.7699 2.00000 6 -27.7699 2.00000 7 -27.7637 2.00000 8 -27.7636 2.00000 9 -23.5541 2.00000 10 -23.5480 2.00000 11 -23.4921 2.00000 12 -23.4858 2.00000 13 -23.2551 2.00000 14 -23.2477 2.00000 15 -23.1929 2.00000 16 -23.1901 2.00000 17 -20.0593 2.00000 18 -20.0334 2.00000 19 -19.9899 2.00000 20 -19.9677 2.00000 21 -19.9212 2.00000 22 -19.9030 2.00000 23 -19.8877 2.00000 24 -19.8869 2.00000 25 -19.8207 2.00000 26 -19.7991 2.00000 27 -19.7935 2.00000 28 -19.7888 2.00000 29 -19.6986 2.00000 30 -19.6966 2.00000 31 -19.6923 2.00000 32 -19.6745 2.00000 33 -19.6729 2.00000 34 -19.6580 2.00000 35 -19.6409 2.00000 36 -19.6383 2.00000 37 -19.4097 2.00000 38 -19.3742 2.00000 39 -19.3674 2.00000 40 -19.3594 2.00000 41 -19.3294 2.00000 42 -19.3113 2.00000 43 -19.2996 2.00000 44 -19.2952 2.00000 45 -19.2764 2.00000 46 -19.2720 2.00000 47 -19.2363 2.00000 48 -19.2069 2.00000 49 -19.1867 2.00000 50 -19.1682 2.00000 51 -19.1021 2.00000 52 -19.0758 2.00000 53 -19.0701 2.00000 54 -19.0650 2.00000 55 -19.0185 2.00000 56 -19.0142 2.00000 57 -19.0122 2.00000 58 -18.9997 2.00000 59 -18.9632 2.00000 60 -18.9421 2.00000 61 -18.9058 2.00000 62 -18.8817 2.00000 63 -13.5151 2.00000 64 -13.5138 2.00000 65 -12.9796 2.00000 66 -12.9748 2.00000 67 -12.9038 2.00000 68 -12.9021 2.00000 69 -12.8439 2.00000 70 -12.8400 2.00000 71 -11.7158 2.00000 72 -11.7150 2.00000 73 -11.7122 2.00000 74 -11.7118 2.00000 75 -11.6863 2.00000 76 -11.6860 2.00000 77 -11.3947 2.00000 78 -11.3908 2.00000 79 -11.3667 2.00000 80 -11.3632 2.00000 81 -11.3616 2.00000 82 -11.3574 2.00000 83 -11.3425 2.00000 84 -11.3377 2.00000 85 -11.3136 2.00000 86 -11.3114 2.00000 87 -11.2857 2.00000 88 -11.2811 2.00000 89 -11.2594 2.00000 90 -11.2551 2.00000 91 -11.2550 2.00000 92 -11.2537 2.00000 93 -11.2435 2.00000 94 -11.2417 2.00000 95 -9.6023 2.00000 96 -9.4260 2.00000 97 -9.3892 2.00000 98 -9.2431 2.00000 99 -9.2182 2.00000 100 -9.0389 2.00000 101 -9.0270 2.00000 102 -8.8001 2.00000 103 -8.1042 2.00000 104 -7.9891 2.00000 105 -7.9173 2.00000 106 -7.8659 2.00000 107 -7.8242 2.00000 108 -7.8116 2.00000 109 -7.7701 2.00000 110 -7.7695 2.00000 111 -7.7357 2.00000 112 -7.6187 2.00000 113 -7.6075 2.00000 114 -7.6029 2.00000 115 -7.5874 2.00000 116 -7.5660 2.00000 117 -7.5347 2.00000 118 -7.5163 2.00000 119 -7.4688 2.00000 120 -7.4459 2.00000 121 -7.3926 2.00000 122 -7.3720 2.00000 123 -7.3298 2.00000 124 -7.2241 2.00000 125 -7.1201 2.00000 126 -7.1187 2.00000 127 -7.0994 2.00000 128 -7.0332 2.00000 129 -6.9512 2.00000 130 -6.8896 2.00000 131 -6.7464 2.00000 132 -6.7461 2.00000 133 -6.7403 2.00000 134 -6.6941 2.00000 135 -6.6554 2.00000 136 -6.6539 2.00000 137 -6.5746 2.00000 138 -6.5368 2.00000 139 -6.4960 2.00000 140 -6.3847 2.00000 141 -6.3762 2.00000 142 -6.3572 2.00000 143 -6.2456 2.00000 144 -6.2299 2.00000 145 -6.1035 2.00000 146 -6.0645 2.00000 147 -5.8811 2.00000 148 -5.8748 2.00000 149 -5.5095 2.00000 150 -5.4112 2.00000 151 -5.3655 2.00000 152 -5.2963 2.00000 153 -5.0821 2.00000 154 -5.0539 2.00000 155 -4.9796 2.00000 156 -4.9783 2.00000 157 -4.9177 2.00000 158 -4.8174 2.00000 159 -4.7315 2.00000 160 -4.6731 2.00000 161 -4.6262 2.00000 162 -4.5513 2.00000 163 -4.5369 2.00000 164 -4.5056 2.00000 165 -4.5002 2.00000 166 -4.4832 2.00000 167 -4.3165 2.00000 168 -4.2861 2.00000 169 -3.9608 2.00000 170 -3.8481 2.00000 171 -3.8319 2.00000 172 -3.7844 2.00000 173 -3.7493 2.00000 174 -3.7439 2.00000 175 -3.6440 2.00000 176 -3.6263 2.00000 177 -3.6156 2.00000 178 -3.5575 2.00000 179 -3.5387 2.00000 180 -3.5296 2.00000 181 -3.4287 2.00000 182 -3.3935 2.00000 183 -3.3758 2.00000 184 -3.3585 2.00000 185 -3.3307 2.00000 186 -3.3023 2.00000 187 -3.2938 2.00000 188 -3.2785 2.00000 189 -3.2379 2.00000 190 -3.2283 2.00000 191 -3.1858 2.00000 192 -3.1392 2.00000 193 -3.1108 2.00000 194 -3.0695 2.00000 195 -3.0329 2.00000 196 -3.0089 2.00000 197 -2.9947 2.00000 198 -2.9487 2.00000 199 -2.9308 2.00000 200 -2.8644 2.00000 201 -2.8526 2.00000 202 -2.8028 2.00000 203 -2.7309 2.00000 204 -2.7243 2.00000 205 -2.7208 2.00000 206 -2.6933 2.00000 207 -2.6876 2.00000 208 -2.6445 2.00000 209 -2.5660 2.00000 210 -2.5125 2.00000 211 -2.4456 2.00000 212 -2.4034 2.00000 213 -2.3549 2.00000 214 -2.3531 2.00000 215 -2.3449 2.00000 216 -2.3117 2.00000 217 -2.3075 2.00000 218 -2.2330 2.00000 219 -2.2003 2.00000 220 -2.1636 2.00000 221 -2.0810 2.00000 222 -2.0776 2.00000 223 -2.0679 2.00000 224 -1.9404 2.00000 225 -1.9367 2.00000 226 -1.9239 2.00000 227 -1.9183 2.00000 228 -1.8797 2.00000 229 -1.6786 2.00000 230 -1.6687 2.00000 231 -1.6507 2.00000 232 -1.6487 2.00000 233 -1.6399 2.00000 234 -1.5841 2.00000 235 -1.5318 2.00000 236 -1.5218 2.00000 237 -1.4403 2.00000 238 -1.4216 2.00000 239 -1.4168 2.00000 240 -1.3666 2.00000 241 -1.3456 2.00000 242 -1.3044 2.00000 243 -1.2965 2.00000 244 -1.2917 2.00000 245 -1.2615 2.00000 246 -1.2479 2.00000 247 -1.2008 2.00000 248 -1.1941 2.00000 249 -1.1914 2.00000 250 -1.1583 2.00000 251 -1.1505 2.00000 252 -1.1215 2.00000 253 -1.1163 2.00000 254 -1.0988 2.00000 255 -1.0660 2.00000 256 -1.0482 2.00000 257 -1.0457 2.00000 258 -1.0350 2.00000 259 -1.0156 2.00000 260 -1.0115 2.00000 261 -1.0101 2.00000 262 -1.0010 2.00000 263 -0.9521 2.00000 264 -0.9506 2.00000 265 -0.9380 2.00000 266 -0.9299 2.00000 267 -0.9240 2.00000 268 -0.8880 2.00000 269 -0.8644 2.00000 270 -0.8472 2.00000 271 -0.8458 2.00000 272 -0.8347 2.00000 273 -0.8062 2.00000 274 -0.7629 2.00000 275 -0.7154 2.00000 276 -0.7084 2.00000 277 -0.6935 2.00000 278 -0.6588 2.00000 279 -0.4987 2.00000 280 -0.4849 2.00000 281 5.0344 0.00000 282 5.1862 0.00000 283 5.2579 0.00000 284 5.7918 0.00000 285 6.3848 0.00000 286 6.4362 0.00000 287 6.6508 0.00000 288 6.7294 0.00000 289 6.8230 0.00000 290 6.8838 0.00000 291 6.9207 0.00000 292 6.9566 0.00000 293 7.0743 0.00000 294 7.1686 0.00000 295 7.1719 0.00000 296 7.1936 0.00000 297 7.2182 0.00000 298 7.2582 0.00000 299 7.2938 0.00000 300 7.3488 0.00000 301 7.4078 0.00000 302 7.5475 0.00000 303 7.5560 0.00000 304 7.5976 0.00000 305 7.6422 0.00000 306 7.6694 0.00000 307 7.7107 0.00000 308 7.7130 0.00000 309 7.7240 0.00000 310 7.7362 0.00000 311 7.8115 0.00000 312 7.8209 0.00000 313 7.8301 0.00000 314 7.8716 0.00000 315 7.8800 0.00000 316 7.9301 0.00000 317 7.9433 0.00000 318 7.9452 0.00000 319 7.9586 0.00000 320 8.0565 0.00000 321 8.0731 0.00000 322 8.1114 0.00000 323 8.2167 0.00000 324 8.2403 0.00000 325 8.2509 0.00000 326 8.2844 0.00000 327 8.2956 0.00000 328 8.3035 0.00000 329 8.3956 0.00000 330 8.4311 0.00000 331 8.4365 0.00000 332 8.4930 0.00000 333 8.5101 0.00000 334 8.5443 0.00000 335 8.5552 0.00000 336 8.5560 0.00000 337 8.5901 0.00000 338 8.5980 0.00000 339 8.6560 0.00000 340 8.6641 0.00000 341 8.7047 0.00000 342 8.7100 0.00000 343 8.7384 0.00000 344 8.8414 0.00000 345 8.8495 0.00000 346 8.8512 0.00000 347 8.8570 0.00000 348 8.9111 0.00000 349 8.9354 0.00000 350 9.0082 0.00000 351 9.0111 0.00000 352 9.0290 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2119 2.00000 2 -28.2119 2.00000 3 -27.8613 2.00000 4 -27.8612 2.00000 5 -27.7699 2.00000 6 -27.7698 2.00000 7 -27.7637 2.00000 8 -27.7636 2.00000 9 -23.5553 2.00000 10 -23.5462 2.00000 11 -23.4904 2.00000 12 -23.4873 2.00000 13 -23.2546 2.00000 14 -23.2489 2.00000 15 -23.1939 2.00000 16 -23.1894 2.00000 17 -20.0641 2.00000 18 -20.0305 2.00000 19 -20.0059 2.00000 20 -19.9521 2.00000 21 -19.9210 2.00000 22 -19.9096 2.00000 23 -19.8822 2.00000 24 -19.8818 2.00000 25 -19.8137 2.00000 26 -19.8073 2.00000 27 -19.7884 2.00000 28 -19.7876 2.00000 29 -19.7001 2.00000 30 -19.6957 2.00000 31 -19.6945 2.00000 32 -19.6912 2.00000 33 -19.6715 2.00000 34 -19.6449 2.00000 35 -19.6399 2.00000 36 -19.6398 2.00000 37 -19.4087 2.00000 38 -19.3695 2.00000 39 -19.3690 2.00000 40 -19.3564 2.00000 41 -19.3210 2.00000 42 -19.3189 2.00000 43 -19.2996 2.00000 44 -19.2965 2.00000 45 -19.2746 2.00000 46 -19.2698 2.00000 47 -19.2247 2.00000 48 -19.2163 2.00000 49 -19.2025 2.00000 50 -19.1598 2.00000 51 -19.1004 2.00000 52 -19.0788 2.00000 53 -19.0720 2.00000 54 -19.0652 2.00000 55 -19.0175 2.00000 56 -19.0158 2.00000 57 -19.0152 2.00000 58 -19.0011 2.00000 59 -18.9623 2.00000 60 -18.9417 2.00000 61 -18.9059 2.00000 62 -18.8816 2.00000 63 -13.5170 2.00000 64 -13.5165 2.00000 65 -12.9816 2.00000 66 -12.9763 2.00000 67 -12.8963 2.00000 68 -12.8954 2.00000 69 -12.8442 2.00000 70 -12.8394 2.00000 71 -11.7163 2.00000 72 -11.7156 2.00000 73 -11.7131 2.00000 74 -11.7114 2.00000 75 -11.6886 2.00000 76 -11.6880 2.00000 77 -11.3952 2.00000 78 -11.3910 2.00000 79 -11.3678 2.00000 80 -11.3631 2.00000 81 -11.3609 2.00000 82 -11.3579 2.00000 83 -11.3430 2.00000 84 -11.3388 2.00000 85 -11.3138 2.00000 86 -11.3104 2.00000 87 -11.2858 2.00000 88 -11.2813 2.00000 89 -11.2582 2.00000 90 -11.2557 2.00000 91 -11.2556 2.00000 92 -11.2541 2.00000 93 -11.2438 2.00000 94 -11.2414 2.00000 95 -9.5581 2.00000 96 -9.3693 2.00000 97 -9.3523 2.00000 98 -9.2805 2.00000 99 -9.1778 2.00000 100 -9.0800 2.00000 101 -9.0618 2.00000 102 -8.9039 2.00000 103 -8.0672 2.00000 104 -8.0427 2.00000 105 -7.9786 2.00000 106 -7.8495 2.00000 107 -7.8405 2.00000 108 -7.8163 2.00000 109 -7.7647 2.00000 110 -7.7372 2.00000 111 -7.7109 2.00000 112 -7.6550 2.00000 113 -7.6332 2.00000 114 -7.6090 2.00000 115 -7.6046 2.00000 116 -7.5646 2.00000 117 -7.5231 2.00000 118 -7.4963 2.00000 119 -7.4542 2.00000 120 -7.4405 2.00000 121 -7.4319 2.00000 122 -7.3159 2.00000 123 -7.3105 2.00000 124 -7.2273 2.00000 125 -7.1955 2.00000 126 -7.1004 2.00000 127 -7.0281 2.00000 128 -7.0108 2.00000 129 -6.8724 2.00000 130 -6.8622 2.00000 131 -6.8197 2.00000 132 -6.7794 2.00000 133 -6.7045 2.00000 134 -6.7001 2.00000 135 -6.6806 2.00000 136 -6.6430 2.00000 137 -6.5267 2.00000 138 -6.4908 2.00000 139 -6.4679 2.00000 140 -6.4289 2.00000 141 -6.4178 2.00000 142 -6.3008 2.00000 143 -6.3001 2.00000 144 -6.2689 2.00000 145 -6.0895 2.00000 146 -6.0778 2.00000 147 -5.8916 2.00000 148 -5.8545 2.00000 149 -5.4998 2.00000 150 -5.4294 2.00000 151 -5.3047 2.00000 152 -5.2834 2.00000 153 -5.1146 2.00000 154 -5.0429 2.00000 155 -4.9953 2.00000 156 -4.9722 2.00000 157 -4.9464 2.00000 158 -4.8001 2.00000 159 -4.6929 2.00000 160 -4.6494 2.00000 161 -4.6384 2.00000 162 -4.5986 2.00000 163 -4.5834 2.00000 164 -4.5006 2.00000 165 -4.4659 2.00000 166 -4.4337 2.00000 167 -4.3941 2.00000 168 -4.3660 2.00000 169 -3.9202 2.00000 170 -3.9115 2.00000 171 -3.8658 2.00000 172 -3.7592 2.00000 173 -3.7283 2.00000 174 -3.7079 2.00000 175 -3.6201 2.00000 176 -3.5973 2.00000 177 -3.5330 2.00000 178 -3.4686 2.00000 179 -3.4642 2.00000 180 -3.4505 2.00000 181 -3.4420 2.00000 182 -3.3748 2.00000 183 -3.3474 2.00000 184 -3.3448 2.00000 185 -3.3154 2.00000 186 -3.3115 2.00000 187 -3.2719 2.00000 188 -3.2640 2.00000 189 -3.2621 2.00000 190 -3.2155 2.00000 191 -3.2022 2.00000 192 -3.1841 2.00000 193 -3.1466 2.00000 194 -3.0922 2.00000 195 -3.0791 2.00000 196 -3.0376 2.00000 197 -3.0158 2.00000 198 -3.0041 2.00000 199 -2.9486 2.00000 200 -2.9160 2.00000 201 -2.8748 2.00000 202 -2.7978 2.00000 203 -2.7788 2.00000 204 -2.7695 2.00000 205 -2.7532 2.00000 206 -2.7497 2.00000 207 -2.6832 2.00000 208 -2.6705 2.00000 209 -2.5418 2.00000 210 -2.5264 2.00000 211 -2.4300 2.00000 212 -2.3867 2.00000 213 -2.3810 2.00000 214 -2.3539 2.00000 215 -2.3328 2.00000 216 -2.3153 2.00000 217 -2.2848 2.00000 218 -2.1580 2.00000 219 -2.1461 2.00000 220 -2.1257 2.00000 221 -2.0941 2.00000 222 -2.0764 2.00000 223 -2.0275 2.00000 224 -1.9457 2.00000 225 -1.9144 2.00000 226 -1.9130 2.00000 227 -1.9124 2.00000 228 -1.9116 2.00000 229 -1.6628 2.00000 230 -1.6512 2.00000 231 -1.6472 2.00000 232 -1.6408 2.00000 233 -1.6345 2.00000 234 -1.6050 2.00000 235 -1.5539 2.00000 236 -1.5405 2.00000 237 -1.4540 2.00000 238 -1.4314 2.00000 239 -1.4084 2.00000 240 -1.3454 2.00000 241 -1.3256 2.00000 242 -1.3018 2.00000 243 -1.3005 2.00000 244 -1.2866 2.00000 245 -1.2664 2.00000 246 -1.2423 2.00000 247 -1.2130 2.00000 248 -1.1993 2.00000 249 -1.1850 2.00000 250 -1.1566 2.00000 251 -1.1328 2.00000 252 -1.1116 2.00000 253 -1.1039 2.00000 254 -1.0856 2.00000 255 -1.0808 2.00000 256 -1.0627 2.00000 257 -1.0520 2.00000 258 -1.0438 2.00000 259 -1.0400 2.00000 260 -1.0067 2.00000 261 -1.0029 2.00000 262 -0.9972 2.00000 263 -0.9730 2.00000 264 -0.9643 2.00000 265 -0.9626 2.00000 266 -0.9594 2.00000 267 -0.9105 2.00000 268 -0.8996 2.00000 269 -0.8929 2.00000 270 -0.8554 2.00000 271 -0.8381 2.00000 272 -0.8102 2.00000 273 -0.7986 2.00000 274 -0.7961 2.00000 275 -0.7326 2.00000 276 -0.7028 2.00000 277 -0.6975 2.00000 278 -0.6932 2.00000 279 -0.4970 2.00000 280 -0.4752 2.00000 281 5.0542 0.00000 282 5.2596 0.00000 283 6.0209 0.00000 284 6.0429 0.00000 285 6.1338 0.00000 286 6.2545 0.00000 287 6.4055 0.00000 288 6.5908 0.00000 289 6.5938 0.00000 290 6.6608 0.00000 291 6.8497 0.00000 292 6.8652 0.00000 293 6.8976 0.00000 294 6.9954 0.00000 295 7.1043 0.00000 296 7.1474 0.00000 297 7.1880 0.00000 298 7.1959 0.00000 299 7.2212 0.00000 300 7.3907 0.00000 301 7.4213 0.00000 302 7.4617 0.00000 303 7.5286 0.00000 304 7.5804 0.00000 305 7.6210 0.00000 306 7.6340 0.00000 307 7.6781 0.00000 308 7.7182 0.00000 309 7.7698 0.00000 310 7.8432 0.00000 311 7.8517 0.00000 312 7.8800 0.00000 313 7.8834 0.00000 314 7.8905 0.00000 315 7.9178 0.00000 316 7.9827 0.00000 317 8.0286 0.00000 318 8.0771 0.00000 319 8.0774 0.00000 320 8.1101 0.00000 321 8.1725 0.00000 322 8.1836 0.00000 323 8.2249 0.00000 324 8.2283 0.00000 325 8.3117 0.00000 326 8.3217 0.00000 327 8.3545 0.00000 328 8.3879 0.00000 329 8.3906 0.00000 330 8.4109 0.00000 331 8.4166 0.00000 332 8.5290 0.00000 333 8.5738 0.00000 334 8.5844 0.00000 335 8.5995 0.00000 336 8.6221 0.00000 337 8.6280 0.00000 338 8.6862 0.00000 339 8.6961 0.00000 340 8.7030 0.00000 341 8.7174 0.00000 342 8.7628 0.00000 343 8.7726 0.00000 344 8.7849 0.00000 345 8.8923 0.00000 346 8.8929 0.00000 347 8.9121 0.00000 348 8.9182 0.00000 349 8.9453 0.00000 350 8.9568 0.00000 351 9.0321 0.00000 352 9.0381 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2119 2.00000 2 -28.2119 2.00000 3 -27.8613 2.00000 4 -27.8613 2.00000 5 -27.7699 2.00000 6 -27.7699 2.00000 7 -27.7637 2.00000 8 -27.7637 2.00000 9 -23.5546 2.00000 10 -23.5470 2.00000 11 -23.4912 2.00000 12 -23.4865 2.00000 13 -23.2550 2.00000 14 -23.2485 2.00000 15 -23.1935 2.00000 16 -23.1898 2.00000 17 -20.0638 2.00000 18 -20.0304 2.00000 19 -20.0064 2.00000 20 -19.9528 2.00000 21 -19.9186 2.00000 22 -19.9075 2.00000 23 -19.8842 2.00000 24 -19.8840 2.00000 25 -19.8097 2.00000 26 -19.8078 2.00000 27 -19.7900 2.00000 28 -19.7899 2.00000 29 -19.6995 2.00000 30 -19.6985 2.00000 31 -19.6935 2.00000 32 -19.6901 2.00000 33 -19.6699 2.00000 34 -19.6483 2.00000 35 -19.6424 2.00000 36 -19.6347 2.00000 37 -19.4063 2.00000 38 -19.3718 2.00000 39 -19.3690 2.00000 40 -19.3575 2.00000 41 -19.3250 2.00000 42 -19.3149 2.00000 43 -19.2984 2.00000 44 -19.2980 2.00000 45 -19.2745 2.00000 46 -19.2693 2.00000 47 -19.2305 2.00000 48 -19.2121 2.00000 49 -19.1945 2.00000 50 -19.1655 2.00000 51 -19.1010 2.00000 52 -19.0785 2.00000 53 -19.0724 2.00000 54 -19.0645 2.00000 55 -19.0182 2.00000 56 -19.0165 2.00000 57 -19.0144 2.00000 58 -19.0004 2.00000 59 -18.9624 2.00000 60 -18.9416 2.00000 61 -18.9058 2.00000 62 -18.8818 2.00000 63 -13.5169 2.00000 64 -13.5166 2.00000 65 -12.9792 2.00000 66 -12.9788 2.00000 67 -12.8960 2.00000 68 -12.8956 2.00000 69 -12.8417 2.00000 70 -12.8415 2.00000 71 -11.7163 2.00000 72 -11.7159 2.00000 73 -11.7125 2.00000 74 -11.7119 2.00000 75 -11.6884 2.00000 76 -11.6882 2.00000 77 -11.3934 2.00000 78 -11.3934 2.00000 79 -11.3674 2.00000 80 -11.3671 2.00000 81 -11.3567 2.00000 82 -11.3566 2.00000 83 -11.3421 2.00000 84 -11.3419 2.00000 85 -11.3120 2.00000 86 -11.3119 2.00000 87 -11.2835 2.00000 88 -11.2834 2.00000 89 -11.2571 2.00000 90 -11.2569 2.00000 91 -11.2550 2.00000 92 -11.2549 2.00000 93 -11.2425 2.00000 94 -11.2424 2.00000 95 -9.5579 2.00000 96 -9.3689 2.00000 97 -9.3516 2.00000 98 -9.2733 2.00000 99 -9.1794 2.00000 100 -9.0887 2.00000 101 -9.0644 2.00000 102 -8.8989 2.00000 103 -8.0672 2.00000 104 -8.0407 2.00000 105 -7.9812 2.00000 106 -7.8561 2.00000 107 -7.8454 2.00000 108 -7.7878 2.00000 109 -7.7668 2.00000 110 -7.7360 2.00000 111 -7.7221 2.00000 112 -7.6983 2.00000 113 -7.6417 2.00000 114 -7.5902 2.00000 115 -7.5735 2.00000 116 -7.5421 2.00000 117 -7.5239 2.00000 118 -7.5135 2.00000 119 -7.4588 2.00000 120 -7.4374 2.00000 121 -7.4173 2.00000 122 -7.3226 2.00000 123 -7.3178 2.00000 124 -7.2289 2.00000 125 -7.2059 2.00000 126 -7.0925 2.00000 127 -7.0265 2.00000 128 -7.0080 2.00000 129 -6.8837 2.00000 130 -6.8592 2.00000 131 -6.8182 2.00000 132 -6.7879 2.00000 133 -6.7085 2.00000 134 -6.6825 2.00000 135 -6.6752 2.00000 136 -6.6739 2.00000 137 -6.5133 2.00000 138 -6.4731 2.00000 139 -6.4531 2.00000 140 -6.4511 2.00000 141 -6.4144 2.00000 142 -6.3004 2.00000 143 -6.2903 2.00000 144 -6.2862 2.00000 145 -6.0890 2.00000 146 -6.0767 2.00000 147 -5.8821 2.00000 148 -5.8649 2.00000 149 -5.4760 2.00000 150 -5.4392 2.00000 151 -5.3090 2.00000 152 -5.3024 2.00000 153 -5.0792 2.00000 154 -5.0745 2.00000 155 -5.0105 2.00000 156 -4.9734 2.00000 157 -4.8757 2.00000 158 -4.8615 2.00000 159 -4.6605 2.00000 160 -4.6445 2.00000 161 -4.6339 2.00000 162 -4.6146 2.00000 163 -4.5548 2.00000 164 -4.5461 2.00000 165 -4.4683 2.00000 166 -4.4387 2.00000 167 -4.3977 2.00000 168 -4.3627 2.00000 169 -3.9241 2.00000 170 -3.9197 2.00000 171 -3.8544 2.00000 172 -3.7412 2.00000 173 -3.7304 2.00000 174 -3.7157 2.00000 175 -3.6271 2.00000 176 -3.5855 2.00000 177 -3.5176 2.00000 178 -3.4779 2.00000 179 -3.4687 2.00000 180 -3.4610 2.00000 181 -3.4548 2.00000 182 -3.3643 2.00000 183 -3.3504 2.00000 184 -3.3471 2.00000 185 -3.3226 2.00000 186 -3.2943 2.00000 187 -3.2906 2.00000 188 -3.2584 2.00000 189 -3.2382 2.00000 190 -3.2154 2.00000 191 -3.2007 2.00000 192 -3.1770 2.00000 193 -3.1573 2.00000 194 -3.0702 2.00000 195 -3.0685 2.00000 196 -3.0596 2.00000 197 -3.0032 2.00000 198 -2.9904 2.00000 199 -2.9265 2.00000 200 -2.9205 2.00000 201 -2.8694 2.00000 202 -2.8662 2.00000 203 -2.7860 2.00000 204 -2.7727 2.00000 205 -2.7517 2.00000 206 -2.7274 2.00000 207 -2.6888 2.00000 208 -2.6801 2.00000 209 -2.5355 2.00000 210 -2.5065 2.00000 211 -2.4227 2.00000 212 -2.3983 2.00000 213 -2.3667 2.00000 214 -2.3601 2.00000 215 -2.3367 2.00000 216 -2.3058 2.00000 217 -2.2937 2.00000 218 -2.1729 2.00000 219 -2.1689 2.00000 220 -2.0962 2.00000 221 -2.0919 2.00000 222 -2.0763 2.00000 223 -2.0346 2.00000 224 -1.9437 2.00000 225 -1.9294 2.00000 226 -1.9226 2.00000 227 -1.9176 2.00000 228 -1.9029 2.00000 229 -1.6689 2.00000 230 -1.6480 2.00000 231 -1.6418 2.00000 232 -1.6391 2.00000 233 -1.6214 2.00000 234 -1.6033 2.00000 235 -1.5598 2.00000 236 -1.5267 2.00000 237 -1.4650 2.00000 238 -1.4292 2.00000 239 -1.4095 2.00000 240 -1.3461 2.00000 241 -1.3270 2.00000 242 -1.3074 2.00000 243 -1.2989 2.00000 244 -1.2840 2.00000 245 -1.2581 2.00000 246 -1.2480 2.00000 247 -1.2335 2.00000 248 -1.1894 2.00000 249 -1.1702 2.00000 250 -1.1484 2.00000 251 -1.1414 2.00000 252 -1.1317 2.00000 253 -1.1139 2.00000 254 -1.1073 2.00000 255 -1.0952 2.00000 256 -1.0558 2.00000 257 -1.0443 2.00000 258 -1.0210 2.00000 259 -1.0118 2.00000 260 -1.0075 2.00000 261 -0.9796 2.00000 262 -0.9793 2.00000 263 -0.9669 2.00000 264 -0.9621 2.00000 265 -0.9566 2.00000 266 -0.9461 2.00000 267 -0.9429 2.00000 268 -0.9231 2.00000 269 -0.8791 2.00000 270 -0.8643 2.00000 271 -0.8362 2.00000 272 -0.8311 2.00000 273 -0.8004 2.00000 274 -0.7936 2.00000 275 -0.7604 2.00000 276 -0.7136 2.00000 277 -0.6963 2.00000 278 -0.6480 2.00000 279 -0.4983 2.00000 280 -0.4895 2.00000 281 5.2317 0.00000 282 5.5118 0.00000 283 5.5856 0.00000 284 5.6673 0.00000 285 6.1933 0.00000 286 6.2508 0.00000 287 6.4262 0.00000 288 6.5779 0.00000 289 6.5890 0.00000 290 6.7100 0.00000 291 6.8885 0.00000 292 6.9095 0.00000 293 7.0230 0.00000 294 7.1284 0.00000 295 7.1544 0.00000 296 7.1686 0.00000 297 7.2015 0.00000 298 7.2863 0.00000 299 7.3221 0.00000 300 7.3455 0.00000 301 7.4291 0.00000 302 7.4626 0.00000 303 7.4650 0.00000 304 7.6158 0.00000 305 7.6321 0.00000 306 7.6331 0.00000 307 7.7036 0.00000 308 7.7175 0.00000 309 7.7212 0.00000 310 7.7575 0.00000 311 7.8309 0.00000 312 7.8615 0.00000 313 7.8691 0.00000 314 7.9048 0.00000 315 7.9522 0.00000 316 7.9846 0.00000 317 8.0022 0.00000 318 8.0128 0.00000 319 8.0689 0.00000 320 8.0960 0.00000 321 8.1480 0.00000 322 8.1983 0.00000 323 8.2388 0.00000 324 8.2438 0.00000 325 8.2707 0.00000 326 8.3045 0.00000 327 8.3251 0.00000 328 8.3435 0.00000 329 8.3857 0.00000 330 8.4112 0.00000 331 8.4477 0.00000 332 8.4520 0.00000 333 8.4652 0.00000 334 8.5422 0.00000 335 8.5781 0.00000 336 8.6060 0.00000 337 8.6289 0.00000 338 8.6533 0.00000 339 8.6621 0.00000 340 8.7259 0.00000 341 8.7435 0.00000 342 8.7919 0.00000 343 8.8396 0.00000 344 8.8657 0.00000 345 8.8862 0.00000 346 8.9077 0.00000 347 8.9505 0.00000 348 8.9602 0.00000 349 8.9761 0.00000 350 9.0127 0.00000 351 9.0279 0.00000 352 9.0597 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2119 2.00000 2 -28.2119 2.00000 3 -27.8613 2.00000 4 -27.8612 2.00000 5 -27.7699 2.00000 6 -27.7698 2.00000 7 -27.7637 2.00000 8 -27.7636 2.00000 9 -23.5538 2.00000 10 -23.5478 2.00000 11 -23.4920 2.00000 12 -23.4857 2.00000 13 -23.2554 2.00000 14 -23.2480 2.00000 15 -23.1930 2.00000 16 -23.1903 2.00000 17 -20.0640 2.00000 18 -20.0307 2.00000 19 -20.0060 2.00000 20 -19.9507 2.00000 21 -19.9166 2.00000 22 -19.9092 2.00000 23 -19.8894 2.00000 24 -19.8824 2.00000 25 -19.8084 2.00000 26 -19.8053 2.00000 27 -19.7912 2.00000 28 -19.7912 2.00000 29 -19.6992 2.00000 30 -19.6989 2.00000 31 -19.6967 2.00000 32 -19.6866 2.00000 33 -19.6690 2.00000 34 -19.6519 2.00000 35 -19.6428 2.00000 36 -19.6318 2.00000 37 -19.4037 2.00000 38 -19.3736 2.00000 39 -19.3691 2.00000 40 -19.3586 2.00000 41 -19.3297 2.00000 42 -19.3113 2.00000 43 -19.2998 2.00000 44 -19.2961 2.00000 45 -19.2745 2.00000 46 -19.2692 2.00000 47 -19.2357 2.00000 48 -19.2037 2.00000 49 -19.1918 2.00000 50 -19.1695 2.00000 51 -19.1015 2.00000 52 -19.0786 2.00000 53 -19.0729 2.00000 54 -19.0646 2.00000 55 -19.0186 2.00000 56 -19.0176 2.00000 57 -19.0132 2.00000 58 -18.9996 2.00000 59 -18.9625 2.00000 60 -18.9414 2.00000 61 -18.9058 2.00000 62 -18.8820 2.00000 63 -13.5172 2.00000 64 -13.5163 2.00000 65 -12.9812 2.00000 66 -12.9767 2.00000 67 -12.8967 2.00000 68 -12.8947 2.00000 69 -12.8442 2.00000 70 -12.8391 2.00000 71 -11.7162 2.00000 72 -11.7160 2.00000 73 -11.7137 2.00000 74 -11.7108 2.00000 75 -11.6884 2.00000 76 -11.6881 2.00000 77 -11.3952 2.00000 78 -11.3912 2.00000 79 -11.3674 2.00000 80 -11.3637 2.00000 81 -11.3614 2.00000 82 -11.3573 2.00000 83 -11.3438 2.00000 84 -11.3382 2.00000 85 -11.3135 2.00000 86 -11.3113 2.00000 87 -11.2861 2.00000 88 -11.2809 2.00000 89 -11.2584 2.00000 90 -11.2562 2.00000 91 -11.2553 2.00000 92 -11.2538 2.00000 93 -11.2438 2.00000 94 -11.2412 2.00000 95 -9.5574 2.00000 96 -9.3684 2.00000 97 -9.3507 2.00000 98 -9.2655 2.00000 99 -9.1833 2.00000 100 -9.0922 2.00000 101 -9.0712 2.00000 102 -8.8940 2.00000 103 -8.0682 2.00000 104 -8.0395 2.00000 105 -7.9829 2.00000 106 -7.8667 2.00000 107 -7.8327 2.00000 108 -7.7827 2.00000 109 -7.7681 2.00000 110 -7.7579 2.00000 111 -7.7279 2.00000 112 -7.6568 2.00000 113 -7.6438 2.00000 114 -7.6078 2.00000 115 -7.5859 2.00000 116 -7.5523 2.00000 117 -7.5081 2.00000 118 -7.4798 2.00000 119 -7.4611 2.00000 120 -7.4390 2.00000 121 -7.4215 2.00000 122 -7.3469 2.00000 123 -7.3125 2.00000 124 -7.2453 2.00000 125 -7.1922 2.00000 126 -7.0838 2.00000 127 -7.0242 2.00000 128 -6.9956 2.00000 129 -6.8890 2.00000 130 -6.8808 2.00000 131 -6.8118 2.00000 132 -6.7497 2.00000 133 -6.7434 2.00000 134 -6.7420 2.00000 135 -6.6676 2.00000 136 -6.6371 2.00000 137 -6.4919 2.00000 138 -6.4711 2.00000 139 -6.4586 2.00000 140 -6.4511 2.00000 141 -6.4135 2.00000 142 -6.3124 2.00000 143 -6.2996 2.00000 144 -6.2692 2.00000 145 -6.1022 2.00000 146 -6.0603 2.00000 147 -5.8767 2.00000 148 -5.8755 2.00000 149 -5.4910 2.00000 150 -5.3824 2.00000 151 -5.3465 2.00000 152 -5.2995 2.00000 153 -5.0971 2.00000 154 -5.0636 2.00000 155 -5.0137 2.00000 156 -4.9657 2.00000 157 -4.9365 2.00000 158 -4.7947 2.00000 159 -4.6614 2.00000 160 -4.6382 2.00000 161 -4.6322 2.00000 162 -4.6196 2.00000 163 -4.5870 2.00000 164 -4.5346 2.00000 165 -4.4624 2.00000 166 -4.4471 2.00000 167 -4.3921 2.00000 168 -4.3694 2.00000 169 -3.9248 2.00000 170 -3.9122 2.00000 171 -3.8699 2.00000 172 -3.7499 2.00000 173 -3.7349 2.00000 174 -3.6876 2.00000 175 -3.6134 2.00000 176 -3.5729 2.00000 177 -3.5043 2.00000 178 -3.5007 2.00000 179 -3.4813 2.00000 180 -3.4662 2.00000 181 -3.4329 2.00000 182 -3.3978 2.00000 183 -3.3639 2.00000 184 -3.3307 2.00000 185 -3.2888 2.00000 186 -3.2867 2.00000 187 -3.2844 2.00000 188 -3.2538 2.00000 189 -3.2382 2.00000 190 -3.2171 2.00000 191 -3.2154 2.00000 192 -3.1727 2.00000 193 -3.1582 2.00000 194 -3.0910 2.00000 195 -3.0866 2.00000 196 -3.0684 2.00000 197 -3.0008 2.00000 198 -2.9675 2.00000 199 -2.9392 2.00000 200 -2.9065 2.00000 201 -2.8625 2.00000 202 -2.8566 2.00000 203 -2.7983 2.00000 204 -2.7757 2.00000 205 -2.7516 2.00000 206 -2.7095 2.00000 207 -2.6847 2.00000 208 -2.6737 2.00000 209 -2.5712 2.00000 210 -2.4893 2.00000 211 -2.4175 2.00000 212 -2.4003 2.00000 213 -2.3764 2.00000 214 -2.3456 2.00000 215 -2.3321 2.00000 216 -2.3141 2.00000 217 -2.2938 2.00000 218 -2.1801 2.00000 219 -2.1411 2.00000 220 -2.1170 2.00000 221 -2.0904 2.00000 222 -2.0903 2.00000 223 -2.0369 2.00000 224 -1.9553 2.00000 225 -1.9310 2.00000 226 -1.9205 2.00000 227 -1.9140 2.00000 228 -1.9114 2.00000 229 -1.6655 2.00000 230 -1.6539 2.00000 231 -1.6393 2.00000 232 -1.6348 2.00000 233 -1.6088 2.00000 234 -1.6034 2.00000 235 -1.5497 2.00000 236 -1.5264 2.00000 237 -1.4529 2.00000 238 -1.4350 2.00000 239 -1.4049 2.00000 240 -1.3796 2.00000 241 -1.3318 2.00000 242 -1.3146 2.00000 243 -1.3053 2.00000 244 -1.2969 2.00000 245 -1.2805 2.00000 246 -1.2598 2.00000 247 -1.1997 2.00000 248 -1.1970 2.00000 249 -1.1539 2.00000 250 -1.1475 2.00000 251 -1.1365 2.00000 252 -1.1321 2.00000 253 -1.0988 2.00000 254 -1.0662 2.00000 255 -1.0653 2.00000 256 -1.0539 2.00000 257 -1.0490 2.00000 258 -1.0404 2.00000 259 -1.0396 2.00000 260 -1.0166 2.00000 261 -0.9930 2.00000 262 -0.9849 2.00000 263 -0.9730 2.00000 264 -0.9644 2.00000 265 -0.9591 2.00000 266 -0.9376 2.00000 267 -0.9166 2.00000 268 -0.9048 2.00000 269 -0.8815 2.00000 270 -0.8642 2.00000 271 -0.8465 2.00000 272 -0.8299 2.00000 273 -0.8022 2.00000 274 -0.7916 2.00000 275 -0.7761 2.00000 276 -0.7239 2.00000 277 -0.6897 2.00000 278 -0.6528 2.00000 279 -0.4897 2.00000 280 -0.4884 2.00000 281 5.3252 0.00000 282 5.5223 0.00000 283 5.7464 0.00000 284 5.7813 0.00000 285 5.8616 0.00000 286 5.9904 0.00000 287 6.1847 0.00000 288 6.4845 0.00000 289 6.7999 0.00000 290 6.8223 0.00000 291 6.9613 0.00000 292 7.0507 0.00000 293 7.0774 0.00000 294 7.1540 0.00000 295 7.1576 0.00000 296 7.1972 0.00000 297 7.2190 0.00000 298 7.2606 0.00000 299 7.3001 0.00000 300 7.3963 0.00000 301 7.4328 0.00000 302 7.5174 0.00000 303 7.5792 0.00000 304 7.5856 0.00000 305 7.6018 0.00000 306 7.6664 0.00000 307 7.6955 0.00000 308 7.7150 0.00000 309 7.7214 0.00000 310 7.8137 0.00000 311 7.8376 0.00000 312 7.8377 0.00000 313 7.8552 0.00000 314 7.9281 0.00000 315 7.9298 0.00000 316 7.9590 0.00000 317 8.0079 0.00000 318 8.0433 0.00000 319 8.0461 0.00000 320 8.0785 0.00000 321 8.0971 0.00000 322 8.1463 0.00000 323 8.1741 0.00000 324 8.2228 0.00000 325 8.2376 0.00000 326 8.2750 0.00000 327 8.2770 0.00000 328 8.3426 0.00000 329 8.3862 0.00000 330 8.4231 0.00000 331 8.4304 0.00000 332 8.4585 0.00000 333 8.5096 0.00000 334 8.5633 0.00000 335 8.5671 0.00000 336 8.6070 0.00000 337 8.6406 0.00000 338 8.6512 0.00000 339 8.6831 0.00000 340 8.6950 0.00000 341 8.7311 0.00000 342 8.7349 0.00000 343 8.7542 0.00000 344 8.8577 0.00000 345 8.8614 0.00000 346 8.9527 0.00000 347 8.9780 0.00000 348 8.9821 0.00000 349 9.0313 0.00000 350 9.0392 0.00000 351 9.0766 0.00000 352 9.0882 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 -14.711 0.099 -0.000 -0.001 -0.001 -0.000 -0.000 -0.001 0.099 -2.126 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.786 0.000 -0.000 -16.538 0.000 -0.000 -0.001 -0.001 0.000 -16.788 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.787 -0.000 0.000 -16.539 -0.000 -0.000 -16.538 0.000 -0.000 -16.287 0.000 -0.000 -0.000 -0.001 0.000 -16.540 0.000 0.000 -16.289 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.288 -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 -0.001 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 -0.023 0.000 0.012 0.024 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.069 0.016 -0.000 -0.061 -0.004 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.233 0.000 0.000 -1.229 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.012 0.069 0.000 3.071 -0.037 -0.000 -1.097 0.039 0.000 -0.000 0.030 -0.013 -0.005 -0.023 0.016 0.000 -0.037 3.220 -0.000 0.039 -1.228 0.000 0.000 -0.018 -0.010 -0.008 0.000 -0.000 -1.229 -0.000 -0.000 1.236 0.000 0.000 -0.025 -0.005 -0.000 -0.000 -0.000 0.012 -0.061 -0.000 -1.097 0.039 0.000 1.134 -0.041 -0.000 0.000 -0.024 0.013 0.004 0.024 -0.004 -0.000 0.039 -1.228 0.000 -0.041 1.246 -0.000 -0.000 0.014 0.009 0.009 -0.000 -0.000 0.031 0.000 0.000 -0.025 -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 0.007 0.000 -0.000 -0.000 0.001 -0.000 0.000 0.030 -0.018 -0.000 -0.024 0.014 -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 -0.008 -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: 2926268 Edisp (eV): -12.38694 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.83342 1133.83342 1133.83342 Ewald -5206.06121 -8250.27305 -7151.53886 -0.00006 0.00007 387.16436 Hartree 6003.25279 3965.70312 4403.51869 0.00002 -0.00001 269.40536 E(xc) -2508.74094 -2513.54925 -2509.73745 0.00005 0.00000 1.14648 Local -9058.10629 -4199.55395 -5513.10599 0.00054 -0.00002 -639.19766 n-local -684.12040 -693.76739 -683.82430 0.00431 -0.00308 -2.34439 augment 156.82635 170.83419 155.52108 -0.00038 0.00001 -0.36344 Kinetic 10176.78987 10402.05986 10178.96809 0.06671 -0.00079 -16.39714 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97790 -14.97028 -13.69482 -0.00000 0.00000 0.43651 ------------------------------------------------------------------------------------- Total -0.30432 0.31667 -0.06014 0.00000 0.00000 -0.14992 in kB -0.32016 0.33315 -0.06327 0.00000 0.00000 -0.15773 external pressure = -0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1522.92 direct lattice vectors reciprocal lattice vectors 19.899305948 -0.000000000 -0.218211455 0.050306300 -0.062435811 0.004859785 9.949652974 8.008224694 -0.109105722 -0.000000000 0.124871621 -0.000000000 -0.924180190 0.000000000 9.566697036 0.001147461 -0.000000000 0.104640134 length of vectors 19.900502341 12.772594142 9.611233074 0.080327902 0.124871621 0.104646425 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.452E-05 0.540E+02 0.126E+03 -.217E-05 -.543E+02 0.535E+00 0.140E-12 0.352E+00 -.271E-02 -.122E-06 0.148E-03 0.127E+03 -.452E-05 -.540E+02 -.126E+03 0.217E-05 0.543E+02 -.535E+00 -.140E-12 -.352E+00 0.271E-02 0.122E-06 -.148E-03 -.140E+03 -.468E-07 0.629E+02 0.140E+03 0.224E-05 -.631E+02 0.549E+00 0.635E-13 0.160E+00 0.239E-02 0.805E-07 0.121E-02 0.140E+03 0.468E-07 -.629E+02 -.140E+03 -.224E-05 0.631E+02 -.549E+00 -.635E-13 -.160E+00 -.239E-02 -.805E-07 -.121E-02 -.349E+02 -.740E+02 -.637E+02 0.343E+02 0.735E+02 0.642E+02 0.510E+00 0.529E+00 -.402E+00 0.758E-03 0.571E-03 0.206E-04 0.349E+02 -.740E+02 0.637E+02 -.343E+02 0.735E+02 -.642E+02 -.510E+00 0.529E+00 0.402E+00 -.758E-03 0.571E-03 -.207E-04 0.349E+02 0.740E+02 0.637E+02 -.343E+02 -.735E+02 -.642E+02 -.510E+00 -.529E+00 0.402E+00 -.758E-03 -.571E-03 -.206E-04 -.349E+02 0.740E+02 -.637E+02 0.343E+02 -.735E+02 0.642E+02 0.510E+00 -.529E+00 -.402E+00 0.758E-03 -.571E-03 0.207E-04 -.889E-11 -.974E-13 -.731E-12 0.224E-11 -.402E-13 0.549E-11 0.103E-24 -.356E-25 -.103E-24 0.520E-12 0.154E-12 -.197E-11 -.195E-13 0.203E-13 0.558E-14 0.105E-13 0.157E-13 0.114E-13 -.775E-25 0.786E-25 0.000E+00 -.152E-11 -.485E-12 0.163E-11 -.187E-13 0.153E-13 -.295E-13 -.152E-13 -.473E-13 -.355E-13 0.123E-24 0.219E-25 0.000E+00 -.532E-12 0.104E-11 -.252E-11 0.265E-11 0.967E-12 -.199E-11 0.158E-14 0.558E-13 -.168E-13 -.155E-24 -.571E-25 0.000E+00 -.135E-11 0.532E-12 -.102E-13 -.499E+00 0.400E+00 0.156E+01 0.508E+00 -.237E+00 -.187E+01 -.137E-01 -.178E+00 0.318E+00 0.259E-03 0.390E-03 0.623E-03 0.499E+00 0.400E+00 -.156E+01 -.508E+00 -.237E+00 0.187E+01 0.137E-01 -.178E+00 -.318E+00 -.259E-03 0.390E-03 -.623E-03 0.499E+00 -.400E+00 -.156E+01 -.508E+00 0.237E+00 0.187E+01 0.137E-01 0.178E+00 -.318E+00 -.259E-03 -.390E-03 -.623E-03 -.499E+00 -.400E+00 0.156E+01 0.508E+00 0.237E+00 -.187E+01 -.137E-01 0.178E+00 0.318E+00 0.259E-03 -.390E-03 0.623E-03 -.536E+02 0.456E+01 -.654E+01 0.526E+02 -.654E+01 0.703E+01 0.991E+00 0.196E+01 -.491E+00 -.118E-03 0.790E-03 0.417E-03 0.536E+02 0.456E+01 0.654E+01 -.526E+02 -.654E+01 -.703E+01 -.991E+00 0.196E+01 0.491E+00 0.118E-03 0.790E-03 -.417E-03 0.536E+02 -.456E+01 0.654E+01 -.526E+02 0.654E+01 -.703E+01 -.991E+00 -.196E+01 0.491E+00 0.118E-03 -.790E-03 -.417E-03 -.536E+02 -.456E+01 -.654E+01 0.526E+02 0.654E+01 0.703E+01 0.991E+00 -.196E+01 -.491E+00 -.118E-03 -.790E-03 0.417E-03 0.527E+02 -.470E+01 0.112E+02 -.553E+02 0.624E+01 -.112E+02 0.250E+01 -.153E+01 -.232E-01 -.276E-02 -.199E-03 -.302E-02 -.527E+02 -.470E+01 -.112E+02 0.553E+02 0.624E+01 0.112E+02 -.250E+01 -.153E+01 0.232E-01 0.276E-02 -.199E-03 0.302E-02 -.527E+02 0.470E+01 -.112E+02 0.553E+02 -.624E+01 0.112E+02 -.250E+01 0.153E+01 0.232E-01 0.276E-02 0.199E-03 0.302E-02 0.527E+02 0.470E+01 0.112E+02 -.553E+02 -.624E+01 -.112E+02 0.250E+01 0.153E+01 -.232E-01 -.276E-02 0.199E-03 -.302E-02 0.887E+01 -.134E-05 -.550E+02 -.924E+01 -.650E-06 0.552E+02 0.378E+00 -.927E-13 -.234E+00 0.130E-03 0.788E-07 0.221E-02 -.887E+01 0.134E-05 0.550E+02 0.924E+01 0.650E-06 -.552E+02 -.378E+00 0.927E-13 0.234E+00 -.130E-03 -.788E-07 -.221E-02 0.348E+02 -.443E-06 0.722E+02 -.354E+02 0.255E-05 -.727E+02 0.637E+00 0.181E-12 0.455E+00 0.233E-02 0.870E-07 0.378E-02 -.348E+02 0.443E-06 -.722E+02 0.354E+02 -.255E-05 0.727E+02 -.637E+00 -.181E-12 -.455E+00 -.233E-02 -.870E-07 -.378E-02 0.209E+02 -.816E+02 0.312E+02 -.212E+02 0.818E+02 -.316E+02 0.235E+00 -.141E+00 0.390E+00 -.186E-02 0.772E-03 -.346E-03 -.209E+02 -.816E+02 -.312E+02 0.212E+02 0.818E+02 0.316E+02 -.235E+00 -.141E+00 -.390E+00 0.186E-02 0.772E-03 0.346E-03 -.209E+02 0.816E+02 -.312E+02 0.212E+02 -.818E+02 0.316E+02 -.235E+00 0.141E+00 -.390E+00 0.186E-02 -.772E-03 0.346E-03 0.209E+02 0.816E+02 0.312E+02 -.212E+02 -.818E+02 -.316E+02 0.235E+00 0.141E+00 0.390E+00 -.186E-02 -.772E-03 -.346E-03 0.232E+02 -.228E+03 0.100E+03 -.331E+02 0.263E+03 -.120E+03 0.100E+02 -.354E+02 0.201E+02 0.885E-03 -.122E-02 0.143E-02 -.232E+02 -.228E+03 -.100E+03 0.331E+02 0.263E+03 0.120E+03 -.100E+02 -.354E+02 -.201E+02 -.885E-03 -.122E-02 -.143E-02 -.232E+02 0.228E+03 -.100E+03 0.331E+02 -.263E+03 0.120E+03 -.100E+02 0.354E+02 -.201E+02 -.885E-03 0.122E-02 -.143E-02 0.232E+02 0.228E+03 0.100E+03 -.331E+02 -.263E+03 -.120E+03 0.100E+02 0.354E+02 0.201E+02 0.885E-03 0.122E-02 0.143E-02 0.111E+02 0.234E+03 0.111E+03 -.198E+02 -.270E+03 -.134E+03 0.867E+01 0.361E+02 0.222E+02 -.157E-03 0.162E-02 0.230E-02 -.111E+02 0.234E+03 -.111E+03 0.198E+02 -.270E+03 0.134E+03 -.867E+01 0.361E+02 -.222E+02 0.157E-03 0.162E-02 -.230E-02 -.111E+02 -.234E+03 -.111E+03 0.198E+02 0.270E+03 0.134E+03 -.867E+01 -.361E+02 -.222E+02 0.157E-03 -.162E-02 -.230E-02 0.111E+02 -.234E+03 0.111E+03 -.198E+02 0.270E+03 -.134E+03 0.867E+01 -.361E+02 0.222E+02 -.157E-03 -.162E-02 0.230E-02 0.364E+02 0.146E+02 -.234E+03 -.507E+02 -.165E+02 0.275E+03 0.144E+02 0.189E+01 -.410E+02 0.466E-03 0.138E-02 -.283E-02 -.364E+02 0.146E+02 0.234E+03 0.507E+02 -.165E+02 -.275E+03 -.144E+02 0.189E+01 0.410E+02 -.466E-03 0.138E-02 0.283E-02 -.364E+02 -.146E+02 0.234E+03 0.507E+02 0.165E+02 -.275E+03 -.144E+02 -.189E+01 0.410E+02 -.466E-03 -.138E-02 0.283E-02 0.364E+02 -.146E+02 -.234E+03 -.507E+02 0.165E+02 0.275E+03 0.144E+02 -.189E+01 -.410E+02 0.466E-03 -.138E-02 -.283E-02 -.115E+02 -.202E+03 0.995E+02 0.313E+01 0.236E+03 -.116E+03 0.839E+01 -.340E+02 0.164E+02 -.697E-03 0.100E-03 0.886E-03 0.115E+02 -.202E+03 -.995E+02 -.313E+01 0.236E+03 0.116E+03 -.839E+01 -.340E+02 -.164E+02 0.697E-03 0.100E-03 -.885E-03 0.115E+02 0.202E+03 -.995E+02 -.313E+01 -.236E+03 0.116E+03 -.839E+01 0.340E+02 -.164E+02 0.697E-03 -.100E-03 -.886E-03 -.115E+02 0.202E+03 0.995E+02 0.313E+01 -.236E+03 -.116E+03 0.839E+01 0.340E+02 0.164E+02 -.697E-03 -.100E-03 0.885E-03 0.707E+01 0.194E+03 0.104E+03 -.175E+02 -.226E+03 -.120E+03 0.105E+02 0.321E+02 0.161E+02 0.566E-03 0.708E-03 0.115E-02 -.707E+01 0.194E+03 -.104E+03 0.175E+02 -.226E+03 0.120E+03 -.105E+02 0.321E+02 -.161E+02 -.566E-03 0.708E-03 -.115E-02 -.707E+01 -.194E+03 -.104E+03 0.175E+02 0.226E+03 0.120E+03 -.105E+02 -.321E+02 -.161E+02 -.566E-03 -.708E-03 -.115E-02 0.707E+01 -.194E+03 0.104E+03 -.175E+02 0.226E+03 -.120E+03 0.105E+02 -.321E+02 0.161E+02 0.566E-03 -.708E-03 0.115E-02 0.250E+02 -.139E+02 -.223E+03 -.376E+02 0.156E+02 0.262E+03 0.126E+02 -.163E+01 -.389E+02 0.126E-02 -.730E-04 0.621E-03 -.250E+02 -.139E+02 0.223E+03 0.376E+02 0.156E+02 -.262E+03 -.126E+02 -.163E+01 0.389E+02 -.126E-02 -.730E-04 -.621E-03 -.250E+02 0.139E+02 0.223E+03 0.376E+02 -.156E+02 -.262E+03 -.126E+02 0.163E+01 0.389E+02 -.126E-02 0.730E-04 -.621E-03 0.250E+02 0.139E+02 -.223E+03 -.376E+02 -.156E+02 0.262E+03 0.126E+02 0.163E+01 -.389E+02 0.126E-02 0.730E-04 0.621E-03 -.246E+03 -.469E+02 -.136E+02 0.286E+03 0.532E+02 0.177E+02 -.403E+02 -.633E+01 -.406E+01 -.885E-03 0.469E-03 0.765E-04 0.246E+03 -.469E+02 0.136E+02 -.286E+03 0.532E+02 -.177E+02 0.403E+02 -.633E+01 0.406E+01 0.885E-03 0.469E-03 -.765E-04 0.246E+03 0.469E+02 0.136E+02 -.286E+03 -.532E+02 -.177E+02 0.403E+02 0.633E+01 0.406E+01 0.885E-03 -.469E-03 -.765E-04 -.246E+03 0.469E+02 -.136E+02 0.286E+03 -.532E+02 0.177E+02 -.403E+02 0.633E+01 -.406E+01 -.885E-03 -.469E-03 0.765E-04 -.279E+03 0.178E+02 -.134E+01 0.325E+03 -.196E+02 0.235E+01 -.469E+02 0.184E+01 -.105E+01 0.253E-02 0.503E-03 0.103E-02 0.279E+03 0.178E+02 0.134E+01 -.325E+03 -.196E+02 -.235E+01 0.469E+02 0.184E+01 0.105E+01 -.253E-02 0.503E-03 -.103E-02 0.279E+03 -.178E+02 0.134E+01 -.325E+03 0.196E+02 -.235E+01 0.469E+02 -.184E+01 0.105E+01 -.253E-02 -.503E-03 -.103E-02 -.279E+03 -.178E+02 -.134E+01 0.325E+03 0.196E+02 0.235E+01 -.469E+02 -.184E+01 -.105E+01 0.253E-02 -.503E-03 0.103E-02 -.117E+02 -.446E-05 -.122E+03 -.297E+01 0.248E-05 0.894E+02 0.147E+02 0.127E-10 0.321E+02 -.587E-03 -.119E-07 0.177E-02 0.117E+02 0.446E-05 0.122E+03 0.297E+01 -.248E-05 -.894E+02 -.147E+02 -.127E-10 -.321E+02 0.587E-03 0.119E-07 -.177E-02 -.398E+00 0.969E-06 -.109E+03 -.366E+01 -.210E-05 0.760E+02 0.405E+01 0.131E-10 0.331E+02 0.105E-04 -.289E-07 -.497E-03 0.398E+00 -.969E-06 0.109E+03 0.366E+01 0.210E-05 -.760E+02 -.405E+01 -.131E-10 -.331E+02 -.105E-04 0.289E-07 0.497E-03 0.270E+02 0.532E+02 -.154E+01 -.317E+02 -.213E+02 -.853E+01 0.469E+01 -.319E+02 0.101E+02 0.112E-02 0.138E-02 0.937E-03 -.270E+02 0.532E+02 0.154E+01 0.317E+02 -.213E+02 0.853E+01 -.469E+01 -.319E+02 -.101E+02 -.112E-02 0.138E-02 -.937E-03 -.270E+02 -.532E+02 0.154E+01 0.317E+02 0.213E+02 0.853E+01 -.469E+01 0.319E+02 -.101E+02 -.112E-02 -.138E-02 -.937E-03 0.270E+02 -.532E+02 -.154E+01 -.317E+02 0.213E+02 -.853E+01 0.469E+01 0.319E+02 0.101E+02 0.112E-02 -.138E-02 0.937E-03 0.198E+02 -.108E+03 0.154E+03 -.550E+02 0.101E+03 -.172E+03 0.353E+02 0.646E+01 0.181E+02 -.142E-03 0.187E-02 0.150E-02 -.198E+02 -.108E+03 -.154E+03 0.550E+02 0.101E+03 0.172E+03 -.353E+02 0.646E+01 -.181E+02 0.142E-03 0.187E-02 -.150E-02 -.198E+02 0.108E+03 -.154E+03 0.550E+02 -.101E+03 0.172E+03 -.353E+02 -.646E+01 -.181E+02 0.142E-03 -.187E-02 -.150E-02 0.198E+02 0.108E+03 0.154E+03 -.550E+02 -.101E+03 -.172E+03 0.353E+02 -.646E+01 0.181E+02 -.142E-03 -.187E-02 0.150E-02 0.221E+02 0.101E+03 0.118E+03 -.589E+02 -.883E+02 -.122E+03 0.369E+02 -.123E+02 0.388E+01 0.603E-03 0.183E-02 -.430E-02 -.221E+02 0.101E+03 -.118E+03 0.589E+02 -.883E+02 0.122E+03 -.369E+02 -.123E+02 -.388E+01 -.603E-03 0.183E-02 0.430E-02 -.221E+02 -.101E+03 -.118E+03 0.589E+02 0.883E+02 0.122E+03 -.369E+02 0.123E+02 -.388E+01 -.603E-03 -.183E-02 0.430E-02 0.221E+02 -.101E+03 0.118E+03 -.589E+02 0.883E+02 -.122E+03 0.369E+02 0.123E+02 0.388E+01 0.603E-03 -.183E-02 -.430E-02 -.180E+02 0.338E+02 -.284E+02 0.396E+02 -.117E+02 0.414E+02 -.215E+02 -.220E+02 -.130E+02 0.413E-03 -.504E-04 0.285E-03 0.180E+02 0.338E+02 0.284E+02 -.396E+02 -.117E+02 -.414E+02 0.215E+02 -.220E+02 0.130E+02 -.413E-03 -.504E-04 -.285E-03 0.180E+02 -.338E+02 0.284E+02 -.396E+02 0.117E+02 -.414E+02 0.215E+02 0.220E+02 0.130E+02 -.413E-03 0.504E-04 -.285E-03 -.180E+02 -.338E+02 -.284E+02 0.396E+02 0.117E+02 0.414E+02 -.215E+02 0.220E+02 -.130E+02 0.413E-03 0.504E-04 0.285E-03 0.344E+02 -.241E-05 -.526E+02 -.626E+02 0.147E-07 0.296E+02 0.282E+02 0.909E-11 0.229E+02 -.348E-03 -.507E-07 -.228E-02 -.344E+02 0.241E-05 0.526E+02 0.626E+02 -.147E-07 -.296E+02 -.282E+02 -.909E-11 -.229E+02 0.348E-03 0.508E-07 0.228E-02 -.738E+02 -.237E-05 -.352E+02 0.817E+02 0.541E-06 0.365E+02 -.791E+01 -.508E-12 -.127E+01 0.200E-03 0.305E-08 0.132E-03 0.738E+02 0.237E-05 0.352E+02 -.817E+02 -.541E-06 -.365E+02 0.791E+01 0.508E-12 0.127E+01 -.200E-03 -.305E-08 -.132E-03 0.295E+02 0.781E-07 -.948E+02 -.334E+02 0.426E-06 0.102E+03 0.385E+01 -.301E-11 -.761E+01 0.135E-03 -.145E-07 0.412E-04 -.295E+02 -.781E-07 0.948E+02 0.334E+02 -.426E-06 -.102E+03 -.385E+01 0.301E-11 0.761E+01 -.135E-03 0.145E-07 -.412E-04 -.533E+02 -.110E-05 -.394E+02 0.601E+02 -.181E-06 0.423E+02 -.677E+01 -.114E-11 -.288E+01 -.118E-03 -.618E-08 -.151E-03 0.533E+02 0.110E-05 0.394E+02 -.601E+02 0.181E-06 -.423E+02 0.677E+01 0.114E-11 0.288E+01 0.118E-03 0.618E-08 0.151E-03 0.482E+02 -.282E-06 -.896E+02 -.535E+02 0.588E-07 0.963E+02 0.522E+01 -.264E-11 -.666E+01 0.558E-04 -.382E-08 -.221E-03 -.482E+02 0.282E-06 0.896E+02 0.535E+02 -.588E-07 -.963E+02 -.522E+01 0.264E-11 0.666E+01 -.558E-04 0.382E-08 0.221E-03 -.353E+02 0.276E+02 -.492E+02 0.397E+02 -.296E+02 0.544E+02 -.435E+01 0.193E+01 -.521E+01 0.758E-04 0.102E-03 -.104E-03 0.353E+02 0.276E+02 0.492E+02 -.397E+02 -.296E+02 -.544E+02 0.435E+01 0.193E+01 0.521E+01 -.758E-04 0.102E-03 0.103E-03 0.353E+02 -.276E+02 0.492E+02 -.397E+02 0.296E+02 -.544E+02 0.435E+01 -.193E+01 0.521E+01 -.758E-04 -.102E-03 0.104E-03 -.353E+02 -.276E+02 -.492E+02 0.397E+02 0.296E+02 0.544E+02 -.435E+01 -.193E+01 -.521E+01 0.758E-04 -.102E-03 -.103E-03 0.417E+02 0.650E+02 0.196E+02 -.460E+02 -.711E+02 -.214E+02 0.421E+01 0.609E+01 0.190E+01 0.644E-04 0.672E-04 -.156E-04 -.417E+02 0.650E+02 -.196E+02 0.460E+02 -.711E+02 0.214E+02 -.421E+01 0.609E+01 -.190E+01 -.644E-04 0.671E-04 0.156E-04 -.417E+02 -.650E+02 -.196E+02 0.460E+02 0.711E+02 0.214E+02 -.421E+01 -.609E+01 -.190E+01 -.644E-04 -.672E-04 0.156E-04 0.417E+02 -.650E+02 0.196E+02 -.460E+02 0.711E+02 -.214E+02 0.421E+01 -.609E+01 0.190E+01 0.644E-04 -.671E-04 -.156E-04 -.626E+02 -.186E+02 0.470E+02 0.696E+02 0.183E+02 -.506E+02 -.697E+01 0.371E+00 0.362E+01 0.640E-04 0.253E-03 0.134E-03 0.626E+02 -.186E+02 -.470E+02 -.696E+02 0.183E+02 0.506E+02 0.697E+01 0.371E+00 -.362E+01 -.640E-04 0.253E-03 -.134E-03 0.626E+02 0.186E+02 -.470E+02 -.696E+02 -.183E+02 0.506E+02 0.697E+01 -.371E+00 -.362E+01 -.640E-04 -.253E-03 -.134E-03 -.626E+02 0.186E+02 0.470E+02 0.696E+02 -.183E+02 -.506E+02 -.697E+01 -.371E+00 0.362E+01 0.640E-04 -.253E-03 0.134E-03 -.196E+02 -.455E+02 -.241E+02 0.210E+02 0.490E+02 0.310E+02 -.134E+01 -.353E+01 -.689E+01 -.858E-04 0.266E-03 0.690E-04 0.196E+02 -.455E+02 0.241E+02 -.210E+02 0.490E+02 -.310E+02 0.134E+01 -.353E+01 0.689E+01 0.858E-04 0.266E-03 -.690E-04 0.196E+02 0.455E+02 0.241E+02 -.210E+02 -.490E+02 -.310E+02 0.134E+01 0.353E+01 0.689E+01 0.858E-04 -.266E-03 -.690E-04 -.196E+02 0.455E+02 -.241E+02 0.210E+02 -.490E+02 0.310E+02 -.134E+01 0.353E+01 -.689E+01 -.858E-04 -.266E-03 0.690E-04 -.530E+02 0.268E+02 0.651E+02 0.586E+02 -.273E+02 -.713E+02 -.563E+01 0.475E+00 0.617E+01 -.108E-03 0.216E-03 -.575E-04 0.530E+02 0.268E+02 -.651E+02 -.586E+02 -.273E+02 0.713E+02 0.563E+01 0.475E+00 -.617E+01 0.108E-03 0.216E-03 0.575E-04 0.530E+02 -.268E+02 -.651E+02 -.586E+02 0.273E+02 0.713E+02 0.563E+01 -.475E+00 -.617E+01 0.108E-03 -.216E-03 0.575E-04 -.530E+02 -.268E+02 0.651E+02 0.586E+02 0.273E+02 -.713E+02 -.563E+01 -.475E+00 0.617E+01 -.108E-03 -.216E-03 -.575E-04 -.306E+02 0.492E+02 -.237E+02 0.333E+02 -.531E+02 0.301E+02 -.266E+01 0.392E+01 -.640E+01 0.116E-04 -.930E-05 -.333E-03 0.306E+02 0.492E+02 0.237E+02 -.333E+02 -.531E+02 -.301E+02 0.266E+01 0.392E+01 0.640E+01 -.116E-04 -.931E-05 0.333E-03 0.306E+02 -.492E+02 0.237E+02 -.333E+02 0.531E+02 -.301E+02 0.266E+01 -.392E+01 0.640E+01 -.116E-04 0.930E-05 0.333E-03 -.306E+02 -.492E+02 -.237E+02 0.333E+02 0.531E+02 0.301E+02 -.266E+01 -.392E+01 -.640E+01 0.116E-04 0.931E-05 -.333E-03 -.285E+01 0.803E+02 -.264E+01 0.355E+01 -.880E+02 0.200E+01 -.733E+00 0.769E+01 0.632E+00 0.113E-03 -.685E-04 -.225E-04 0.285E+01 0.803E+02 0.264E+01 -.355E+01 -.880E+02 -.200E+01 0.733E+00 0.769E+01 -.632E+00 -.113E-03 -.685E-04 0.225E-04 0.285E+01 -.803E+02 0.264E+01 -.355E+01 0.880E+02 -.200E+01 0.733E+00 -.769E+01 -.632E+00 -.113E-03 0.685E-04 0.225E-04 -.285E+01 -.803E+02 -.264E+01 0.355E+01 0.880E+02 0.200E+01 -.733E+00 -.769E+01 0.632E+00 0.113E-03 0.685E-04 -.225E-04 0.463E+02 -.110E+02 0.213E+02 -.531E+02 0.128E+02 -.251E+02 0.677E+01 -.181E+01 0.380E+01 -.377E-04 0.111E-03 -.309E-04 -.463E+02 -.110E+02 -.213E+02 0.531E+02 0.128E+02 0.251E+02 -.677E+01 -.181E+01 -.380E+01 0.377E-04 0.111E-03 0.309E-04 -.463E+02 0.110E+02 -.213E+02 0.531E+02 -.128E+02 0.251E+02 -.677E+01 0.181E+01 -.380E+01 0.377E-04 -.111E-03 0.309E-04 0.463E+02 0.110E+02 0.213E+02 -.531E+02 -.128E+02 -.251E+02 0.677E+01 0.181E+01 0.380E+01 -.377E-04 -.111E-03 -.309E-04 -.594E+02 0.753E-06 0.156E+02 0.664E+02 0.169E-06 -.180E+02 -.708E+01 0.973E-12 0.246E+01 -.467E-03 -.839E-08 -.680E-04 0.594E+02 -.753E-06 -.156E+02 -.664E+02 -.169E-06 0.180E+02 0.708E+01 -.973E-12 -.246E+01 0.467E-03 0.839E-08 0.680E-04 0.135E+02 -.754E-07 -.801E+02 -.139E+02 -.120E-07 0.883E+02 0.434E+00 -.323E-11 -.814E+01 -.159E-03 -.415E-08 -.899E-04 -.135E+02 0.754E-07 0.801E+02 0.139E+02 0.120E-07 -.883E+02 -.434E+00 0.323E-11 0.814E+01 0.159E-03 0.415E-08 0.899E-04 ----------------------------------------------------------------------------------------------- -.158E-09 -.254E-09 0.273E-10 0.338E-13 0.501E-13 -.568E-13 0.284E-13 0.249E-13 0.711E-14 -.140E-10 0.155E-10 -.296E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43850 0.00000 3.87222 0.017060 -0.000000 -0.002635 5.53663 0.00000 5.47626 -0.017060 0.000000 0.002635 2.92735 0.00000 8.85338 -0.000340 0.000000 0.002580 16.04777 0.00000 0.49510 0.000340 -0.000000 -0.002580 23.00901 4.92549 7.78876 0.003307 0.003375 -0.002047 15.86542 4.92549 1.34151 -0.003307 0.003375 0.002047 5.91577 3.08273 1.45062 -0.003307 -0.003375 0.002047 13.05936 3.08273 7.89786 0.003307 -0.003375 -0.002047 9.48756 0.00000 4.67424 -0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.51274 4.00411 4.72880 -0.000000 0.000000 -0.000000 14.46239 4.00411 4.61969 -0.000000 0.000000 -0.000000 19.70439 4.01435 2.14500 -0.005446 -0.034731 0.006363 19.17004 4.01435 6.98527 0.005446 -0.034731 -0.006363 9.22039 3.99387 7.09438 0.005446 0.034731 -0.006363 9.75474 3.99387 2.25411 -0.005446 0.034731 0.006363 21.33635 5.26723 4.71106 -0.013535 -0.023041 0.010985 17.53808 5.26723 4.41922 0.013535 -0.023041 -0.010985 7.58843 2.74099 4.52832 0.013535 0.023041 -0.010985 11.38670 2.74099 4.82016 -0.013535 0.023041 0.010985 17.04489 2.74966 9.25778 -0.001069 0.003361 -0.015360 21.82954 2.74966 -0.12751 0.001069 0.003361 0.015360 11.87989 5.25857 -0.01840 0.001069 -0.003361 0.015360 7.09524 5.25857 9.36689 -0.001069 -0.003361 -0.015360 3.90752 0.00000 2.54300 0.008105 0.000000 0.007799 15.06761 0.00000 6.80548 -0.008105 -0.000000 -0.007799 2.23668 0.00000 5.75675 0.023216 0.000000 0.008112 16.73844 0.00000 3.59173 -0.023216 -0.000000 -0.008112 23.43388 6.21657 1.02798 -0.011594 -0.000056 -0.007112 15.44055 6.21657 8.10229 0.011594 -0.000056 0.007112 5.49090 1.79165 8.21140 0.011594 0.000056 0.007112 13.48423 1.79165 1.13709 -0.011594 0.000056 -0.007112 20.44284 3.86358 8.56994 0.007065 -0.001169 -0.005816 18.43160 3.86358 0.56033 -0.007065 -0.001169 0.005816 8.48194 4.14465 0.66944 -0.007065 0.001169 0.005816 10.49318 4.14465 8.67905 0.007065 0.001169 -0.005816 20.92994 4.15858 3.81966 0.010682 0.008099 0.000022 17.94449 4.15858 5.31061 -0.010682 0.008099 -0.000022 7.99484 3.84965 5.41972 -0.010682 -0.008099 -0.000022 10.98028 3.84965 3.92877 0.010682 -0.008099 0.000022 20.75142 5.08210 6.05390 0.023299 0.015842 -0.007889 18.12301 5.08210 3.07637 -0.023299 0.015842 0.007889 8.17336 2.92612 3.18547 -0.023299 -0.015842 0.007889 10.80177 2.92612 6.16301 0.023299 -0.015842 -0.007889 20.89270 6.57971 4.11985 0.004306 -0.002106 0.002652 17.98173 6.57971 5.01042 -0.004306 -0.002106 -0.002652 8.03208 1.42851 5.11953 -0.004306 0.002106 -0.002652 10.94305 1.42851 4.22896 0.004306 0.002106 0.002652 20.38345 1.45107 8.86262 0.007331 -0.000416 -0.003644 18.49098 1.45107 0.26765 -0.007331 -0.000416 0.003644 8.54133 6.55715 0.37676 -0.007331 0.000416 0.003644 10.43380 6.55715 8.97173 0.007331 0.000416 -0.003644 21.29393 2.95173 1.25058 0.010590 -0.003413 -0.020981 17.58050 2.95173 7.87969 -0.010590 -0.003413 0.020981 7.63085 5.05650 7.98880 -0.010590 0.003413 0.020981 11.34428 5.05650 1.35969 0.010590 0.003413 -0.020981 22.82366 5.33866 4.81703 -0.034563 0.007282 0.005625 16.05077 5.33866 4.31325 0.034563 0.007282 -0.005625 6.10111 2.66957 4.42235 0.034563 -0.007282 -0.005625 12.87401 2.66957 4.92613 -0.034563 -0.007282 0.005625 3.40066 2.68885 0.10864 -0.036610 0.004508 -0.003704 15.57447 2.68885 9.23984 0.036610 0.004508 0.003704 25.52412 5.31937 9.13074 0.036610 -0.004508 0.003704 13.35031 5.31937 -0.00046 -0.036610 -0.004508 -0.003704 0.75639 0.00000 1.93358 0.006078 -0.000000 -0.067355 18.21873 0.00000 7.41490 -0.006078 0.000000 0.067355 10.01612 0.00000 6.63467 -0.004130 -0.000000 -0.001195 8.95901 0.00000 2.71381 0.004130 0.000000 0.001195 3.64287 2.72954 6.10513 -0.012565 0.011876 -0.007708 15.33226 2.72954 3.24336 0.012565 0.011876 0.007708 25.28191 5.27869 3.13425 0.012565 -0.011876 0.007708 13.59252 5.27869 5.99602 -0.012565 -0.011876 -0.007708 20.43281 5.83354 1.48120 0.001667 0.007729 -0.011922 18.44163 5.83354 7.64907 -0.001667 0.007729 0.011922 8.49197 2.17469 7.75818 -0.001667 -0.007729 0.011922 10.48315 2.17469 1.59031 0.001667 -0.007729 -0.011922 19.82163 2.18581 6.21368 0.009657 0.053935 -0.012351 19.05280 2.18581 2.91659 -0.009657 0.053935 0.012351 9.10315 5.82241 3.02570 -0.009657 -0.053935 0.012351 9.87198 5.82241 6.32279 0.009657 -0.053935 -0.012351 3.60941 3.00003 3.18308 0.004834 0.015600 0.006591 15.36572 3.00003 6.16541 -0.004834 0.015600 -0.006591 25.31537 5.00820 6.05630 -0.004834 -0.015600 -0.006591 13.55906 5.00820 3.07397 0.004834 -0.015600 0.006591 12.28474 0.00000 7.92215 -0.014606 -0.000000 -0.017905 6.69039 0.00000 1.42634 0.014606 0.000000 0.017905 1.72467 0.00000 2.10536 0.011372 0.000000 0.001025 17.25046 0.00000 7.24313 -0.011372 -0.000000 -0.001025 0.32926 0.00000 2.80461 -0.048886 0.000000 0.069206 18.64587 0.00000 6.54388 0.048886 -0.000000 -0.069206 10.92998 0.00000 7.03855 0.032421 -0.000000 -0.016904 8.04515 0.00000 2.30994 -0.032421 0.000000 0.016904 9.42071 0.00000 7.40176 -0.031178 0.000000 0.014962 9.55442 0.00000 1.94673 0.031178 -0.000000 -0.014962 4.25727 2.43237 6.84366 0.002887 -0.011677 0.004962 14.71785 2.43237 2.50483 -0.002887 -0.011677 -0.004962 24.66751 5.57586 2.39572 -0.002887 0.011677 -0.004962 14.20693 5.57586 6.73455 0.002887 0.011677 0.004962 3.10984 1.92693 5.86801 0.009330 -0.004944 0.012017 15.86529 1.92693 3.48047 -0.009330 -0.004944 -0.012017 25.81494 6.08129 3.37137 -0.009330 0.004944 -0.012017 13.05949 6.08129 5.75891 0.009330 0.004944 0.012017 21.31990 5.78955 1.04724 0.008537 -0.003954 -0.008052 17.55453 5.78955 8.08303 -0.008537 -0.003954 0.008052 7.60488 2.21867 8.19214 -0.008537 0.003954 0.008052 11.37025 2.21867 1.15635 0.008537 0.003954 -0.008052 20.62350 6.27373 2.34534 -0.009011 0.009975 0.011905 18.25093 6.27373 6.78494 0.009011 0.009975 -0.011905 8.30128 1.73450 6.89404 0.009011 -0.009975 -0.011905 10.67385 1.73450 2.45444 -0.009011 -0.009975 0.011905 20.49568 2.12679 5.51082 -0.024544 -0.000112 0.027226 18.37875 2.12679 3.61946 0.024544 -0.000112 -0.027226 8.42910 5.88144 3.72856 0.024544 0.000112 -0.027226 10.54603 5.88144 5.61992 -0.024544 0.000112 0.027226 20.17487 1.69760 6.99533 0.022859 -0.022673 -0.016461 18.69956 1.69760 2.13495 -0.022859 -0.022673 0.016461 8.74991 6.31063 2.24405 -0.022859 0.022673 0.016461 10.22521 6.31063 7.10443 0.022859 0.022673 -0.016461 3.69427 2.01855 3.09668 -0.003822 -0.019317 0.001078 15.28086 2.01855 6.25181 0.003822 -0.019317 -0.001078 25.23051 5.98968 6.14270 0.003822 0.019317 -0.001078 13.64392 5.98968 2.98757 -0.003822 0.019317 0.001078 22.66820 3.21165 2.49215 0.006172 -0.004285 0.006554 16.20623 3.21165 6.63812 -0.006172 -0.004285 -0.006554 6.25658 4.79657 6.74723 -0.006172 0.004285 -0.006554 12.71855 4.79657 2.60126 0.006172 0.004285 0.006554 13.23156 0.00000 7.62438 0.007389 0.000000 0.003144 5.74357 0.00000 1.72410 -0.007389 -0.000000 -0.003144 12.25975 0.00000 8.90253 0.014606 0.000000 0.004695 6.71538 0.00000 0.44595 -0.014606 -0.000000 -0.004695 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7324470934 eV energy without entropy= -689.7324470934 energy(sigma->0) = -689.73244709 d Force = 0.4376338E-03[ 0.400E-03, 0.475E-03] d Energy = 0.4886415E-03-0.510E-04 d Force =-0.6606666E+00[-0.661E+00,-0.661E+00] d Ewald =-0.7686082E+00 0.108E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000489 1 .order -0.000467 -0.000507 -0.000427 (g-gl).g = 0.641E-02 g.g = 0.561E-02 gl.gl = 0.349E-02 g(Force) = 0.551E-02 g(Stress)= 0.999E-04 ortho = 0.870E-04 gamma = 1.83328 trial = 0.08794 opt step = 0.35176 (harmonic = 0.55789) maximal distance =0.00514277 next E = -689.733568 (d E = -0.00161) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2776086E-03 (-0.8215538E-01) number of electron 560.0000013 magnetization augmentation part 35.0930740 magnetization free energy = -0.677345790296E+03 energy without entropy= -0.677345790296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1564408E-02 (-0.1824059E-02) number of electron 560.0000013 magnetization augmentation part 35.0919820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8767 0.8767 free energy = -0.677347354704E+03 energy without entropy= -0.677347354704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1237126E-03 (-0.3125506E-04) number of electron 560.0000013 magnetization augmentation part 35.0921502 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4963 1.0290 1.9636 free energy = -0.677347230992E+03 energy without entropy= -0.677347230992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4708256E-04 (-0.3252936E-04) number of electron 560.0000013 magnetization augmentation part 35.0925564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 2.1762 1.0181 0.9181 free energy = -0.677347183909E+03 energy without entropy= -0.677347183909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1546068E-06 (-0.5244873E-05) number of electron 560.0000013 magnetization augmentation part 35.0925564 magnetization free energy = -0.677347184064E+03 energy without entropy= -0.677347184064E+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 -35.4946 2 -35.4946 3 -35.1247 4 -35.1247 5 -35.0403 6 -35.0403 7 -35.0403 8 -35.0403 9 -39.1093 10 -39.1641 11 -39.0314 12 -39.0314 13 -39.0352 14 -39.0352 15 -39.0352 16 -39.0352 17 -95.1307 18 -95.1307 19 -95.1307 20 -95.1307 21 -94.8515 22 -94.8515 23 -94.8515 24 -94.8515 25 -93.8591 26 -93.8591 27 -93.3213 28 -93.3213 29 -93.2268 30 -93.2268 31 -93.2268 32 -93.2268 33 -74.4163 34 -74.4163 35 -74.4163 36 -74.4163 37 -74.6211 38 -74.6212 39 -74.6211 40 -74.6212 41 -74.6151 42 -74.6151 43 -74.6151 44 -74.6151 45 -74.8124 46 -74.8124 47 -74.8124 48 -74.8124 49 -74.5875 50 -74.5875 51 -74.5875 52 -74.5875 53 -74.5072 54 -74.5072 55 -74.5072 56 -74.5072 57 -74.7077 58 -74.7077 59 -74.7077 60 -74.7077 61 -74.1816 62 -74.1816 63 -74.1816 64 -74.1816 65 -75.1752 66 -75.1752 67 -74.8657 68 -74.8657 69 -75.0850 70 -75.0850 71 -75.0850 72 -75.0850 73 -74.8613 74 -74.8613 75 -74.8613 76 -74.8613 77 -75.2858 78 -75.2858 79 -75.2858 80 -75.2858 81 -75.1126 82 -75.1126 83 -75.1126 84 -75.1126 85 -75.0562 86 -75.0562 87 -38.7031 88 -38.7031 89 -39.0831 90 -39.0831 91 -38.0194 92 -38.0194 93 -38.9521 94 -38.9521 95 -38.2419 96 -38.2419 97 -38.2419 98 -38.2419 99 -38.5523 100 -38.5523 101 -38.5523 102 -38.5523 103 -38.2690 104 -38.2690 105 -38.2690 106 -38.2690 107 -38.4972 108 -38.4972 109 -38.4972 110 -38.4972 111 -39.0382 112 -39.0382 113 -39.0382 114 -39.0382 115 -38.7420 116 -38.7421 117 -38.7420 118 -38.7421 119 -38.6123 120 -38.6123 121 -38.6123 122 -38.6123 123 -38.4566 124 -38.4566 125 -38.4566 126 -38.4566 127 -38.5648 128 -38.5648 129 -38.7311 130 -38.7311 E-fermi : -0.2292 XC(G=0): -8.5476 alpha+bet : -7.7359 Fermi energy: -0.2291601897 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2119 2.00000 2 -28.2119 2.00000 3 -27.8594 2.00000 4 -27.8593 2.00000 5 -27.7703 2.00000 6 -27.7703 2.00000 7 -27.7641 2.00000 8 -27.7640 2.00000 9 -23.5585 2.00000 10 -23.5495 2.00000 11 -23.4934 2.00000 12 -23.4904 2.00000 13 -23.2542 2.00000 14 -23.2486 2.00000 15 -23.1939 2.00000 16 -23.1894 2.00000 17 -20.0608 2.00000 18 -20.0349 2.00000 19 -19.9927 2.00000 20 -19.9694 2.00000 21 -19.9265 2.00000 22 -19.9043 2.00000 23 -19.8861 2.00000 24 -19.8824 2.00000 25 -19.8203 2.00000 26 -19.8016 2.00000 27 -19.7896 2.00000 28 -19.7895 2.00000 29 -19.6997 2.00000 30 -19.6947 2.00000 31 -19.6858 2.00000 32 -19.6822 2.00000 33 -19.6740 2.00000 34 -19.6524 2.00000 35 -19.6438 2.00000 36 -19.6361 2.00000 37 -19.4152 2.00000 38 -19.3725 2.00000 39 -19.3681 2.00000 40 -19.3582 2.00000 41 -19.3224 2.00000 42 -19.3208 2.00000 43 -19.3008 2.00000 44 -19.2971 2.00000 45 -19.2774 2.00000 46 -19.2769 2.00000 47 -19.2248 2.00000 48 -19.2192 2.00000 49 -19.1990 2.00000 50 -19.1564 2.00000 51 -19.0990 2.00000 52 -19.0776 2.00000 53 -19.0727 2.00000 54 -19.0634 2.00000 55 -19.0160 2.00000 56 -19.0146 2.00000 57 -19.0131 2.00000 58 -18.9999 2.00000 59 -18.9641 2.00000 60 -18.9412 2.00000 61 -18.9059 2.00000 62 -18.8792 2.00000 63 -13.5155 2.00000 64 -13.5141 2.00000 65 -12.9814 2.00000 66 -12.9760 2.00000 67 -12.9026 2.00000 68 -12.9002 2.00000 69 -12.8455 2.00000 70 -12.8424 2.00000 71 -11.7151 2.00000 72 -11.7151 2.00000 73 -11.7130 2.00000 74 -11.7112 2.00000 75 -11.6863 2.00000 76 -11.6862 2.00000 77 -11.3930 2.00000 78 -11.3885 2.00000 79 -11.3655 2.00000 80 -11.3607 2.00000 81 -11.3606 2.00000 82 -11.3566 2.00000 83 -11.3413 2.00000 84 -11.3385 2.00000 85 -11.3140 2.00000 86 -11.3109 2.00000 87 -11.2859 2.00000 88 -11.2817 2.00000 89 -11.2594 2.00000 90 -11.2560 2.00000 91 -11.2548 2.00000 92 -11.2545 2.00000 93 -11.2440 2.00000 94 -11.2421 2.00000 95 -9.6012 2.00000 96 -9.4306 2.00000 97 -9.3959 2.00000 98 -9.2409 2.00000 99 -9.2273 2.00000 100 -9.0034 2.00000 101 -8.9938 2.00000 102 -8.8437 2.00000 103 -8.1134 2.00000 104 -7.9832 2.00000 105 -7.9037 2.00000 106 -7.8521 2.00000 107 -7.8335 2.00000 108 -7.8202 2.00000 109 -7.7736 2.00000 110 -7.7472 2.00000 111 -7.7412 2.00000 112 -7.6404 2.00000 113 -7.6373 2.00000 114 -7.6128 2.00000 115 -7.5799 2.00000 116 -7.5621 2.00000 117 -7.5401 2.00000 118 -7.5042 2.00000 119 -7.4711 2.00000 120 -7.4608 2.00000 121 -7.4085 2.00000 122 -7.3260 2.00000 123 -7.3223 2.00000 124 -7.2053 2.00000 125 -7.1302 2.00000 126 -7.1218 2.00000 127 -7.0941 2.00000 128 -7.0174 2.00000 129 -6.9176 2.00000 130 -6.8798 2.00000 131 -6.7814 2.00000 132 -6.7700 2.00000 133 -6.7416 2.00000 134 -6.7236 2.00000 135 -6.6799 2.00000 136 -6.6373 2.00000 137 -6.5235 2.00000 138 -6.5168 2.00000 139 -6.5124 2.00000 140 -6.3898 2.00000 141 -6.3738 2.00000 142 -6.3639 2.00000 143 -6.2413 2.00000 144 -6.2335 2.00000 145 -6.0875 2.00000 146 -6.0847 2.00000 147 -5.8980 2.00000 148 -5.8586 2.00000 149 -5.4922 2.00000 150 -5.4544 2.00000 151 -5.3240 2.00000 152 -5.3048 2.00000 153 -5.0856 2.00000 154 -5.0299 2.00000 155 -5.0220 2.00000 156 -4.9676 2.00000 157 -4.9600 2.00000 158 -4.8035 2.00000 159 -4.6813 2.00000 160 -4.6700 2.00000 161 -4.6659 2.00000 162 -4.5881 2.00000 163 -4.5419 2.00000 164 -4.5018 2.00000 165 -4.4894 2.00000 166 -4.4483 2.00000 167 -4.3051 2.00000 168 -4.2920 2.00000 169 -3.9356 2.00000 170 -3.8561 2.00000 171 -3.8310 2.00000 172 -3.7907 2.00000 173 -3.7579 2.00000 174 -3.7333 2.00000 175 -3.6555 2.00000 176 -3.6191 2.00000 177 -3.6123 2.00000 178 -3.5802 2.00000 179 -3.5427 2.00000 180 -3.4905 2.00000 181 -3.4019 2.00000 182 -3.3951 2.00000 183 -3.3933 2.00000 184 -3.3756 2.00000 185 -3.3344 2.00000 186 -3.3187 2.00000 187 -3.2966 2.00000 188 -3.2572 2.00000 189 -3.2565 2.00000 190 -3.2352 2.00000 191 -3.1774 2.00000 192 -3.1272 2.00000 193 -3.1104 2.00000 194 -3.0855 2.00000 195 -3.0523 2.00000 196 -2.9801 2.00000 197 -2.9722 2.00000 198 -2.9589 2.00000 199 -2.9446 2.00000 200 -2.8921 2.00000 201 -2.8744 2.00000 202 -2.8074 2.00000 203 -2.7366 2.00000 204 -2.7292 2.00000 205 -2.7170 2.00000 206 -2.6888 2.00000 207 -2.6707 2.00000 208 -2.6551 2.00000 209 -2.5443 2.00000 210 -2.5278 2.00000 211 -2.4294 2.00000 212 -2.3977 2.00000 213 -2.3909 2.00000 214 -2.3821 2.00000 215 -2.3163 2.00000 216 -2.3088 2.00000 217 -2.2991 2.00000 218 -2.2472 2.00000 219 -2.2104 2.00000 220 -2.1486 2.00000 221 -2.0851 2.00000 222 -2.0838 2.00000 223 -2.0646 2.00000 224 -1.9267 2.00000 225 -1.9241 2.00000 226 -1.9181 2.00000 227 -1.9043 2.00000 228 -1.8779 2.00000 229 -1.6809 2.00000 230 -1.6770 2.00000 231 -1.6676 2.00000 232 -1.6554 2.00000 233 -1.6203 2.00000 234 -1.6150 2.00000 235 -1.5404 2.00000 236 -1.5102 2.00000 237 -1.4275 2.00000 238 -1.4255 2.00000 239 -1.4095 2.00000 240 -1.3495 2.00000 241 -1.3177 2.00000 242 -1.3092 2.00000 243 -1.3085 2.00000 244 -1.3034 2.00000 245 -1.2685 2.00000 246 -1.2264 2.00000 247 -1.2197 2.00000 248 -1.1978 2.00000 249 -1.1920 2.00000 250 -1.1718 2.00000 251 -1.1413 2.00000 252 -1.1082 2.00000 253 -1.1067 2.00000 254 -1.0780 2.00000 255 -1.0756 2.00000 256 -1.0606 2.00000 257 -1.0428 2.00000 258 -1.0290 2.00000 259 -1.0176 2.00000 260 -1.0073 2.00000 261 -0.9882 2.00000 262 -0.9852 2.00000 263 -0.9810 2.00000 264 -0.9775 2.00000 265 -0.9654 2.00000 266 -0.9525 2.00000 267 -0.9007 2.00000 268 -0.8932 2.00000 269 -0.8690 2.00000 270 -0.8506 2.00000 271 -0.8086 2.00000 272 -0.8072 2.00000 273 -0.8007 2.00000 274 -0.7668 2.00000 275 -0.7023 2.00000 276 -0.7003 2.00000 277 -0.6985 2.00000 278 -0.6945 2.00000 279 -0.4949 2.00000 280 -0.4846 2.00000 281 4.4793 0.00000 282 5.6175 0.00000 283 5.7951 0.00000 284 6.1119 0.00000 285 6.2203 0.00000 286 6.3806 0.00000 287 6.4517 0.00000 288 6.5008 0.00000 289 6.6453 0.00000 290 6.7541 0.00000 291 6.8400 0.00000 292 6.9332 0.00000 293 6.9853 0.00000 294 7.0233 0.00000 295 7.1605 0.00000 296 7.1791 0.00000 297 7.1807 0.00000 298 7.2685 0.00000 299 7.3920 0.00000 300 7.4821 0.00000 301 7.5042 0.00000 302 7.5181 0.00000 303 7.5848 0.00000 304 7.5873 0.00000 305 7.6030 0.00000 306 7.6133 0.00000 307 7.6360 0.00000 308 7.7402 0.00000 309 7.7597 0.00000 310 7.8002 0.00000 311 7.8215 0.00000 312 7.8381 0.00000 313 7.8722 0.00000 314 7.9528 0.00000 315 7.9589 0.00000 316 7.9612 0.00000 317 7.9987 0.00000 318 8.0010 0.00000 319 8.0338 0.00000 320 8.0683 0.00000 321 8.0844 0.00000 322 8.1143 0.00000 323 8.1449 0.00000 324 8.2272 0.00000 325 8.2611 0.00000 326 8.2664 0.00000 327 8.2786 0.00000 328 8.3120 0.00000 329 8.3780 0.00000 330 8.4195 0.00000 331 8.4601 0.00000 332 8.5027 0.00000 333 8.5206 0.00000 334 8.5231 0.00000 335 8.5320 0.00000 336 8.5698 0.00000 337 8.6072 0.00000 338 8.6144 0.00000 339 8.7069 0.00000 340 8.7211 0.00000 341 8.7502 0.00000 342 8.7630 0.00000 343 8.7852 0.00000 344 8.8027 0.00000 345 8.8039 0.00000 346 8.8638 0.00000 347 8.8996 0.00000 348 8.9470 0.00000 349 8.9529 0.00000 350 9.0412 0.00000 351 9.0413 0.00000 352 9.0575 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2119 2.00000 2 -28.2119 2.00000 3 -27.8594 2.00000 4 -27.8594 2.00000 5 -27.7703 2.00000 6 -27.7703 2.00000 7 -27.7641 2.00000 8 -27.7641 2.00000 9 -23.5578 2.00000 10 -23.5503 2.00000 11 -23.4942 2.00000 12 -23.4896 2.00000 13 -23.2547 2.00000 14 -23.2482 2.00000 15 -23.1935 2.00000 16 -23.1899 2.00000 17 -20.0606 2.00000 18 -20.0343 2.00000 19 -19.9930 2.00000 20 -19.9713 2.00000 21 -19.9242 2.00000 22 -19.9022 2.00000 23 -19.8864 2.00000 24 -19.8842 2.00000 25 -19.8210 2.00000 26 -19.8020 2.00000 27 -19.7903 2.00000 28 -19.7895 2.00000 29 -19.6982 2.00000 30 -19.6961 2.00000 31 -19.6891 2.00000 32 -19.6790 2.00000 33 -19.6724 2.00000 34 -19.6548 2.00000 35 -19.6399 2.00000 36 -19.6383 2.00000 37 -19.4130 2.00000 38 -19.3744 2.00000 39 -19.3682 2.00000 40 -19.3597 2.00000 41 -19.3266 2.00000 42 -19.3170 2.00000 43 -19.2998 2.00000 44 -19.2985 2.00000 45 -19.2777 2.00000 46 -19.2744 2.00000 47 -19.2315 2.00000 48 -19.2153 2.00000 49 -19.1912 2.00000 50 -19.1619 2.00000 51 -19.0980 2.00000 52 -19.0778 2.00000 53 -19.0726 2.00000 54 -19.0643 2.00000 55 -19.0159 2.00000 56 -19.0149 2.00000 57 -19.0133 2.00000 58 -18.9991 2.00000 59 -18.9642 2.00000 60 -18.9411 2.00000 61 -18.9059 2.00000 62 -18.8795 2.00000 63 -13.5148 2.00000 64 -13.5148 2.00000 65 -12.9791 2.00000 66 -12.9785 2.00000 67 -12.9016 2.00000 68 -12.9012 2.00000 69 -12.8440 2.00000 70 -12.8436 2.00000 71 -11.7154 2.00000 72 -11.7150 2.00000 73 -11.7124 2.00000 74 -11.7117 2.00000 75 -11.6863 2.00000 76 -11.6862 2.00000 77 -11.3911 2.00000 78 -11.3910 2.00000 79 -11.3656 2.00000 80 -11.3654 2.00000 81 -11.3552 2.00000 82 -11.3552 2.00000 83 -11.3412 2.00000 84 -11.3409 2.00000 85 -11.3123 2.00000 86 -11.3122 2.00000 87 -11.2837 2.00000 88 -11.2836 2.00000 89 -11.2581 2.00000 90 -11.2577 2.00000 91 -11.2548 2.00000 92 -11.2546 2.00000 93 -11.2429 2.00000 94 -11.2429 2.00000 95 -9.5894 2.00000 96 -9.4621 2.00000 97 -9.3811 2.00000 98 -9.2625 2.00000 99 -9.1761 2.00000 100 -9.0565 2.00000 101 -8.9609 2.00000 102 -8.8501 2.00000 103 -8.1043 2.00000 104 -7.9849 2.00000 105 -7.9408 2.00000 106 -7.8347 2.00000 107 -7.8250 2.00000 108 -7.8134 2.00000 109 -7.7676 2.00000 110 -7.7674 2.00000 111 -7.7003 2.00000 112 -7.6999 2.00000 113 -7.5894 2.00000 114 -7.5890 2.00000 115 -7.5786 2.00000 116 -7.5744 2.00000 117 -7.5348 2.00000 118 -7.5303 2.00000 119 -7.4696 2.00000 120 -7.4606 2.00000 121 -7.3958 2.00000 122 -7.3422 2.00000 123 -7.2845 2.00000 124 -7.2197 2.00000 125 -7.1550 2.00000 126 -7.1242 2.00000 127 -7.0982 2.00000 128 -7.0856 2.00000 129 -6.8606 2.00000 130 -6.8522 2.00000 131 -6.8120 2.00000 132 -6.7709 2.00000 133 -6.7320 2.00000 134 -6.6850 2.00000 135 -6.6813 2.00000 136 -6.6364 2.00000 137 -6.5659 2.00000 138 -6.5288 2.00000 139 -6.4903 2.00000 140 -6.3916 2.00000 141 -6.3761 2.00000 142 -6.3634 2.00000 143 -6.2373 2.00000 144 -6.2351 2.00000 145 -6.0940 2.00000 146 -6.0762 2.00000 147 -5.8900 2.00000 148 -5.8670 2.00000 149 -5.4801 2.00000 150 -5.4619 2.00000 151 -5.3443 2.00000 152 -5.3012 2.00000 153 -5.0625 2.00000 154 -5.0485 2.00000 155 -5.0200 2.00000 156 -4.9727 2.00000 157 -4.8907 2.00000 158 -4.8627 2.00000 159 -4.6904 2.00000 160 -4.6801 2.00000 161 -4.6050 2.00000 162 -4.5850 2.00000 163 -4.5402 2.00000 164 -4.5327 2.00000 165 -4.4816 2.00000 166 -4.4706 2.00000 167 -4.3129 2.00000 168 -4.2888 2.00000 169 -3.9461 2.00000 170 -3.8706 2.00000 171 -3.8101 2.00000 172 -3.7881 2.00000 173 -3.7535 2.00000 174 -3.7272 2.00000 175 -3.6747 2.00000 176 -3.6534 2.00000 177 -3.5832 2.00000 178 -3.5746 2.00000 179 -3.5433 2.00000 180 -3.5128 2.00000 181 -3.4000 2.00000 182 -3.3953 2.00000 183 -3.3762 2.00000 184 -3.3597 2.00000 185 -3.3171 2.00000 186 -3.3147 2.00000 187 -3.2971 2.00000 188 -3.2891 2.00000 189 -3.2504 2.00000 190 -3.2281 2.00000 191 -3.1857 2.00000 192 -3.1085 2.00000 193 -3.1017 2.00000 194 -3.0735 2.00000 195 -3.0518 2.00000 196 -3.0204 2.00000 197 -3.0124 2.00000 198 -2.9666 2.00000 199 -2.9229 2.00000 200 -2.8689 2.00000 201 -2.8398 2.00000 202 -2.8261 2.00000 203 -2.7251 2.00000 204 -2.7241 2.00000 205 -2.7065 2.00000 206 -2.6942 2.00000 207 -2.6741 2.00000 208 -2.6595 2.00000 209 -2.5543 2.00000 210 -2.5211 2.00000 211 -2.4213 2.00000 212 -2.4188 2.00000 213 -2.3680 2.00000 214 -2.3609 2.00000 215 -2.3193 2.00000 216 -2.3130 2.00000 217 -2.3036 2.00000 218 -2.2714 2.00000 219 -2.2335 2.00000 220 -2.1243 2.00000 221 -2.1023 2.00000 222 -2.0718 2.00000 223 -2.0509 2.00000 224 -1.9335 2.00000 225 -1.9293 2.00000 226 -1.9219 2.00000 227 -1.8999 2.00000 228 -1.8888 2.00000 229 -1.6797 2.00000 230 -1.6772 2.00000 231 -1.6553 2.00000 232 -1.6458 2.00000 233 -1.6359 2.00000 234 -1.5861 2.00000 235 -1.5311 2.00000 236 -1.5296 2.00000 237 -1.4429 2.00000 238 -1.4288 2.00000 239 -1.4041 2.00000 240 -1.3406 2.00000 241 -1.3400 2.00000 242 -1.3157 2.00000 243 -1.2912 2.00000 244 -1.2869 2.00000 245 -1.2607 2.00000 246 -1.2384 2.00000 247 -1.2236 2.00000 248 -1.2190 2.00000 249 -1.1832 2.00000 250 -1.1530 2.00000 251 -1.1497 2.00000 252 -1.1138 2.00000 253 -1.1102 2.00000 254 -1.1086 2.00000 255 -1.0675 2.00000 256 -1.0656 2.00000 257 -1.0553 2.00000 258 -1.0218 2.00000 259 -1.0102 2.00000 260 -0.9990 2.00000 261 -0.9923 2.00000 262 -0.9777 2.00000 263 -0.9672 2.00000 264 -0.9645 2.00000 265 -0.9413 2.00000 266 -0.9261 2.00000 267 -0.9190 2.00000 268 -0.9059 2.00000 269 -0.8786 2.00000 270 -0.8614 2.00000 271 -0.8408 2.00000 272 -0.8075 2.00000 273 -0.8058 2.00000 274 -0.7619 2.00000 275 -0.7129 2.00000 276 -0.7084 2.00000 277 -0.6957 2.00000 278 -0.6521 2.00000 279 -0.5037 2.00000 280 -0.4931 2.00000 281 4.8378 0.00000 282 4.9849 0.00000 283 5.9068 0.00000 284 5.9853 0.00000 285 6.2591 0.00000 286 6.4483 0.00000 287 6.4589 0.00000 288 6.5487 0.00000 289 6.7016 0.00000 290 6.8132 0.00000 291 6.9463 0.00000 292 7.0211 0.00000 293 7.0750 0.00000 294 7.0855 0.00000 295 7.0987 0.00000 296 7.2133 0.00000 297 7.2344 0.00000 298 7.3473 0.00000 299 7.3670 0.00000 300 7.3673 0.00000 301 7.4374 0.00000 302 7.4507 0.00000 303 7.5425 0.00000 304 7.5963 0.00000 305 7.6147 0.00000 306 7.6608 0.00000 307 7.6945 0.00000 308 7.7075 0.00000 309 7.7145 0.00000 310 7.7681 0.00000 311 7.7828 0.00000 312 7.8171 0.00000 313 7.8520 0.00000 314 7.8677 0.00000 315 7.9002 0.00000 316 7.9441 0.00000 317 7.9642 0.00000 318 8.0119 0.00000 319 8.0416 0.00000 320 8.0681 0.00000 321 8.1082 0.00000 322 8.1604 0.00000 323 8.1609 0.00000 324 8.2152 0.00000 325 8.2654 0.00000 326 8.2740 0.00000 327 8.3009 0.00000 328 8.3111 0.00000 329 8.3717 0.00000 330 8.3836 0.00000 331 8.3844 0.00000 332 8.4459 0.00000 333 8.4765 0.00000 334 8.5153 0.00000 335 8.5648 0.00000 336 8.5999 0.00000 337 8.6009 0.00000 338 8.6462 0.00000 339 8.6937 0.00000 340 8.7463 0.00000 341 8.7625 0.00000 342 8.7631 0.00000 343 8.7848 0.00000 344 8.8073 0.00000 345 8.8214 0.00000 346 8.8590 0.00000 347 8.9295 0.00000 348 8.9735 0.00000 349 8.9761 0.00000 350 9.0061 0.00000 351 9.0262 0.00000 352 9.0548 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2119 2.00000 2 -28.2119 2.00000 3 -27.8594 2.00000 4 -27.8593 2.00000 5 -27.7703 2.00000 6 -27.7703 2.00000 7 -27.7641 2.00000 8 -27.7640 2.00000 9 -23.5570 2.00000 10 -23.5510 2.00000 11 -23.4950 2.00000 12 -23.4888 2.00000 13 -23.2551 2.00000 14 -23.2478 2.00000 15 -23.1930 2.00000 16 -23.1903 2.00000 17 -20.0610 2.00000 18 -20.0346 2.00000 19 -19.9925 2.00000 20 -19.9695 2.00000 21 -19.9223 2.00000 22 -19.9040 2.00000 23 -19.8868 2.00000 24 -19.8859 2.00000 25 -19.8220 2.00000 26 -19.8002 2.00000 27 -19.7928 2.00000 28 -19.7882 2.00000 29 -19.6973 2.00000 30 -19.6953 2.00000 31 -19.6926 2.00000 32 -19.6743 2.00000 33 -19.6730 2.00000 34 -19.6574 2.00000 35 -19.6398 2.00000 36 -19.6372 2.00000 37 -19.4106 2.00000 38 -19.3761 2.00000 39 -19.3684 2.00000 40 -19.3609 2.00000 41 -19.3312 2.00000 42 -19.3137 2.00000 43 -19.3010 2.00000 44 -19.2964 2.00000 45 -19.2781 2.00000 46 -19.2729 2.00000 47 -19.2375 2.00000 48 -19.2073 2.00000 49 -19.1869 2.00000 50 -19.1682 2.00000 51 -19.0990 2.00000 52 -19.0775 2.00000 53 -19.0724 2.00000 54 -19.0640 2.00000 55 -19.0158 2.00000 56 -19.0155 2.00000 57 -19.0135 2.00000 58 -18.9983 2.00000 59 -18.9643 2.00000 60 -18.9409 2.00000 61 -18.9058 2.00000 62 -18.8797 2.00000 63 -13.5154 2.00000 64 -13.5142 2.00000 65 -12.9811 2.00000 66 -12.9765 2.00000 67 -12.9020 2.00000 68 -12.9005 2.00000 69 -12.8458 2.00000 70 -12.8419 2.00000 71 -11.7156 2.00000 72 -11.7148 2.00000 73 -11.7123 2.00000 74 -11.7118 2.00000 75 -11.6864 2.00000 76 -11.6861 2.00000 77 -11.3928 2.00000 78 -11.3888 2.00000 79 -11.3652 2.00000 80 -11.3614 2.00000 81 -11.3611 2.00000 82 -11.3561 2.00000 83 -11.3421 2.00000 84 -11.3379 2.00000 85 -11.3137 2.00000 86 -11.3117 2.00000 87 -11.2861 2.00000 88 -11.2814 2.00000 89 -11.2598 2.00000 90 -11.2555 2.00000 91 -11.2554 2.00000 92 -11.2540 2.00000 93 -11.2440 2.00000 94 -11.2421 2.00000 95 -9.6009 2.00000 96 -9.4250 2.00000 97 -9.3874 2.00000 98 -9.2417 2.00000 99 -9.2164 2.00000 100 -9.0379 2.00000 101 -9.0252 2.00000 102 -8.7986 2.00000 103 -8.1062 2.00000 104 -7.9911 2.00000 105 -7.9198 2.00000 106 -7.8667 2.00000 107 -7.8253 2.00000 108 -7.8126 2.00000 109 -7.7705 2.00000 110 -7.7674 2.00000 111 -7.7368 2.00000 112 -7.6173 2.00000 113 -7.6050 2.00000 114 -7.6015 2.00000 115 -7.5881 2.00000 116 -7.5656 2.00000 117 -7.5329 2.00000 118 -7.5142 2.00000 119 -7.4674 2.00000 120 -7.4441 2.00000 121 -7.3923 2.00000 122 -7.3717 2.00000 123 -7.3291 2.00000 124 -7.2247 2.00000 125 -7.1202 2.00000 126 -7.1181 2.00000 127 -7.1001 2.00000 128 -7.0332 2.00000 129 -6.9506 2.00000 130 -6.8883 2.00000 131 -6.7463 2.00000 132 -6.7454 2.00000 133 -6.7402 2.00000 134 -6.6937 2.00000 135 -6.6551 2.00000 136 -6.6545 2.00000 137 -6.5737 2.00000 138 -6.5351 2.00000 139 -6.4971 2.00000 140 -6.3843 2.00000 141 -6.3761 2.00000 142 -6.3564 2.00000 143 -6.2456 2.00000 144 -6.2298 2.00000 145 -6.1033 2.00000 146 -6.0646 2.00000 147 -5.8821 2.00000 148 -5.8758 2.00000 149 -5.5099 2.00000 150 -5.4117 2.00000 151 -5.3668 2.00000 152 -5.2976 2.00000 153 -5.0825 2.00000 154 -5.0546 2.00000 155 -4.9797 2.00000 156 -4.9793 2.00000 157 -4.9180 2.00000 158 -4.8181 2.00000 159 -4.7320 2.00000 160 -4.6736 2.00000 161 -4.6274 2.00000 162 -4.5529 2.00000 163 -4.5386 2.00000 164 -4.5061 2.00000 165 -4.5009 2.00000 166 -4.4840 2.00000 167 -4.3173 2.00000 168 -4.2868 2.00000 169 -3.9618 2.00000 170 -3.8480 2.00000 171 -3.8316 2.00000 172 -3.7850 2.00000 173 -3.7500 2.00000 174 -3.7447 2.00000 175 -3.6447 2.00000 176 -3.6268 2.00000 177 -3.6160 2.00000 178 -3.5574 2.00000 179 -3.5378 2.00000 180 -3.5296 2.00000 181 -3.4287 2.00000 182 -3.3943 2.00000 183 -3.3752 2.00000 184 -3.3589 2.00000 185 -3.3308 2.00000 186 -3.3022 2.00000 187 -3.2935 2.00000 188 -3.2789 2.00000 189 -3.2373 2.00000 190 -3.2287 2.00000 191 -3.1858 2.00000 192 -3.1394 2.00000 193 -3.1117 2.00000 194 -3.0697 2.00000 195 -3.0334 2.00000 196 -3.0095 2.00000 197 -2.9940 2.00000 198 -2.9483 2.00000 199 -2.9313 2.00000 200 -2.8637 2.00000 201 -2.8532 2.00000 202 -2.8036 2.00000 203 -2.7321 2.00000 204 -2.7249 2.00000 205 -2.7216 2.00000 206 -2.6923 2.00000 207 -2.6856 2.00000 208 -2.6454 2.00000 209 -2.5666 2.00000 210 -2.5128 2.00000 211 -2.4456 2.00000 212 -2.4041 2.00000 213 -2.3550 2.00000 214 -2.3534 2.00000 215 -2.3447 2.00000 216 -2.3126 2.00000 217 -2.3081 2.00000 218 -2.2334 2.00000 219 -2.2003 2.00000 220 -2.1648 2.00000 221 -2.0816 2.00000 222 -2.0771 2.00000 223 -2.0683 2.00000 224 -1.9403 2.00000 225 -1.9363 2.00000 226 -1.9234 2.00000 227 -1.9174 2.00000 228 -1.8793 2.00000 229 -1.6785 2.00000 230 -1.6686 2.00000 231 -1.6517 2.00000 232 -1.6490 2.00000 233 -1.6401 2.00000 234 -1.5846 2.00000 235 -1.5329 2.00000 236 -1.5233 2.00000 237 -1.4406 2.00000 238 -1.4223 2.00000 239 -1.4170 2.00000 240 -1.3678 2.00000 241 -1.3464 2.00000 242 -1.3040 2.00000 243 -1.2965 2.00000 244 -1.2914 2.00000 245 -1.2620 2.00000 246 -1.2465 2.00000 247 -1.1999 2.00000 248 -1.1934 2.00000 249 -1.1912 2.00000 250 -1.1586 2.00000 251 -1.1492 2.00000 252 -1.1214 2.00000 253 -1.1155 2.00000 254 -1.0988 2.00000 255 -1.0655 2.00000 256 -1.0483 2.00000 257 -1.0452 2.00000 258 -1.0347 2.00000 259 -1.0152 2.00000 260 -1.0104 2.00000 261 -1.0100 2.00000 262 -1.0006 2.00000 263 -0.9511 2.00000 264 -0.9505 2.00000 265 -0.9383 2.00000 266 -0.9294 2.00000 267 -0.9250 2.00000 268 -0.8868 2.00000 269 -0.8645 2.00000 270 -0.8472 2.00000 271 -0.8471 2.00000 272 -0.8351 2.00000 273 -0.8074 2.00000 274 -0.7622 2.00000 275 -0.7171 2.00000 276 -0.7071 2.00000 277 -0.6949 2.00000 278 -0.6580 2.00000 279 -0.5006 2.00000 280 -0.4866 2.00000 281 5.0329 0.00000 282 5.1861 0.00000 283 5.2569 0.00000 284 5.7922 0.00000 285 6.3828 0.00000 286 6.4368 0.00000 287 6.6510 0.00000 288 6.7282 0.00000 289 6.8206 0.00000 290 6.8844 0.00000 291 6.9215 0.00000 292 6.9576 0.00000 293 7.0732 0.00000 294 7.1698 0.00000 295 7.1707 0.00000 296 7.1942 0.00000 297 7.2188 0.00000 298 7.2600 0.00000 299 7.2954 0.00000 300 7.3506 0.00000 301 7.4089 0.00000 302 7.5493 0.00000 303 7.5577 0.00000 304 7.5972 0.00000 305 7.6460 0.00000 306 7.6707 0.00000 307 7.7107 0.00000 308 7.7122 0.00000 309 7.7259 0.00000 310 7.7367 0.00000 311 7.8137 0.00000 312 7.8231 0.00000 313 7.8316 0.00000 314 7.8714 0.00000 315 7.8798 0.00000 316 7.9312 0.00000 317 7.9446 0.00000 318 7.9460 0.00000 319 7.9596 0.00000 320 8.0588 0.00000 321 8.0732 0.00000 322 8.1117 0.00000 323 8.2175 0.00000 324 8.2419 0.00000 325 8.2529 0.00000 326 8.2841 0.00000 327 8.2979 0.00000 328 8.3037 0.00000 329 8.3964 0.00000 330 8.4322 0.00000 331 8.4354 0.00000 332 8.4939 0.00000 333 8.5116 0.00000 334 8.5465 0.00000 335 8.5554 0.00000 336 8.5596 0.00000 337 8.5899 0.00000 338 8.5979 0.00000 339 8.6559 0.00000 340 8.6649 0.00000 341 8.7054 0.00000 342 8.7104 0.00000 343 8.7392 0.00000 344 8.8425 0.00000 345 8.8506 0.00000 346 8.8536 0.00000 347 8.8582 0.00000 348 8.9109 0.00000 349 8.9363 0.00000 350 9.0096 0.00000 351 9.0112 0.00000 352 9.0302 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2119 2.00000 2 -28.2119 2.00000 3 -27.8594 2.00000 4 -27.8593 2.00000 5 -27.7703 2.00000 6 -27.7703 2.00000 7 -27.7641 2.00000 8 -27.7640 2.00000 9 -23.5582 2.00000 10 -23.5493 2.00000 11 -23.4933 2.00000 12 -23.4903 2.00000 13 -23.2546 2.00000 14 -23.2490 2.00000 15 -23.1941 2.00000 16 -23.1896 2.00000 17 -20.0658 2.00000 18 -20.0316 2.00000 19 -20.0083 2.00000 20 -19.9541 2.00000 21 -19.9218 2.00000 22 -19.9105 2.00000 23 -19.8816 2.00000 24 -19.8810 2.00000 25 -19.8147 2.00000 26 -19.8084 2.00000 27 -19.7881 2.00000 28 -19.7869 2.00000 29 -19.6993 2.00000 30 -19.6943 2.00000 31 -19.6943 2.00000 32 -19.6909 2.00000 33 -19.6717 2.00000 34 -19.6438 2.00000 35 -19.6394 2.00000 36 -19.6387 2.00000 37 -19.4098 2.00000 38 -19.3716 2.00000 39 -19.3700 2.00000 40 -19.3577 2.00000 41 -19.3228 2.00000 42 -19.3211 2.00000 43 -19.3010 2.00000 44 -19.2978 2.00000 45 -19.2764 2.00000 46 -19.2708 2.00000 47 -19.2258 2.00000 48 -19.2166 2.00000 49 -19.2025 2.00000 50 -19.1597 2.00000 51 -19.0973 2.00000 52 -19.0805 2.00000 53 -19.0743 2.00000 54 -19.0641 2.00000 55 -19.0171 2.00000 56 -19.0165 2.00000 57 -19.0146 2.00000 58 -18.9997 2.00000 59 -18.9635 2.00000 60 -18.9405 2.00000 61 -18.9061 2.00000 62 -18.8796 2.00000 63 -13.5174 2.00000 64 -13.5169 2.00000 65 -12.9831 2.00000 66 -12.9779 2.00000 67 -12.8945 2.00000 68 -12.8937 2.00000 69 -12.8461 2.00000 70 -12.8413 2.00000 71 -11.7161 2.00000 72 -11.7154 2.00000 73 -11.7131 2.00000 74 -11.7115 2.00000 75 -11.6886 2.00000 76 -11.6880 2.00000 77 -11.3934 2.00000 78 -11.3890 2.00000 79 -11.3662 2.00000 80 -11.3612 2.00000 81 -11.3605 2.00000 82 -11.3566 2.00000 83 -11.3425 2.00000 84 -11.3391 2.00000 85 -11.3140 2.00000 86 -11.3108 2.00000 87 -11.2861 2.00000 88 -11.2816 2.00000 89 -11.2586 2.00000 90 -11.2561 2.00000 91 -11.2560 2.00000 92 -11.2544 2.00000 93 -11.2442 2.00000 94 -11.2418 2.00000 95 -9.5568 2.00000 96 -9.3685 2.00000 97 -9.3505 2.00000 98 -9.2786 2.00000 99 -9.1765 2.00000 100 -9.0788 2.00000 101 -9.0599 2.00000 102 -8.9024 2.00000 103 -8.0700 2.00000 104 -8.0439 2.00000 105 -7.9808 2.00000 106 -7.8503 2.00000 107 -7.8412 2.00000 108 -7.8155 2.00000 109 -7.7656 2.00000 110 -7.7384 2.00000 111 -7.7114 2.00000 112 -7.6532 2.00000 113 -7.6330 2.00000 114 -7.6076 2.00000 115 -7.6019 2.00000 116 -7.5629 2.00000 117 -7.5224 2.00000 118 -7.4951 2.00000 119 -7.4527 2.00000 120 -7.4391 2.00000 121 -7.4318 2.00000 122 -7.3157 2.00000 123 -7.3099 2.00000 124 -7.2258 2.00000 125 -7.1960 2.00000 126 -7.1014 2.00000 127 -7.0286 2.00000 128 -7.0099 2.00000 129 -6.8716 2.00000 130 -6.8616 2.00000 131 -6.8180 2.00000 132 -6.7789 2.00000 133 -6.7047 2.00000 134 -6.7000 2.00000 135 -6.6813 2.00000 136 -6.6431 2.00000 137 -6.5273 2.00000 138 -6.4908 2.00000 139 -6.4665 2.00000 140 -6.4287 2.00000 141 -6.4170 2.00000 142 -6.3012 2.00000 143 -6.2989 2.00000 144 -6.2691 2.00000 145 -6.0896 2.00000 146 -6.0776 2.00000 147 -5.8925 2.00000 148 -5.8555 2.00000 149 -5.5002 2.00000 150 -5.4299 2.00000 151 -5.3059 2.00000 152 -5.2844 2.00000 153 -5.1152 2.00000 154 -5.0435 2.00000 155 -4.9957 2.00000 156 -4.9734 2.00000 157 -4.9466 2.00000 158 -4.8007 2.00000 159 -4.6936 2.00000 160 -4.6508 2.00000 161 -4.6388 2.00000 162 -4.6003 2.00000 163 -4.5841 2.00000 164 -4.5013 2.00000 165 -4.4665 2.00000 166 -4.4344 2.00000 167 -4.3950 2.00000 168 -4.3669 2.00000 169 -3.9213 2.00000 170 -3.9119 2.00000 171 -3.8659 2.00000 172 -3.7597 2.00000 173 -3.7283 2.00000 174 -3.7077 2.00000 175 -3.6210 2.00000 176 -3.5987 2.00000 177 -3.5329 2.00000 178 -3.4679 2.00000 179 -3.4639 2.00000 180 -3.4498 2.00000 181 -3.4419 2.00000 182 -3.3748 2.00000 183 -3.3478 2.00000 184 -3.3453 2.00000 185 -3.3162 2.00000 186 -3.3118 2.00000 187 -3.2715 2.00000 188 -3.2646 2.00000 189 -3.2617 2.00000 190 -3.2162 2.00000 191 -3.2017 2.00000 192 -3.1854 2.00000 193 -3.1470 2.00000 194 -3.0923 2.00000 195 -3.0783 2.00000 196 -3.0382 2.00000 197 -3.0158 2.00000 198 -3.0043 2.00000 199 -2.9483 2.00000 200 -2.9147 2.00000 201 -2.8755 2.00000 202 -2.7982 2.00000 203 -2.7798 2.00000 204 -2.7699 2.00000 205 -2.7544 2.00000 206 -2.7496 2.00000 207 -2.6817 2.00000 208 -2.6701 2.00000 209 -2.5419 2.00000 210 -2.5274 2.00000 211 -2.4306 2.00000 212 -2.3871 2.00000 213 -2.3810 2.00000 214 -2.3551 2.00000 215 -2.3328 2.00000 216 -2.3167 2.00000 217 -2.2852 2.00000 218 -2.1591 2.00000 219 -2.1458 2.00000 220 -2.1255 2.00000 221 -2.0934 2.00000 222 -2.0772 2.00000 223 -2.0272 2.00000 224 -1.9449 2.00000 225 -1.9140 2.00000 226 -1.9127 2.00000 227 -1.9118 2.00000 228 -1.9114 2.00000 229 -1.6630 2.00000 230 -1.6508 2.00000 231 -1.6476 2.00000 232 -1.6415 2.00000 233 -1.6343 2.00000 234 -1.6060 2.00000 235 -1.5551 2.00000 236 -1.5414 2.00000 237 -1.4545 2.00000 238 -1.4318 2.00000 239 -1.4088 2.00000 240 -1.3468 2.00000 241 -1.3265 2.00000 242 -1.3019 2.00000 243 -1.3004 2.00000 244 -1.2858 2.00000 245 -1.2657 2.00000 246 -1.2412 2.00000 247 -1.2130 2.00000 248 -1.2000 2.00000 249 -1.1837 2.00000 250 -1.1555 2.00000 251 -1.1330 2.00000 252 -1.1108 2.00000 253 -1.1035 2.00000 254 -1.0858 2.00000 255 -1.0801 2.00000 256 -1.0624 2.00000 257 -1.0513 2.00000 258 -1.0430 2.00000 259 -1.0402 2.00000 260 -1.0063 2.00000 261 -1.0026 2.00000 262 -0.9970 2.00000 263 -0.9721 2.00000 264 -0.9644 2.00000 265 -0.9625 2.00000 266 -0.9584 2.00000 267 -0.9103 2.00000 268 -0.8998 2.00000 269 -0.8940 2.00000 270 -0.8557 2.00000 271 -0.8375 2.00000 272 -0.8106 2.00000 273 -0.7998 2.00000 274 -0.7961 2.00000 275 -0.7319 2.00000 276 -0.7043 2.00000 277 -0.6963 2.00000 278 -0.6951 2.00000 279 -0.4989 2.00000 280 -0.4769 2.00000 281 5.0533 0.00000 282 5.2589 0.00000 283 6.0200 0.00000 284 6.0411 0.00000 285 6.1338 0.00000 286 6.2526 0.00000 287 6.4056 0.00000 288 6.5908 0.00000 289 6.5937 0.00000 290 6.6598 0.00000 291 6.8507 0.00000 292 6.8641 0.00000 293 6.8985 0.00000 294 6.9939 0.00000 295 7.1049 0.00000 296 7.1491 0.00000 297 7.1874 0.00000 298 7.1986 0.00000 299 7.2227 0.00000 300 7.3939 0.00000 301 7.4229 0.00000 302 7.4625 0.00000 303 7.5288 0.00000 304 7.5795 0.00000 305 7.6212 0.00000 306 7.6363 0.00000 307 7.6795 0.00000 308 7.7181 0.00000 309 7.7724 0.00000 310 7.8436 0.00000 311 7.8516 0.00000 312 7.8819 0.00000 313 7.8843 0.00000 314 7.8918 0.00000 315 7.9216 0.00000 316 7.9820 0.00000 317 8.0277 0.00000 318 8.0776 0.00000 319 8.0783 0.00000 320 8.1111 0.00000 321 8.1755 0.00000 322 8.1847 0.00000 323 8.2248 0.00000 324 8.2305 0.00000 325 8.3121 0.00000 326 8.3251 0.00000 327 8.3547 0.00000 328 8.3902 0.00000 329 8.3916 0.00000 330 8.4136 0.00000 331 8.4181 0.00000 332 8.5313 0.00000 333 8.5747 0.00000 334 8.5835 0.00000 335 8.5990 0.00000 336 8.6230 0.00000 337 8.6278 0.00000 338 8.6878 0.00000 339 8.6958 0.00000 340 8.7039 0.00000 341 8.7193 0.00000 342 8.7617 0.00000 343 8.7752 0.00000 344 8.7874 0.00000 345 8.8935 0.00000 346 8.8947 0.00000 347 8.9156 0.00000 348 8.9196 0.00000 349 8.9482 0.00000 350 8.9580 0.00000 351 9.0335 0.00000 352 9.0379 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2119 2.00000 2 -28.2119 2.00000 3 -27.8594 2.00000 4 -27.8594 2.00000 5 -27.7703 2.00000 6 -27.7703 2.00000 7 -27.7641 2.00000 8 -27.7641 2.00000 9 -23.5575 2.00000 10 -23.5500 2.00000 11 -23.4941 2.00000 12 -23.4895 2.00000 13 -23.2550 2.00000 14 -23.2485 2.00000 15 -23.1936 2.00000 16 -23.1900 2.00000 17 -20.0655 2.00000 18 -20.0315 2.00000 19 -20.0087 2.00000 20 -19.9548 2.00000 21 -19.9195 2.00000 22 -19.9085 2.00000 23 -19.8833 2.00000 24 -19.8833 2.00000 25 -19.8109 2.00000 26 -19.8089 2.00000 27 -19.7894 2.00000 28 -19.7893 2.00000 29 -19.6990 2.00000 30 -19.6974 2.00000 31 -19.6930 2.00000 32 -19.6897 2.00000 33 -19.6701 2.00000 34 -19.6475 2.00000 35 -19.6413 2.00000 36 -19.6339 2.00000 37 -19.4074 2.00000 38 -19.3738 2.00000 39 -19.3699 2.00000 40 -19.3588 2.00000 41 -19.3269 2.00000 42 -19.3171 2.00000 43 -19.2998 2.00000 44 -19.2994 2.00000 45 -19.2762 2.00000 46 -19.2703 2.00000 47 -19.2317 2.00000 48 -19.2123 2.00000 49 -19.1946 2.00000 50 -19.1653 2.00000 51 -19.0979 2.00000 52 -19.0801 2.00000 53 -19.0748 2.00000 54 -19.0635 2.00000 55 -19.0181 2.00000 56 -19.0157 2.00000 57 -19.0151 2.00000 58 -18.9989 2.00000 59 -18.9636 2.00000 60 -18.9404 2.00000 61 -18.9060 2.00000 62 -18.8798 2.00000 63 -13.5172 2.00000 64 -13.5170 2.00000 65 -12.9808 2.00000 66 -12.9804 2.00000 67 -12.8943 2.00000 68 -12.8939 2.00000 69 -12.8436 2.00000 70 -12.8434 2.00000 71 -11.7161 2.00000 72 -11.7157 2.00000 73 -11.7125 2.00000 74 -11.7119 2.00000 75 -11.6884 2.00000 76 -11.6882 2.00000 77 -11.3915 2.00000 78 -11.3915 2.00000 79 -11.3659 2.00000 80 -11.3657 2.00000 81 -11.3554 2.00000 82 -11.3553 2.00000 83 -11.3422 2.00000 84 -11.3419 2.00000 85 -11.3122 2.00000 86 -11.3122 2.00000 87 -11.2838 2.00000 88 -11.2837 2.00000 89 -11.2575 2.00000 90 -11.2572 2.00000 91 -11.2554 2.00000 92 -11.2553 2.00000 93 -11.2430 2.00000 94 -11.2429 2.00000 95 -9.5566 2.00000 96 -9.3681 2.00000 97 -9.3498 2.00000 98 -9.2714 2.00000 99 -9.1782 2.00000 100 -9.0874 2.00000 101 -9.0626 2.00000 102 -8.8975 2.00000 103 -8.0699 2.00000 104 -8.0419 2.00000 105 -7.9833 2.00000 106 -7.8570 2.00000 107 -7.8460 2.00000 108 -7.7880 2.00000 109 -7.7673 2.00000 110 -7.7370 2.00000 111 -7.7204 2.00000 112 -7.6979 2.00000 113 -7.6414 2.00000 114 -7.5880 2.00000 115 -7.5713 2.00000 116 -7.5411 2.00000 117 -7.5226 2.00000 118 -7.5135 2.00000 119 -7.4570 2.00000 120 -7.4356 2.00000 121 -7.4172 2.00000 122 -7.3221 2.00000 123 -7.3177 2.00000 124 -7.2271 2.00000 125 -7.2068 2.00000 126 -7.0933 2.00000 127 -7.0267 2.00000 128 -7.0074 2.00000 129 -6.8836 2.00000 130 -6.8582 2.00000 131 -6.8167 2.00000 132 -6.7879 2.00000 133 -6.7085 2.00000 134 -6.6821 2.00000 135 -6.6765 2.00000 136 -6.6731 2.00000 137 -6.5141 2.00000 138 -6.4717 2.00000 139 -6.4533 2.00000 140 -6.4511 2.00000 141 -6.4136 2.00000 142 -6.2993 2.00000 143 -6.2905 2.00000 144 -6.2865 2.00000 145 -6.0889 2.00000 146 -6.0767 2.00000 147 -5.8831 2.00000 148 -5.8659 2.00000 149 -5.4765 2.00000 150 -5.4395 2.00000 151 -5.3101 2.00000 152 -5.3036 2.00000 153 -5.0797 2.00000 154 -5.0749 2.00000 155 -5.0112 2.00000 156 -4.9744 2.00000 157 -4.8762 2.00000 158 -4.8619 2.00000 159 -4.6615 2.00000 160 -4.6451 2.00000 161 -4.6350 2.00000 162 -4.6160 2.00000 163 -4.5557 2.00000 164 -4.5470 2.00000 165 -4.4688 2.00000 166 -4.4394 2.00000 167 -4.3986 2.00000 168 -4.3635 2.00000 169 -3.9252 2.00000 170 -3.9200 2.00000 171 -3.8547 2.00000 172 -3.7421 2.00000 173 -3.7298 2.00000 174 -3.7158 2.00000 175 -3.6280 2.00000 176 -3.5870 2.00000 177 -3.5173 2.00000 178 -3.4775 2.00000 179 -3.4684 2.00000 180 -3.4602 2.00000 181 -3.4548 2.00000 182 -3.3651 2.00000 183 -3.3506 2.00000 184 -3.3469 2.00000 185 -3.3234 2.00000 186 -3.2941 2.00000 187 -3.2910 2.00000 188 -3.2580 2.00000 189 -3.2380 2.00000 190 -3.2156 2.00000 191 -3.2016 2.00000 192 -3.1772 2.00000 193 -3.1582 2.00000 194 -3.0699 2.00000 195 -3.0683 2.00000 196 -3.0594 2.00000 197 -3.0034 2.00000 198 -2.9906 2.00000 199 -2.9259 2.00000 200 -2.9196 2.00000 201 -2.8701 2.00000 202 -2.8668 2.00000 203 -2.7873 2.00000 204 -2.7736 2.00000 205 -2.7522 2.00000 206 -2.7282 2.00000 207 -2.6871 2.00000 208 -2.6789 2.00000 209 -2.5363 2.00000 210 -2.5067 2.00000 211 -2.4235 2.00000 212 -2.3984 2.00000 213 -2.3678 2.00000 214 -2.3609 2.00000 215 -2.3363 2.00000 216 -2.3068 2.00000 217 -2.2946 2.00000 218 -2.1735 2.00000 219 -2.1692 2.00000 220 -2.0962 2.00000 221 -2.0910 2.00000 222 -2.0771 2.00000 223 -2.0341 2.00000 224 -1.9428 2.00000 225 -1.9291 2.00000 226 -1.9224 2.00000 227 -1.9173 2.00000 228 -1.9023 2.00000 229 -1.6692 2.00000 230 -1.6479 2.00000 231 -1.6416 2.00000 232 -1.6392 2.00000 233 -1.6223 2.00000 234 -1.6038 2.00000 235 -1.5611 2.00000 236 -1.5277 2.00000 237 -1.4654 2.00000 238 -1.4295 2.00000 239 -1.4100 2.00000 240 -1.3473 2.00000 241 -1.3282 2.00000 242 -1.3079 2.00000 243 -1.2986 2.00000 244 -1.2833 2.00000 245 -1.2571 2.00000 246 -1.2475 2.00000 247 -1.2334 2.00000 248 -1.1886 2.00000 249 -1.1704 2.00000 250 -1.1486 2.00000 251 -1.1402 2.00000 252 -1.1312 2.00000 253 -1.1142 2.00000 254 -1.1063 2.00000 255 -1.0948 2.00000 256 -1.0553 2.00000 257 -1.0440 2.00000 258 -1.0203 2.00000 259 -1.0112 2.00000 260 -1.0069 2.00000 261 -0.9796 2.00000 262 -0.9784 2.00000 263 -0.9668 2.00000 264 -0.9626 2.00000 265 -0.9567 2.00000 266 -0.9452 2.00000 267 -0.9427 2.00000 268 -0.9227 2.00000 269 -0.8798 2.00000 270 -0.8646 2.00000 271 -0.8363 2.00000 272 -0.8305 2.00000 273 -0.8016 2.00000 274 -0.7939 2.00000 275 -0.7596 2.00000 276 -0.7155 2.00000 277 -0.6977 2.00000 278 -0.6471 2.00000 279 -0.5001 2.00000 280 -0.4913 2.00000 281 5.2304 0.00000 282 5.5102 0.00000 283 5.5855 0.00000 284 5.6672 0.00000 285 6.1937 0.00000 286 6.2504 0.00000 287 6.4249 0.00000 288 6.5772 0.00000 289 6.5874 0.00000 290 6.7099 0.00000 291 6.8896 0.00000 292 6.9091 0.00000 293 7.0220 0.00000 294 7.1294 0.00000 295 7.1546 0.00000 296 7.1692 0.00000 297 7.2031 0.00000 298 7.2872 0.00000 299 7.3241 0.00000 300 7.3462 0.00000 301 7.4296 0.00000 302 7.4630 0.00000 303 7.4661 0.00000 304 7.6179 0.00000 305 7.6333 0.00000 306 7.6339 0.00000 307 7.7039 0.00000 308 7.7186 0.00000 309 7.7230 0.00000 310 7.7582 0.00000 311 7.8321 0.00000 312 7.8642 0.00000 313 7.8692 0.00000 314 7.9070 0.00000 315 7.9522 0.00000 316 7.9853 0.00000 317 8.0049 0.00000 318 8.0132 0.00000 319 8.0700 0.00000 320 8.0982 0.00000 321 8.1473 0.00000 322 8.1982 0.00000 323 8.2398 0.00000 324 8.2440 0.00000 325 8.2727 0.00000 326 8.3057 0.00000 327 8.3281 0.00000 328 8.3438 0.00000 329 8.3867 0.00000 330 8.4126 0.00000 331 8.4480 0.00000 332 8.4554 0.00000 333 8.4670 0.00000 334 8.5440 0.00000 335 8.5794 0.00000 336 8.6072 0.00000 337 8.6301 0.00000 338 8.6551 0.00000 339 8.6629 0.00000 340 8.7250 0.00000 341 8.7434 0.00000 342 8.7934 0.00000 343 8.8402 0.00000 344 8.8671 0.00000 345 8.8875 0.00000 346 8.9093 0.00000 347 8.9530 0.00000 348 8.9620 0.00000 349 8.9762 0.00000 350 9.0125 0.00000 351 9.0281 0.00000 352 9.0606 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2119 2.00000 2 -28.2119 2.00000 3 -27.8594 2.00000 4 -27.8593 2.00000 5 -27.7703 2.00000 6 -27.7703 2.00000 7 -27.7641 2.00000 8 -27.7640 2.00000 9 -23.5568 2.00000 10 -23.5508 2.00000 11 -23.4949 2.00000 12 -23.4887 2.00000 13 -23.2555 2.00000 14 -23.2481 2.00000 15 -23.1932 2.00000 16 -23.1905 2.00000 17 -20.0657 2.00000 18 -20.0318 2.00000 19 -20.0084 2.00000 20 -19.9528 2.00000 21 -19.9176 2.00000 22 -19.9101 2.00000 23 -19.8884 2.00000 24 -19.8815 2.00000 25 -19.8094 2.00000 26 -19.8067 2.00000 27 -19.7906 2.00000 28 -19.7905 2.00000 29 -19.6980 2.00000 30 -19.6978 2.00000 31 -19.6969 2.00000 32 -19.6860 2.00000 33 -19.6691 2.00000 34 -19.6512 2.00000 35 -19.6417 2.00000 36 -19.6310 2.00000 37 -19.4048 2.00000 38 -19.3755 2.00000 39 -19.3700 2.00000 40 -19.3600 2.00000 41 -19.3316 2.00000 42 -19.3136 2.00000 43 -19.3012 2.00000 44 -19.2974 2.00000 45 -19.2762 2.00000 46 -19.2702 2.00000 47 -19.2370 2.00000 48 -19.2040 2.00000 49 -19.1919 2.00000 50 -19.1694 2.00000 51 -19.0983 2.00000 52 -19.0803 2.00000 53 -19.0753 2.00000 54 -19.0635 2.00000 55 -19.0190 2.00000 56 -19.0158 2.00000 57 -19.0146 2.00000 58 -18.9982 2.00000 59 -18.9636 2.00000 60 -18.9402 2.00000 61 -18.9059 2.00000 62 -18.8801 2.00000 63 -13.5176 2.00000 64 -13.5167 2.00000 65 -12.9828 2.00000 66 -12.9783 2.00000 67 -12.8950 2.00000 68 -12.8930 2.00000 69 -12.8460 2.00000 70 -12.8410 2.00000 71 -11.7160 2.00000 72 -11.7158 2.00000 73 -11.7137 2.00000 74 -11.7108 2.00000 75 -11.6885 2.00000 76 -11.6882 2.00000 77 -11.3933 2.00000 78 -11.3892 2.00000 79 -11.3659 2.00000 80 -11.3619 2.00000 81 -11.3609 2.00000 82 -11.3561 2.00000 83 -11.3434 2.00000 84 -11.3385 2.00000 85 -11.3136 2.00000 86 -11.3117 2.00000 87 -11.2864 2.00000 88 -11.2812 2.00000 89 -11.2588 2.00000 90 -11.2566 2.00000 91 -11.2557 2.00000 92 -11.2541 2.00000 93 -11.2442 2.00000 94 -11.2417 2.00000 95 -9.5561 2.00000 96 -9.3676 2.00000 97 -9.3489 2.00000 98 -9.2636 2.00000 99 -9.1820 2.00000 100 -9.0910 2.00000 101 -9.0693 2.00000 102 -8.8925 2.00000 103 -8.0710 2.00000 104 -8.0406 2.00000 105 -7.9849 2.00000 106 -7.8676 2.00000 107 -7.8336 2.00000 108 -7.7837 2.00000 109 -7.7686 2.00000 110 -7.7563 2.00000 111 -7.7290 2.00000 112 -7.6550 2.00000 113 -7.6435 2.00000 114 -7.6057 2.00000 115 -7.5847 2.00000 116 -7.5503 2.00000 117 -7.5083 2.00000 118 -7.4790 2.00000 119 -7.4584 2.00000 120 -7.4378 2.00000 121 -7.4210 2.00000 122 -7.3466 2.00000 123 -7.3124 2.00000 124 -7.2439 2.00000 125 -7.1928 2.00000 126 -7.0845 2.00000 127 -7.0244 2.00000 128 -6.9947 2.00000 129 -6.8897 2.00000 130 -6.8799 2.00000 131 -6.8101 2.00000 132 -6.7493 2.00000 133 -6.7435 2.00000 134 -6.7417 2.00000 135 -6.6674 2.00000 136 -6.6372 2.00000 137 -6.4931 2.00000 138 -6.4696 2.00000 139 -6.4585 2.00000 140 -6.4510 2.00000 141 -6.4126 2.00000 142 -6.3128 2.00000 143 -6.2984 2.00000 144 -6.2693 2.00000 145 -6.1021 2.00000 146 -6.0603 2.00000 147 -5.8778 2.00000 148 -5.8764 2.00000 149 -5.4912 2.00000 150 -5.3827 2.00000 151 -5.3478 2.00000 152 -5.3007 2.00000 153 -5.0977 2.00000 154 -5.0639 2.00000 155 -5.0146 2.00000 156 -4.9667 2.00000 157 -4.9369 2.00000 158 -4.7951 2.00000 159 -4.6628 2.00000 160 -4.6386 2.00000 161 -4.6327 2.00000 162 -4.6212 2.00000 163 -4.5880 2.00000 164 -4.5356 2.00000 165 -4.4629 2.00000 166 -4.4477 2.00000 167 -4.3928 2.00000 168 -4.3702 2.00000 169 -3.9258 2.00000 170 -3.9124 2.00000 171 -3.8702 2.00000 172 -3.7497 2.00000 173 -3.7359 2.00000 174 -3.6878 2.00000 175 -3.6139 2.00000 176 -3.5744 2.00000 177 -3.5036 2.00000 178 -3.5005 2.00000 179 -3.4810 2.00000 180 -3.4653 2.00000 181 -3.4337 2.00000 182 -3.3985 2.00000 183 -3.3633 2.00000 184 -3.3311 2.00000 185 -3.2888 2.00000 186 -3.2865 2.00000 187 -3.2844 2.00000 188 -3.2549 2.00000 189 -3.2385 2.00000 190 -3.2173 2.00000 191 -3.2150 2.00000 192 -3.1733 2.00000 193 -3.1590 2.00000 194 -3.0912 2.00000 195 -3.0862 2.00000 196 -3.0685 2.00000 197 -3.0007 2.00000 198 -2.9674 2.00000 199 -2.9385 2.00000 200 -2.9054 2.00000 201 -2.8634 2.00000 202 -2.8572 2.00000 203 -2.7991 2.00000 204 -2.7762 2.00000 205 -2.7531 2.00000 206 -2.7104 2.00000 207 -2.6830 2.00000 208 -2.6724 2.00000 209 -2.5719 2.00000 210 -2.4899 2.00000 211 -2.4174 2.00000 212 -2.4018 2.00000 213 -2.3765 2.00000 214 -2.3451 2.00000 215 -2.3342 2.00000 216 -2.3140 2.00000 217 -2.2947 2.00000 218 -2.1815 2.00000 219 -2.1407 2.00000 220 -2.1167 2.00000 221 -2.0911 2.00000 222 -2.0899 2.00000 223 -2.0364 2.00000 224 -1.9549 2.00000 225 -1.9300 2.00000 226 -1.9204 2.00000 227 -1.9137 2.00000 228 -1.9111 2.00000 229 -1.6658 2.00000 230 -1.6541 2.00000 231 -1.6389 2.00000 232 -1.6347 2.00000 233 -1.6098 2.00000 234 -1.6040 2.00000 235 -1.5512 2.00000 236 -1.5274 2.00000 237 -1.4533 2.00000 238 -1.4354 2.00000 239 -1.4054 2.00000 240 -1.3809 2.00000 241 -1.3313 2.00000 242 -1.3144 2.00000 243 -1.3063 2.00000 244 -1.2964 2.00000 245 -1.2806 2.00000 246 -1.2587 2.00000 247 -1.1990 2.00000 248 -1.1962 2.00000 249 -1.1537 2.00000 250 -1.1472 2.00000 251 -1.1366 2.00000 252 -1.1313 2.00000 253 -1.0985 2.00000 254 -1.0653 2.00000 255 -1.0649 2.00000 256 -1.0533 2.00000 257 -1.0483 2.00000 258 -1.0411 2.00000 259 -1.0392 2.00000 260 -1.0167 2.00000 261 -0.9924 2.00000 262 -0.9832 2.00000 263 -0.9730 2.00000 264 -0.9644 2.00000 265 -0.9585 2.00000 266 -0.9381 2.00000 267 -0.9177 2.00000 268 -0.9030 2.00000 269 -0.8818 2.00000 270 -0.8642 2.00000 271 -0.8479 2.00000 272 -0.8293 2.00000 273 -0.8033 2.00000 274 -0.7920 2.00000 275 -0.7747 2.00000 276 -0.7256 2.00000 277 -0.6913 2.00000 278 -0.6520 2.00000 279 -0.4913 2.00000 280 -0.4902 2.00000 281 5.3235 0.00000 282 5.5214 0.00000 283 5.7454 0.00000 284 5.7804 0.00000 285 5.8609 0.00000 286 5.9911 0.00000 287 6.1845 0.00000 288 6.4853 0.00000 289 6.7990 0.00000 290 6.8212 0.00000 291 6.9622 0.00000 292 7.0514 0.00000 293 7.0765 0.00000 294 7.1553 0.00000 295 7.1567 0.00000 296 7.1978 0.00000 297 7.2181 0.00000 298 7.2620 0.00000 299 7.2996 0.00000 300 7.3966 0.00000 301 7.4334 0.00000 302 7.5196 0.00000 303 7.5812 0.00000 304 7.5887 0.00000 305 7.6022 0.00000 306 7.6691 0.00000 307 7.6960 0.00000 308 7.7159 0.00000 309 7.7237 0.00000 310 7.8145 0.00000 311 7.8374 0.00000 312 7.8393 0.00000 313 7.8557 0.00000 314 7.9283 0.00000 315 7.9315 0.00000 316 7.9598 0.00000 317 8.0084 0.00000 318 8.0422 0.00000 319 8.0482 0.00000 320 8.0794 0.00000 321 8.1004 0.00000 322 8.1464 0.00000 323 8.1760 0.00000 324 8.2227 0.00000 325 8.2377 0.00000 326 8.2771 0.00000 327 8.2775 0.00000 328 8.3448 0.00000 329 8.3879 0.00000 330 8.4249 0.00000 331 8.4324 0.00000 332 8.4598 0.00000 333 8.5102 0.00000 334 8.5645 0.00000 335 8.5670 0.00000 336 8.6098 0.00000 337 8.6433 0.00000 338 8.6545 0.00000 339 8.6828 0.00000 340 8.6962 0.00000 341 8.7300 0.00000 342 8.7351 0.00000 343 8.7566 0.00000 344 8.8583 0.00000 345 8.8612 0.00000 346 8.9546 0.00000 347 8.9773 0.00000 348 8.9830 0.00000 349 9.0321 0.00000 350 9.0415 0.00000 351 9.0773 0.00000 352 9.0860 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 -14.711 0.099 -0.000 -0.001 -0.001 -0.000 -0.000 -0.001 0.099 -2.126 -0.000 -0.001 -0.001 -0.000 -0.001 -0.001 -0.000 -0.000 -16.786 0.000 -0.000 -16.538 0.000 -0.000 -0.001 -0.001 0.000 -16.788 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.787 -0.000 0.000 -16.539 -0.000 -0.000 -16.538 0.000 -0.000 -16.287 0.000 -0.000 -0.000 -0.001 0.000 -16.540 0.000 0.000 -16.289 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.288 -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 -0.001 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 -0.023 0.000 0.012 0.023 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.069 0.016 -0.000 -0.061 -0.004 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.232 0.000 0.000 -1.227 -0.000 -0.000 0.031 0.005 0.000 0.000 0.000 -0.012 0.069 0.000 3.071 -0.038 -0.000 -1.098 0.039 0.000 -0.000 0.030 -0.013 -0.005 -0.023 0.016 0.000 -0.038 3.221 -0.000 0.039 -1.228 0.000 0.000 -0.018 -0.010 -0.008 0.000 -0.000 -1.227 -0.000 -0.000 1.235 0.000 0.000 -0.025 -0.005 -0.000 -0.000 -0.000 0.012 -0.061 -0.000 -1.098 0.039 0.000 1.134 -0.041 -0.000 0.000 -0.024 0.013 0.004 0.023 -0.004 -0.000 0.039 -1.228 0.000 -0.041 1.247 -0.000 -0.000 0.014 0.009 0.009 -0.000 -0.000 0.031 0.000 0.000 -0.025 -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 0.007 0.000 -0.000 -0.000 0.001 -0.000 0.000 0.030 -0.018 -0.000 -0.024 0.014 -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 -0.008 -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: 2926498 Edisp (eV): -12.38638 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.81803 1133.81803 1133.81803 Ewald -5202.49536 -8251.66960 -7151.40230 -0.00006 0.00007 387.54261 Hartree 6005.37528 3964.73016 4404.62237 0.00002 -0.00001 269.96886 E(xc) -2508.75557 -2513.56687 -2509.76752 0.00005 0.00000 1.14489 Local -9063.31972 -4197.15379 -5514.88211 0.00054 -0.00002 -640.27259 n-local -684.11067 -693.81165 -683.81490 0.00433 -0.00314 -2.35768 augment 156.80504 170.83728 155.57394 -0.00035 0.00001 -0.36190 Kinetic 10176.39841 10402.08021 10179.69025 0.06663 -0.00082 -16.29514 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98228 -14.97448 -13.68808 -0.00000 0.00000 0.43838 ------------------------------------------------------------------------------------- Total -0.26683 0.28930 0.14969 0.00000 0.00000 -0.19259 in kB -0.28071 0.30435 0.15748 0.00000 0.00000 -0.20261 external pressure = 0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1522.94 direct lattice vectors reciprocal lattice vectors 19.899546232 -0.000000000 -0.217945095 0.050305634 -0.062421123 0.004860377 9.949773116 8.010109040 -0.108972542 -0.000000000 0.124842246 -0.000000000 -0.924087940 0.000000000 9.564449723 0.001146314 -0.000000000 0.104664599 length of vectors 19.900739692 12.773868126 9.608987305 0.080316105 0.124842246 0.104670876 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.463E-05 0.540E+02 0.126E+03 -.217E-05 -.544E+02 0.532E+00 0.194E-12 0.356E+00 -.398E-02 -.173E-06 -.598E-03 0.127E+03 -.463E-05 -.540E+02 -.126E+03 0.217E-05 0.544E+02 -.532E+00 -.194E-12 -.356E+00 0.398E-02 0.173E-06 0.598E-03 -.140E+03 -.217E-06 0.628E+02 0.140E+03 0.224E-05 -.630E+02 0.558E+00 0.917E-13 0.168E+00 0.381E-02 0.125E-06 0.326E-02 0.140E+03 0.217E-06 -.628E+02 -.140E+03 -.224E-05 0.630E+02 -.558E+00 -.917E-13 -.168E+00 -.381E-02 -.125E-06 -.326E-02 -.349E+02 -.741E+02 -.638E+02 0.343E+02 0.736E+02 0.643E+02 0.513E+00 0.530E+00 -.401E+00 -.208E-03 0.326E-03 -.103E-03 0.349E+02 -.741E+02 0.638E+02 -.343E+02 0.736E+02 -.643E+02 -.513E+00 0.530E+00 0.401E+00 0.208E-03 0.326E-03 0.103E-03 0.349E+02 0.741E+02 0.638E+02 -.343E+02 -.736E+02 -.643E+02 -.513E+00 -.530E+00 0.401E+00 0.208E-03 -.326E-03 0.103E-03 -.349E+02 0.741E+02 -.638E+02 0.343E+02 -.736E+02 0.643E+02 0.513E+00 -.530E+00 -.401E+00 -.208E-03 -.326E-03 -.103E-03 -.888E-11 -.123E-12 -.736E-12 0.261E-11 0.185E-11 -.234E-11 -.129E-25 -.558E-26 0.000E+00 0.623E-12 0.233E-12 0.295E-13 -.220E-13 -.239E-13 -.403E-14 0.391E-13 0.175E-12 -.391E-14 0.452E-25 -.228E-25 -.103E-24 0.743E-13 -.666E-12 -.502E-12 -.326E-13 0.342E-13 -.158E-13 -.304E-13 -.472E-12 0.343E-13 -.517E-25 -.565E-25 0.414E-24 0.163E-12 0.540E-12 -.944E-12 0.264E-11 0.961E-12 -.200E-11 0.972E-12 0.781E-12 0.996E-13 -.181E-24 -.241E-25 0.414E-24 -.215E-12 -.529E-12 -.893E-14 -.520E+00 0.434E+00 0.162E+01 0.529E+00 -.268E+00 -.194E+01 -.142E-01 -.181E+00 0.323E+00 0.818E-04 0.365E-03 0.727E-03 0.520E+00 0.434E+00 -.162E+01 -.529E+00 -.268E+00 0.194E+01 0.142E-01 -.181E+00 -.323E+00 -.818E-04 0.365E-03 -.727E-03 0.520E+00 -.434E+00 -.162E+01 -.529E+00 0.268E+00 0.194E+01 0.142E-01 0.181E+00 -.323E+00 -.818E-04 -.365E-03 -.727E-03 -.520E+00 -.434E+00 0.162E+01 0.529E+00 0.268E+00 -.194E+01 -.142E-01 0.181E+00 0.323E+00 0.818E-04 -.365E-03 0.727E-03 -.539E+02 0.427E+01 -.650E+01 0.529E+02 -.626E+01 0.699E+01 0.101E+01 0.199E+01 -.502E+00 0.641E-04 0.256E-03 0.634E-03 0.539E+02 0.427E+01 0.650E+01 -.529E+02 -.626E+01 -.699E+01 -.101E+01 0.199E+01 0.502E+00 -.640E-04 0.256E-03 -.634E-03 0.539E+02 -.427E+01 0.650E+01 -.529E+02 0.626E+01 -.699E+01 -.101E+01 -.199E+01 0.502E+00 -.641E-04 -.256E-03 -.634E-03 -.539E+02 -.427E+01 -.650E+01 0.529E+02 0.626E+01 0.699E+01 0.101E+01 -.199E+01 -.502E+00 0.640E-04 -.256E-03 0.634E-03 0.528E+02 -.456E+01 0.111E+02 -.553E+02 0.609E+01 -.111E+02 0.249E+01 -.154E+01 -.907E-02 -.187E-02 0.718E-04 -.254E-02 -.528E+02 -.456E+01 -.111E+02 0.553E+02 0.609E+01 0.111E+02 -.249E+01 -.154E+01 0.907E-02 0.187E-02 0.718E-04 0.254E-02 -.528E+02 0.456E+01 -.111E+02 0.553E+02 -.609E+01 0.111E+02 -.249E+01 0.154E+01 0.907E-02 0.187E-02 -.718E-04 0.254E-02 0.528E+02 0.456E+01 0.111E+02 -.553E+02 -.609E+01 -.111E+02 0.249E+01 0.154E+01 -.907E-02 -.187E-02 -.718E-04 -.254E-02 0.901E+01 -.144E-05 -.551E+02 -.938E+01 -.647E-06 0.553E+02 0.380E+00 -.124E-12 -.229E+00 -.723E-03 0.114E-06 0.448E-02 -.901E+01 0.144E-05 0.551E+02 0.938E+01 0.647E-06 -.553E+02 -.380E+00 0.124E-12 0.229E+00 0.723E-03 -.114E-06 -.448E-02 0.347E+02 -.594E-06 0.724E+02 -.353E+02 0.254E-05 -.728E+02 0.642E+00 0.251E-12 0.462E+00 0.301E-02 0.125E-06 0.659E-02 -.347E+02 0.594E-06 -.724E+02 0.353E+02 -.254E-05 0.728E+02 -.642E+00 -.251E-12 -.462E+00 -.301E-02 -.125E-06 -.659E-02 0.210E+02 -.817E+02 0.312E+02 -.212E+02 0.819E+02 -.317E+02 0.230E+00 -.141E+00 0.388E+00 -.298E-02 0.118E-02 -.434E-03 -.210E+02 -.817E+02 -.312E+02 0.212E+02 0.819E+02 0.317E+02 -.230E+00 -.141E+00 -.388E+00 0.298E-02 0.118E-02 0.435E-03 -.210E+02 0.817E+02 -.312E+02 0.212E+02 -.819E+02 0.317E+02 -.230E+00 0.141E+00 -.388E+00 0.298E-02 -.118E-02 0.434E-03 0.210E+02 0.817E+02 0.312E+02 -.212E+02 -.819E+02 -.317E+02 0.230E+00 0.141E+00 0.388E+00 -.298E-02 -.118E-02 -.435E-03 0.233E+02 -.228E+03 0.100E+03 -.333E+02 0.263E+03 -.120E+03 0.100E+02 -.354E+02 0.201E+02 0.347E-03 -.382E-03 0.737E-03 -.233E+02 -.228E+03 -.100E+03 0.333E+02 0.263E+03 0.120E+03 -.100E+02 -.354E+02 -.201E+02 -.347E-03 -.382E-03 -.737E-03 -.233E+02 0.228E+03 -.100E+03 0.333E+02 -.263E+03 0.120E+03 -.100E+02 0.354E+02 -.201E+02 -.347E-03 0.382E-03 -.737E-03 0.233E+02 0.228E+03 0.100E+03 -.333E+02 -.263E+03 -.120E+03 0.100E+02 0.354E+02 0.201E+02 0.347E-03 0.382E-03 0.737E-03 0.111E+02 0.234E+03 0.112E+03 -.197E+02 -.270E+03 -.134E+03 0.871E+01 0.361E+02 0.222E+02 -.757E-03 0.155E-02 0.392E-02 -.111E+02 0.234E+03 -.112E+03 0.197E+02 -.270E+03 0.134E+03 -.871E+01 0.361E+02 -.222E+02 0.757E-03 0.155E-02 -.392E-02 -.111E+02 -.234E+03 -.112E+03 0.197E+02 0.270E+03 0.134E+03 -.871E+01 -.361E+02 -.222E+02 0.757E-03 -.155E-02 -.392E-02 0.111E+02 -.234E+03 0.112E+03 -.197E+02 0.270E+03 -.134E+03 0.871E+01 -.361E+02 0.222E+02 -.757E-03 -.155E-02 0.392E-02 0.364E+02 0.144E+02 -.234E+03 -.507E+02 -.163E+02 0.275E+03 0.144E+02 0.191E+01 -.410E+02 0.135E-02 0.871E-03 -.316E-02 -.364E+02 0.144E+02 0.234E+03 0.507E+02 -.163E+02 -.275E+03 -.144E+02 0.191E+01 0.410E+02 -.135E-02 0.871E-03 0.316E-02 -.364E+02 -.144E+02 0.234E+03 0.507E+02 0.163E+02 -.275E+03 -.144E+02 -.191E+01 0.410E+02 -.135E-02 -.871E-03 0.316E-02 0.364E+02 -.144E+02 -.234E+03 -.507E+02 0.163E+02 0.275E+03 0.144E+02 -.191E+01 -.410E+02 0.135E-02 -.871E-03 -.316E-02 -.115E+02 -.202E+03 0.994E+02 0.313E+01 0.236E+03 -.116E+03 0.842E+01 -.340E+02 0.164E+02 -.107E-02 -.180E-03 0.128E-02 0.115E+02 -.202E+03 -.994E+02 -.313E+01 0.236E+03 0.116E+03 -.842E+01 -.340E+02 -.164E+02 0.107E-02 -.180E-03 -.128E-02 0.115E+02 0.202E+03 -.994E+02 -.313E+01 -.236E+03 0.116E+03 -.842E+01 0.340E+02 -.164E+02 0.107E-02 0.180E-03 -.128E-02 -.115E+02 0.202E+03 0.994E+02 0.313E+01 -.236E+03 -.116E+03 0.842E+01 0.340E+02 0.164E+02 -.107E-02 0.180E-03 0.128E-02 0.714E+01 0.194E+03 0.104E+03 -.176E+02 -.226E+03 -.120E+03 0.105E+02 0.321E+02 0.162E+02 0.332E-03 -.319E-03 0.141E-02 -.714E+01 0.194E+03 -.104E+03 0.176E+02 -.226E+03 0.120E+03 -.105E+02 0.321E+02 -.162E+02 -.332E-03 -.319E-03 -.141E-02 -.714E+01 -.194E+03 -.104E+03 0.176E+02 0.226E+03 0.120E+03 -.105E+02 -.321E+02 -.162E+02 -.332E-03 0.319E-03 -.141E-02 0.714E+01 -.194E+03 0.104E+03 -.176E+02 0.226E+03 -.120E+03 0.105E+02 -.321E+02 0.162E+02 0.332E-03 0.319E-03 0.141E-02 0.252E+02 -.138E+02 -.223E+03 -.379E+02 0.154E+02 0.262E+03 0.127E+02 -.162E+01 -.389E+02 0.161E-02 -.915E-03 0.224E-03 -.252E+02 -.138E+02 0.223E+03 0.379E+02 0.154E+02 -.262E+03 -.127E+02 -.162E+01 0.389E+02 -.161E-02 -.915E-03 -.224E-03 -.252E+02 0.138E+02 0.223E+03 0.379E+02 -.154E+02 -.262E+03 -.127E+02 0.162E+01 0.389E+02 -.161E-02 0.915E-03 -.224E-03 0.252E+02 0.138E+02 -.223E+03 -.379E+02 -.154E+02 0.262E+03 0.127E+02 0.162E+01 -.389E+02 0.161E-02 0.915E-03 0.224E-03 -.246E+03 -.469E+02 -.134E+02 0.286E+03 0.533E+02 0.175E+02 -.403E+02 -.633E+01 -.403E+01 -.107E-02 0.140E-03 -.136E-03 0.246E+03 -.469E+02 0.134E+02 -.286E+03 0.533E+02 -.175E+02 0.403E+02 -.633E+01 0.403E+01 0.107E-02 0.140E-03 0.136E-03 0.246E+03 0.469E+02 0.134E+02 -.286E+03 -.533E+02 -.175E+02 0.403E+02 0.633E+01 0.403E+01 0.107E-02 -.140E-03 0.136E-03 -.246E+03 0.469E+02 -.134E+02 0.286E+03 -.533E+02 0.175E+02 -.403E+02 0.633E+01 -.403E+01 -.107E-02 -.140E-03 -.136E-03 -.278E+03 0.178E+02 -.130E+01 0.325E+03 -.196E+02 0.231E+01 -.469E+02 0.184E+01 -.104E+01 0.122E-02 0.814E-03 0.154E-02 0.278E+03 0.178E+02 0.130E+01 -.325E+03 -.196E+02 -.231E+01 0.469E+02 0.184E+01 0.104E+01 -.122E-02 0.814E-03 -.154E-02 0.278E+03 -.178E+02 0.130E+01 -.325E+03 0.196E+02 -.231E+01 0.469E+02 -.184E+01 0.104E+01 -.122E-02 -.814E-03 -.154E-02 -.278E+03 -.178E+02 -.130E+01 0.325E+03 0.196E+02 0.231E+01 -.469E+02 -.184E+01 -.104E+01 0.122E-02 -.814E-03 0.154E-02 -.116E+02 -.355E-05 -.122E+03 -.315E+01 0.248E-05 0.895E+02 0.147E+02 0.175E-10 0.321E+02 -.472E-02 -.722E-08 0.464E-02 0.116E+02 0.355E-05 0.122E+03 0.315E+01 -.248E-05 -.895E+02 -.147E+02 -.175E-10 -.321E+02 0.472E-02 0.722E-08 -.464E-02 -.302E+00 0.987E-06 -.109E+03 -.375E+01 -.210E-05 0.762E+02 0.405E+01 0.180E-10 0.331E+02 0.306E-03 -.429E-07 -.844E-03 0.302E+00 -.987E-06 0.109E+03 0.375E+01 0.210E-05 -.762E+02 -.405E+01 -.180E-10 -.331E+02 -.306E-03 0.429E-07 0.844E-03 0.270E+02 0.532E+02 -.148E+01 -.317E+02 -.213E+02 -.856E+01 0.474E+01 -.319E+02 0.101E+02 0.277E-02 0.387E-02 0.479E-02 -.270E+02 0.532E+02 0.148E+01 0.317E+02 -.213E+02 0.856E+01 -.474E+01 -.319E+02 -.101E+02 -.277E-02 0.387E-02 -.479E-02 -.270E+02 -.532E+02 0.148E+01 0.317E+02 0.213E+02 0.856E+01 -.474E+01 0.319E+02 -.101E+02 -.277E-02 -.387E-02 -.479E-02 0.270E+02 -.532E+02 -.148E+01 -.317E+02 0.213E+02 -.856E+01 0.474E+01 0.319E+02 0.101E+02 0.277E-02 -.387E-02 0.479E-02 0.198E+02 -.107E+03 0.155E+03 -.550E+02 0.101E+03 -.173E+03 0.352E+02 0.651E+01 0.181E+02 -.103E-02 0.544E-03 0.328E-02 -.198E+02 -.107E+03 -.155E+03 0.550E+02 0.101E+03 0.173E+03 -.352E+02 0.651E+01 -.181E+02 0.103E-02 0.544E-03 -.328E-02 -.198E+02 0.107E+03 -.155E+03 0.550E+02 -.101E+03 0.173E+03 -.352E+02 -.651E+01 -.181E+02 0.103E-02 -.544E-03 -.328E-02 0.198E+02 0.107E+03 0.155E+03 -.550E+02 -.101E+03 -.173E+03 0.352E+02 -.651E+01 0.181E+02 -.103E-02 -.544E-03 0.328E-02 0.221E+02 0.101E+03 0.117E+03 -.590E+02 -.887E+02 -.121E+03 0.369E+02 -.123E+02 0.382E+01 0.290E-02 0.392E-02 -.114E-01 -.221E+02 0.101E+03 -.117E+03 0.590E+02 -.887E+02 0.121E+03 -.369E+02 -.123E+02 -.382E+01 -.290E-02 0.392E-02 0.114E-01 -.221E+02 -.101E+03 -.117E+03 0.590E+02 0.887E+02 0.121E+03 -.369E+02 0.123E+02 -.382E+01 -.290E-02 -.392E-02 0.114E-01 0.221E+02 -.101E+03 0.117E+03 -.590E+02 0.887E+02 -.121E+03 0.369E+02 0.123E+02 0.382E+01 0.290E-02 -.392E-02 -.114E-01 -.180E+02 0.338E+02 -.285E+02 0.395E+02 -.118E+02 0.415E+02 -.215E+02 -.221E+02 -.130E+02 -.775E-04 -.122E-02 0.204E-02 0.180E+02 0.338E+02 0.285E+02 -.395E+02 -.118E+02 -.415E+02 0.215E+02 -.221E+02 0.130E+02 0.776E-04 -.122E-02 -.204E-02 0.180E+02 -.338E+02 0.285E+02 -.395E+02 0.118E+02 -.415E+02 0.215E+02 0.221E+02 0.130E+02 0.775E-04 0.122E-02 -.204E-02 -.180E+02 -.338E+02 -.285E+02 0.395E+02 0.118E+02 0.415E+02 -.215E+02 0.221E+02 -.130E+02 -.776E-04 0.122E-02 0.204E-02 0.343E+02 -.184E-05 -.526E+02 -.625E+02 0.160E-07 0.296E+02 0.282E+02 0.125E-10 0.229E+02 0.225E-02 -.843E-07 -.664E-02 -.343E+02 0.184E-05 0.526E+02 0.625E+02 -.160E-07 -.296E+02 -.282E+02 -.125E-10 -.229E+02 -.225E-02 0.843E-07 0.664E-02 -.738E+02 -.256E-05 -.353E+02 0.818E+02 0.542E-06 0.367E+02 -.792E+01 -.707E-12 -.129E+01 0.253E-03 0.304E-08 0.386E-03 0.738E+02 0.256E-05 0.353E+02 -.818E+02 -.542E-06 -.367E+02 0.792E+01 0.707E-12 0.129E+01 -.253E-03 -.304E-08 -.386E-03 0.296E+02 0.263E-07 -.946E+02 -.335E+02 0.425E-06 0.102E+03 0.385E+01 -.412E-11 -.758E+01 0.829E-04 -.208E-07 0.117E-03 -.296E+02 -.263E-07 0.946E+02 0.335E+02 -.425E-06 -.102E+03 -.385E+01 0.412E-11 0.758E+01 -.829E-04 0.208E-07 -.117E-03 -.532E+02 -.109E-05 -.394E+02 0.600E+02 -.181E-06 0.423E+02 -.677E+01 -.156E-11 -.287E+01 0.883E-04 -.824E-08 -.149E-03 0.532E+02 0.109E-05 0.394E+02 -.600E+02 0.181E-06 -.423E+02 0.677E+01 0.156E-11 0.287E+01 -.883E-04 0.824E-08 0.149E-03 0.482E+02 -.271E-06 -.896E+02 -.535E+02 0.590E-07 0.963E+02 0.522E+01 -.362E-11 -.666E+01 -.428E-04 -.640E-08 -.150E-03 -.482E+02 0.271E-06 0.896E+02 0.535E+02 -.590E-07 -.963E+02 -.522E+01 0.362E-11 0.666E+01 0.428E-04 0.640E-08 0.150E-03 -.354E+02 0.276E+02 -.491E+02 0.398E+02 -.295E+02 0.543E+02 -.435E+01 0.192E+01 -.520E+01 0.288E-04 0.243E-03 -.250E-03 0.354E+02 0.276E+02 0.491E+02 -.398E+02 -.295E+02 -.543E+02 0.435E+01 0.192E+01 0.520E+01 -.288E-04 0.243E-03 0.250E-03 0.354E+02 -.276E+02 0.491E+02 -.398E+02 0.295E+02 -.543E+02 0.435E+01 -.192E+01 0.520E+01 -.288E-04 -.243E-03 0.250E-03 -.354E+02 -.276E+02 -.491E+02 0.398E+02 0.295E+02 0.543E+02 -.435E+01 -.192E+01 -.520E+01 0.288E-04 -.243E-03 -.250E-03 0.417E+02 0.650E+02 0.195E+02 -.459E+02 -.712E+02 -.214E+02 0.420E+01 0.609E+01 0.190E+01 -.493E-04 -.484E-04 -.381E-04 -.417E+02 0.650E+02 -.195E+02 0.459E+02 -.712E+02 0.214E+02 -.420E+01 0.609E+01 -.190E+01 0.493E-04 -.485E-04 0.381E-04 -.417E+02 -.650E+02 -.195E+02 0.459E+02 0.712E+02 0.214E+02 -.420E+01 -.609E+01 -.190E+01 0.493E-04 0.484E-04 0.381E-04 0.417E+02 -.650E+02 0.195E+02 -.459E+02 0.712E+02 -.214E+02 0.420E+01 -.609E+01 0.190E+01 -.493E-04 0.485E-04 -.381E-04 -.626E+02 -.187E+02 0.470E+02 0.696E+02 0.183E+02 -.506E+02 -.697E+01 0.361E+00 0.362E+01 0.160E-03 0.212E-03 0.108E-03 0.626E+02 -.187E+02 -.470E+02 -.696E+02 0.183E+02 0.506E+02 0.697E+01 0.361E+00 -.362E+01 -.160E-03 0.212E-03 -.108E-03 0.626E+02 0.187E+02 -.470E+02 -.696E+02 -.183E+02 0.506E+02 0.697E+01 -.361E+00 -.362E+01 -.160E-03 -.212E-03 -.108E-03 -.626E+02 0.187E+02 0.470E+02 0.696E+02 -.183E+02 -.506E+02 -.697E+01 -.361E+00 0.362E+01 0.160E-03 -.212E-03 0.108E-03 -.195E+02 -.455E+02 -.240E+02 0.208E+02 0.490E+02 0.309E+02 -.133E+01 -.353E+01 -.689E+01 -.129E-03 0.268E-03 0.674E-04 0.195E+02 -.455E+02 0.240E+02 -.208E+02 0.490E+02 -.309E+02 0.133E+01 -.353E+01 0.689E+01 0.129E-03 0.268E-03 -.674E-04 0.195E+02 0.455E+02 0.240E+02 -.208E+02 -.490E+02 -.309E+02 0.133E+01 0.353E+01 0.689E+01 0.129E-03 -.268E-03 -.674E-04 -.195E+02 0.455E+02 -.240E+02 0.208E+02 -.490E+02 0.309E+02 -.133E+01 0.353E+01 -.689E+01 -.129E-03 -.268E-03 0.674E-04 -.530E+02 0.267E+02 0.651E+02 0.586E+02 -.272E+02 -.713E+02 -.563E+01 0.454E+00 0.618E+01 -.374E-03 0.202E-03 -.455E-04 0.530E+02 0.267E+02 -.651E+02 -.586E+02 -.272E+02 0.713E+02 0.563E+01 0.454E+00 -.618E+01 0.374E-03 0.202E-03 0.455E-04 0.530E+02 -.267E+02 -.651E+02 -.586E+02 0.272E+02 0.713E+02 0.563E+01 -.454E+00 -.618E+01 0.374E-03 -.202E-03 0.455E-04 -.530E+02 -.267E+02 0.651E+02 0.586E+02 0.272E+02 -.713E+02 -.563E+01 -.454E+00 0.618E+01 -.374E-03 -.202E-03 -.455E-04 -.306E+02 0.493E+02 -.237E+02 0.333E+02 -.533E+02 0.301E+02 -.266E+01 0.394E+01 -.638E+01 0.882E-04 -.189E-03 -.454E-03 0.306E+02 0.493E+02 0.237E+02 -.333E+02 -.533E+02 -.301E+02 0.266E+01 0.394E+01 0.638E+01 -.881E-04 -.189E-03 0.454E-03 0.306E+02 -.493E+02 0.237E+02 -.333E+02 0.533E+02 -.301E+02 0.266E+01 -.394E+01 0.638E+01 -.882E-04 0.189E-03 0.454E-03 -.306E+02 -.493E+02 -.237E+02 0.333E+02 0.533E+02 0.301E+02 -.266E+01 -.394E+01 -.638E+01 0.881E-04 0.189E-03 -.454E-03 -.293E+01 0.802E+02 -.267E+01 0.364E+01 -.880E+02 0.203E+01 -.740E+00 0.769E+01 0.629E+00 0.119E-03 -.165E-03 0.717E-04 0.293E+01 0.802E+02 0.267E+01 -.364E+01 -.880E+02 -.203E+01 0.740E+00 0.769E+01 -.629E+00 -.119E-03 -.165E-03 -.717E-04 0.293E+01 -.802E+02 0.267E+01 -.364E+01 0.880E+02 -.203E+01 0.740E+00 -.769E+01 -.629E+00 -.119E-03 0.165E-03 -.717E-04 -.293E+01 -.802E+02 -.267E+01 0.364E+01 0.880E+02 0.203E+01 -.740E+00 -.769E+01 0.629E+00 0.119E-03 0.165E-03 0.717E-04 0.463E+02 -.109E+02 0.212E+02 -.531E+02 0.126E+02 -.250E+02 0.677E+01 -.180E+01 0.380E+01 0.153E-06 0.121E-03 0.145E-03 -.463E+02 -.109E+02 -.212E+02 0.531E+02 0.126E+02 0.250E+02 -.677E+01 -.180E+01 -.380E+01 -.147E-06 0.121E-03 -.145E-03 -.463E+02 0.109E+02 -.212E+02 0.531E+02 -.126E+02 0.250E+02 -.677E+01 0.180E+01 -.380E+01 -.153E-06 -.121E-03 -.145E-03 0.463E+02 0.109E+02 0.212E+02 -.531E+02 -.126E+02 -.250E+02 0.677E+01 0.180E+01 0.380E+01 0.147E-06 -.121E-03 0.145E-03 -.594E+02 0.856E-06 0.156E+02 0.664E+02 0.169E-06 -.180E+02 -.708E+01 0.133E-11 0.246E+01 -.585E-03 -.116E-07 -.207E-03 0.594E+02 -.856E-06 -.156E+02 -.664E+02 -.169E-06 0.180E+02 0.708E+01 -.133E-11 -.246E+01 0.585E-03 0.116E-07 0.207E-03 0.135E+02 -.574E-07 -.801E+02 -.139E+02 -.120E-07 0.883E+02 0.436E+00 -.442E-11 -.814E+01 -.932E-04 -.638E-08 0.651E-04 -.135E+02 0.574E-07 0.801E+02 0.139E+02 0.120E-07 -.883E+02 -.436E+00 0.442E-11 0.814E+01 0.932E-04 0.638E-08 -.651E-04 ----------------------------------------------------------------------------------------------- -.233E-09 -.425E-10 0.551E-10 0.322E-12 -.329E-12 -.142E-12 0.169E-13 -.104E-13 -.160E-13 0.947E-11 -.210E-10 0.246E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43764 0.00000 3.87084 0.017379 -0.000000 -0.002119 5.53782 0.00000 5.47566 -0.017379 0.000000 0.002119 2.92847 0.00000 8.85329 -0.002433 0.000000 0.002455 16.04699 0.00000 0.49322 0.002433 -0.000000 -0.002455 23.00923 4.92642 7.78756 0.003093 0.003559 -0.003001 15.86578 4.92642 1.34100 -0.003093 0.003559 0.003001 5.91600 3.08369 1.44998 -0.003093 -0.003559 0.003001 13.05945 3.08369 7.89653 0.003093 -0.003559 -0.003001 9.48773 0.00000 4.67325 0.000000 -0.000000 0.000000 0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.51284 4.00505 4.72774 0.000000 -0.000000 0.000000 14.46262 4.00505 4.61877 0.000000 -0.000000 0.000000 19.70470 4.01473 2.14427 -0.006426 -0.034821 0.009160 19.17031 4.01473 6.98429 0.006426 -0.034821 -0.009160 9.22053 3.99538 7.09326 0.006426 0.034821 -0.009160 9.75492 3.99538 2.25324 -0.006426 0.034821 0.009160 21.33676 5.26831 4.71054 -0.017862 -0.012901 0.006359 17.53824 5.26831 4.41802 0.017862 -0.012901 -0.006359 7.58847 2.74180 4.52700 0.017862 0.012901 -0.006359 11.38699 2.74180 4.81951 -0.017862 0.012901 0.006359 17.04470 2.74990 9.25507 0.014235 -0.017542 0.008519 21.83031 2.74990 -0.12651 -0.014235 -0.017542 -0.008519 11.88054 5.26021 -0.01754 -0.014235 0.017542 -0.008519 7.09492 5.26021 9.36404 0.014235 0.017542 0.008519 3.90620 0.00000 2.54391 0.009354 0.000000 0.008766 15.06926 0.00000 6.80259 -0.009354 -0.000000 -0.008766 2.23844 0.00000 5.75903 0.023542 0.000000 0.007174 16.73702 0.00000 3.58747 -0.023542 -0.000000 -0.007174 23.43306 6.21852 1.02745 -0.012893 0.000730 -0.008068 15.44194 6.21852 8.10111 0.012893 0.000730 0.008068 5.49217 1.79159 8.21009 0.012893 -0.000730 0.008068 13.48329 1.79159 1.13642 -0.012893 -0.000730 -0.008068 20.44294 3.86336 8.56861 0.011896 0.001236 -0.004896 18.43207 3.86336 0.55995 -0.011896 0.001236 0.004896 8.48229 4.14675 0.66893 -0.011896 -0.001236 0.004896 10.49316 4.14675 8.67758 0.011896 -0.001236 -0.004896 20.92971 4.15992 3.81973 0.008401 -0.006387 -0.014200 17.94530 4.15992 5.30883 -0.008401 -0.006387 0.014200 7.99552 3.85019 5.41780 -0.008401 0.006387 0.014200 10.97994 3.85019 3.92870 0.008401 0.006387 -0.014200 20.75204 5.08312 6.05305 0.020804 0.015423 0.011575 18.12296 5.08312 3.07551 -0.020804 0.015423 -0.011575 8.17319 2.92699 3.18448 -0.020804 -0.015423 -0.011575 10.80227 2.92699 6.16202 0.020804 -0.015423 0.011575 20.89252 6.58070 4.11959 0.007632 0.002414 0.000435 17.98248 6.58070 5.00897 -0.007632 0.002414 -0.000435 8.03271 1.42941 5.11795 -0.007632 -0.002414 -0.000435 10.94275 1.42941 4.22856 0.007632 -0.002414 0.000435 20.38416 1.45107 8.86138 0.015857 0.007417 -0.001228 18.49085 1.45107 0.26718 -0.015857 0.007417 0.001228 8.54107 6.55904 0.37615 -0.015857 -0.007417 0.001228 10.43439 6.55904 8.97036 0.015857 -0.007417 -0.001228 21.29426 2.95161 1.25109 0.009653 0.000083 -0.001958 17.58075 2.95161 7.87747 -0.009653 0.000083 0.001958 7.63097 5.05850 7.98644 -0.009653 -0.000083 0.001958 11.34448 5.05850 1.36006 0.009653 -0.000083 -0.001958 22.82402 5.33969 4.81574 -0.029566 0.008875 0.006811 16.05098 5.33969 4.31282 0.029566 0.008875 -0.006811 6.10121 2.67042 4.42179 0.029566 -0.008875 -0.006811 12.87425 2.67042 4.92471 -0.029566 -0.008875 0.006811 3.40112 2.68933 0.10925 -0.033016 0.006661 -0.001594 15.57434 2.68933 9.23726 0.033016 0.006661 0.001594 25.52411 5.32078 9.12828 0.033016 -0.006661 0.001594 13.35089 5.32078 0.00028 -0.033016 -0.006661 -0.001594 0.75461 0.00000 1.93413 -0.039402 -0.000000 -0.029752 18.22085 0.00000 7.41238 0.039402 0.000000 0.029752 10.01638 0.00000 6.63326 -0.006720 0.000000 0.006737 8.95908 0.00000 2.71325 0.006720 -0.000000 -0.006737 3.64331 2.73129 6.10578 -0.008065 0.010479 -0.004901 15.33215 2.73129 3.24073 0.008065 0.010479 0.004901 25.28193 5.27882 3.13176 0.008065 -0.010479 0.004901 13.59308 5.27882 5.99680 -0.008065 -0.010479 -0.004901 20.43261 5.83402 1.48184 -0.001685 0.010544 -0.009601 18.44240 5.83402 7.64671 0.001685 0.010544 0.009601 8.49262 2.17609 7.75569 0.001685 -0.010544 0.009601 10.48283 2.17609 1.59082 -0.001685 -0.010544 -0.009601 19.82320 2.18766 6.21024 0.001249 0.047543 0.011937 19.05181 2.18766 2.91832 -0.001249 0.047543 -0.011937 9.10203 5.82245 3.02729 -0.001249 -0.047543 -0.011937 9.87342 5.82245 6.31921 0.001249 -0.047543 0.011937 3.60889 2.99996 3.18329 0.007583 0.004655 0.007170 15.36657 2.99996 6.16322 -0.007583 0.004655 -0.007170 25.31634 5.01015 6.05425 -0.007583 -0.004655 -0.007170 13.55866 5.01015 3.07431 0.007583 -0.004655 0.007170 12.28600 0.00000 7.91863 -0.013351 -0.000000 -0.013920 6.68945 0.00000 1.42787 0.013351 0.000000 0.013920 1.72192 0.00000 2.10783 0.037301 0.000000 0.002980 17.25354 0.00000 7.23867 -0.037301 -0.000000 -0.002980 0.32543 0.00000 2.80509 -0.030188 0.000000 0.032030 18.65002 0.00000 6.54142 0.030188 -0.000000 -0.032030 10.93048 0.00000 7.03683 0.030659 -0.000000 -0.018552 8.04498 0.00000 2.30967 -0.030659 0.000000 0.018552 9.42102 0.00000 7.40052 -0.027345 0.000000 0.010778 9.55444 0.00000 1.94599 0.027345 -0.000000 -0.010778 4.25912 2.43424 6.84343 -0.001396 -0.010189 0.001818 14.71634 2.43424 2.50307 0.001396 -0.010189 -0.001818 24.66611 5.57587 2.39410 0.001396 0.010189 -0.001818 14.20890 5.57587 6.73446 -0.001396 0.010189 0.001818 3.11107 1.92796 5.86934 0.008325 -0.004312 0.011147 15.86439 1.92796 3.47716 -0.008325 -0.004312 -0.011147 25.81417 6.08215 3.36819 -0.008325 0.004312 -0.011147 13.06084 6.08215 5.76037 0.008325 0.004312 0.011147 21.32011 5.79129 1.04876 0.012422 -0.004693 -0.010359 17.55490 5.79129 8.07980 -0.012422 -0.004693 0.010359 7.60512 2.21882 8.18877 -0.012422 0.004693 0.010359 11.37033 2.21882 1.15774 0.012422 0.004693 -0.010359 20.62182 6.27459 2.34622 -0.009234 0.008119 0.009640 18.25319 6.27459 6.78234 0.009234 0.008119 -0.009640 8.30341 1.73552 6.89131 0.009234 -0.008119 -0.009640 10.67204 1.73552 2.45519 -0.009234 -0.008119 0.009640 20.49681 2.13104 5.50725 -0.012959 -0.001142 0.014800 18.37820 2.13104 3.62131 0.012959 -0.001142 -0.014800 8.42842 5.87906 3.73028 0.012959 0.001142 -0.014800 10.54703 5.87906 5.61623 -0.012959 0.001142 0.014800 20.17698 1.69768 6.99080 0.019830 -0.014470 -0.025536 18.69802 1.69768 2.13776 -0.019830 -0.014470 0.025536 8.74825 6.31243 2.24673 -0.019830 0.014470 0.025536 10.22721 6.31243 7.09977 0.019830 0.014470 -0.025536 3.69488 2.01835 3.09709 -0.004319 -0.011798 0.002216 15.28058 2.01835 6.24941 0.004319 -0.011798 -0.002216 25.23036 5.99176 6.14044 0.004319 0.011798 -0.002216 13.64465 5.99176 2.98812 -0.004319 0.011798 0.002216 22.66772 3.21019 2.49243 0.003932 -0.001195 0.005845 16.20728 3.21019 6.63613 -0.003932 -0.001195 -0.005845 6.25751 4.79992 6.74510 -0.003932 0.001195 -0.005845 12.71795 4.79992 2.60140 0.003932 0.001195 0.005845 13.23289 0.00000 7.62090 0.006253 0.000000 0.002885 5.74257 0.00000 1.72560 -0.006253 -0.000000 -0.002885 12.26088 0.00000 8.89910 0.014551 0.000000 0.001038 6.71458 0.00000 0.44741 -0.014551 -0.000000 -0.001038 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7335657881 eV energy without entropy= -689.7335657881 energy(sigma->0) = -689.73356579 d Force = 0.1020305E-02[ 0.840E-03, 0.120E-02] d Energy = 0.1118695E-02-0.984E-04 d Force =-0.1982696E+01[-0.198E+01,-0.198E+01] d Ewald =-0.2305866E+01 0.323E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3687103E-02 (-0.3282036E+00) number of electron 560.0000013 magnetization augmentation part 35.0961390 magnetization free energy = -0.677343496806E+03 energy without entropy= -0.677343496806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.6262978E-02 (-0.7281590E-02) number of electron 560.0000013 magnetization augmentation part 35.0940624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8749 0.8749 free energy = -0.677349759785E+03 energy without entropy= -0.677349759785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4903045E-03 (-0.1235389E-03) number of electron 560.0000013 magnetization augmentation part 35.0942160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 1.0293 1.9669 free energy = -0.677349269480E+03 energy without entropy= -0.677349269480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1882494E-03 (-0.1286030E-03) number of electron 560.0000013 magnetization augmentation part 35.0949488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 2.1759 1.0283 0.9093 free energy = -0.677349081231E+03 energy without entropy= -0.677349081231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.2656394E-05 (-0.2099233E-04) number of electron 560.0000013 magnetization augmentation part 35.0946850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3496 2.4243 1.0892 1.0892 0.7959 free energy = -0.677349083887E+03 energy without entropy= -0.677349083887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.1178494E-05 (-0.2579276E-05) number of electron 560.0000013 magnetization augmentation part 35.0946850 magnetization free energy = -0.677349085066E+03 energy without entropy= -0.677349085066E+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 -35.4947 2 -35.4947 3 -35.1207 4 -35.1207 5 -35.0411 6 -35.0411 7 -35.0411 8 -35.0411 9 -39.1101 10 -39.1571 11 -39.0335 12 -39.0335 13 -39.0353 14 -39.0353 15 -39.0353 16 -39.0353 17 -95.1289 18 -95.1289 19 -95.1289 20 -95.1289 21 -94.8500 22 -94.8500 23 -94.8500 24 -94.8500 25 -93.8599 26 -93.8599 27 -93.3173 28 -93.3173 29 -93.2302 30 -93.2302 31 -93.2302 32 -93.2302 33 -74.4135 34 -74.4135 35 -74.4135 36 -74.4135 37 -74.6203 38 -74.6203 39 -74.6203 40 -74.6203 41 -74.6134 42 -74.6135 43 -74.6134 44 -74.6135 45 -74.8093 46 -74.8093 47 -74.8093 48 -74.8093 49 -74.5742 50 -74.5742 51 -74.5742 52 -74.5742 53 -74.5118 54 -74.5118 55 -74.5118 56 -74.5118 57 -74.7100 58 -74.7100 59 -74.7100 60 -74.7100 61 -74.1862 62 -74.1862 63 -74.1862 64 -74.1862 65 -75.1789 66 -75.1789 67 -74.8692 68 -74.8692 69 -75.0833 70 -75.0833 71 -75.0833 72 -75.0833 73 -74.8589 74 -74.8589 75 -74.8589 76 -74.8589 77 -75.2910 78 -75.2910 79 -75.2910 80 -75.2910 81 -75.1115 82 -75.1115 83 -75.1115 84 -75.1115 85 -75.0604 86 -75.0604 87 -38.7203 88 -38.7203 89 -39.0680 90 -39.0680 91 -38.0202 92 -38.0202 93 -38.9535 94 -38.9535 95 -38.2358 96 -38.2358 97 -38.2358 98 -38.2358 99 -38.5512 100 -38.5512 101 -38.5512 102 -38.5512 103 -38.2686 104 -38.2686 105 -38.2686 106 -38.2686 107 -38.4922 108 -38.4922 109 -38.4922 110 -38.4922 111 -39.0505 112 -39.0505 113 -39.0505 114 -39.0505 115 -38.7415 116 -38.7415 117 -38.7415 118 -38.7415 119 -38.6071 120 -38.6071 121 -38.6071 122 -38.6071 123 -38.4567 124 -38.4567 125 -38.4567 126 -38.4567 127 -38.5669 128 -38.5669 129 -38.7337 130 -38.7337 E-fermi : -0.2321 XC(G=0): -8.5472 alpha+bet : -7.7357 Fermi energy: -0.2321255956 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2120 2.00000 2 -28.2120 2.00000 3 -27.8555 2.00000 4 -27.8555 2.00000 5 -27.7712 2.00000 6 -27.7712 2.00000 7 -27.7650 2.00000 8 -27.7649 2.00000 9 -23.5643 2.00000 10 -23.5555 2.00000 11 -23.4993 2.00000 12 -23.4963 2.00000 13 -23.2542 2.00000 14 -23.2487 2.00000 15 -23.1941 2.00000 16 -23.1897 2.00000 17 -20.0640 2.00000 18 -20.0374 2.00000 19 -19.9977 2.00000 20 -19.9730 2.00000 21 -19.9279 2.00000 22 -19.9061 2.00000 23 -19.8846 2.00000 24 -19.8806 2.00000 25 -19.8230 2.00000 26 -19.8035 2.00000 27 -19.7884 2.00000 28 -19.7880 2.00000 29 -19.6980 2.00000 30 -19.6921 2.00000 31 -19.6852 2.00000 32 -19.6818 2.00000 33 -19.6741 2.00000 34 -19.6512 2.00000 35 -19.6417 2.00000 36 -19.6340 2.00000 37 -19.4171 2.00000 38 -19.3766 2.00000 39 -19.3698 2.00000 40 -19.3606 2.00000 41 -19.3263 2.00000 42 -19.3252 2.00000 43 -19.3035 2.00000 44 -19.2996 2.00000 45 -19.2808 2.00000 46 -19.2787 2.00000 47 -19.2270 2.00000 48 -19.2195 2.00000 49 -19.1991 2.00000 50 -19.1563 2.00000 51 -19.0936 2.00000 52 -19.0813 2.00000 53 -19.0774 2.00000 54 -19.0627 2.00000 55 -19.0180 2.00000 56 -19.0154 2.00000 57 -19.0096 2.00000 58 -18.9980 2.00000 59 -18.9653 2.00000 60 -18.9377 2.00000 61 -18.9050 2.00000 62 -18.8741 2.00000 63 -13.5164 2.00000 64 -13.5150 2.00000 65 -12.9847 2.00000 66 -12.9794 2.00000 67 -12.8992 2.00000 68 -12.8969 2.00000 69 -12.8494 2.00000 70 -12.8463 2.00000 71 -11.7148 2.00000 72 -11.7148 2.00000 73 -11.7132 2.00000 74 -11.7114 2.00000 75 -11.6865 2.00000 76 -11.6863 2.00000 77 -11.3893 2.00000 78 -11.3843 2.00000 79 -11.3625 2.00000 80 -11.3601 2.00000 81 -11.3570 2.00000 82 -11.3541 2.00000 83 -11.3401 2.00000 84 -11.3389 2.00000 85 -11.3143 2.00000 86 -11.3117 2.00000 87 -11.2865 2.00000 88 -11.2822 2.00000 89 -11.2602 2.00000 90 -11.2568 2.00000 91 -11.2557 2.00000 92 -11.2550 2.00000 93 -11.2449 2.00000 94 -11.2428 2.00000 95 -9.5984 2.00000 96 -9.4287 2.00000 97 -9.3923 2.00000 98 -9.2374 2.00000 99 -9.2244 2.00000 100 -9.0011 2.00000 101 -8.9898 2.00000 102 -8.8411 2.00000 103 -8.1175 2.00000 104 -7.9870 2.00000 105 -7.9089 2.00000 106 -7.8533 2.00000 107 -7.8353 2.00000 108 -7.8217 2.00000 109 -7.7744 2.00000 110 -7.7436 2.00000 111 -7.7433 2.00000 112 -7.6400 2.00000 113 -7.6350 2.00000 114 -7.6070 2.00000 115 -7.5785 2.00000 116 -7.5624 2.00000 117 -7.5370 2.00000 118 -7.5000 2.00000 119 -7.4679 2.00000 120 -7.4571 2.00000 121 -7.4081 2.00000 122 -7.3243 2.00000 123 -7.3201 2.00000 124 -7.2063 2.00000 125 -7.1303 2.00000 126 -7.1227 2.00000 127 -7.0950 2.00000 128 -7.0149 2.00000 129 -6.9169 2.00000 130 -6.8773 2.00000 131 -6.7802 2.00000 132 -6.7687 2.00000 133 -6.7423 2.00000 134 -6.7228 2.00000 135 -6.6792 2.00000 136 -6.6385 2.00000 137 -6.5202 2.00000 138 -6.5163 2.00000 139 -6.5136 2.00000 140 -6.3897 2.00000 141 -6.3720 2.00000 142 -6.3628 2.00000 143 -6.2412 2.00000 144 -6.2332 2.00000 145 -6.0871 2.00000 146 -6.0846 2.00000 147 -5.8997 2.00000 148 -5.8603 2.00000 149 -5.4928 2.00000 150 -5.4555 2.00000 151 -5.3263 2.00000 152 -5.3070 2.00000 153 -5.0867 2.00000 154 -5.0319 2.00000 155 -5.0225 2.00000 156 -4.9681 2.00000 157 -4.9614 2.00000 158 -4.8046 2.00000 159 -4.6825 2.00000 160 -4.6715 2.00000 161 -4.6671 2.00000 162 -4.5895 2.00000 163 -4.5453 2.00000 164 -4.5048 2.00000 165 -4.4910 2.00000 166 -4.4494 2.00000 167 -4.3064 2.00000 168 -4.2934 2.00000 169 -3.9379 2.00000 170 -3.8560 2.00000 171 -3.8301 2.00000 172 -3.7921 2.00000 173 -3.7590 2.00000 174 -3.7339 2.00000 175 -3.6566 2.00000 176 -3.6198 2.00000 177 -3.6146 2.00000 178 -3.5789 2.00000 179 -3.5433 2.00000 180 -3.4891 2.00000 181 -3.4031 2.00000 182 -3.3941 2.00000 183 -3.3902 2.00000 184 -3.3768 2.00000 185 -3.3360 2.00000 186 -3.3193 2.00000 187 -3.2969 2.00000 188 -3.2583 2.00000 189 -3.2555 2.00000 190 -3.2345 2.00000 191 -3.1771 2.00000 192 -3.1274 2.00000 193 -3.1125 2.00000 194 -3.0858 2.00000 195 -3.0526 2.00000 196 -2.9815 2.00000 197 -2.9698 2.00000 198 -2.9604 2.00000 199 -2.9454 2.00000 200 -2.8914 2.00000 201 -2.8735 2.00000 202 -2.8089 2.00000 203 -2.7370 2.00000 204 -2.7290 2.00000 205 -2.7193 2.00000 206 -2.6861 2.00000 207 -2.6693 2.00000 208 -2.6567 2.00000 209 -2.5459 2.00000 210 -2.5280 2.00000 211 -2.4296 2.00000 212 -2.3983 2.00000 213 -2.3919 2.00000 214 -2.3824 2.00000 215 -2.3177 2.00000 216 -2.3083 2.00000 217 -2.3007 2.00000 218 -2.2480 2.00000 219 -2.2102 2.00000 220 -2.1511 2.00000 221 -2.0857 2.00000 222 -2.0825 2.00000 223 -2.0656 2.00000 224 -1.9261 2.00000 225 -1.9236 2.00000 226 -1.9164 2.00000 227 -1.9033 2.00000 228 -1.8770 2.00000 229 -1.6806 2.00000 230 -1.6770 2.00000 231 -1.6698 2.00000 232 -1.6560 2.00000 233 -1.6211 2.00000 234 -1.6156 2.00000 235 -1.5433 2.00000 236 -1.5126 2.00000 237 -1.4280 2.00000 238 -1.4254 2.00000 239 -1.4109 2.00000 240 -1.3527 2.00000 241 -1.3197 2.00000 242 -1.3090 2.00000 243 -1.3078 2.00000 244 -1.3028 2.00000 245 -1.2673 2.00000 246 -1.2259 2.00000 247 -1.2167 2.00000 248 -1.1987 2.00000 249 -1.1901 2.00000 250 -1.1706 2.00000 251 -1.1392 2.00000 252 -1.1083 2.00000 253 -1.1037 2.00000 254 -1.0765 2.00000 255 -1.0764 2.00000 256 -1.0598 2.00000 257 -1.0438 2.00000 258 -1.0286 2.00000 259 -1.0145 2.00000 260 -1.0081 2.00000 261 -0.9873 2.00000 262 -0.9851 2.00000 263 -0.9812 2.00000 264 -0.9778 2.00000 265 -0.9643 2.00000 266 -0.9512 2.00000 267 -0.8994 2.00000 268 -0.8952 2.00000 269 -0.8675 2.00000 270 -0.8518 2.00000 271 -0.8097 2.00000 272 -0.8095 2.00000 273 -0.8004 2.00000 274 -0.7658 2.00000 275 -0.7021 2.00000 276 -0.6997 2.00000 277 -0.6981 2.00000 278 -0.6960 2.00000 279 -0.4988 2.00000 280 -0.4879 2.00000 281 4.4783 0.00000 282 5.6126 0.00000 283 5.7940 0.00000 284 6.1132 0.00000 285 6.2194 0.00000 286 6.3810 0.00000 287 6.4446 0.00000 288 6.5011 0.00000 289 6.6480 0.00000 290 6.7484 0.00000 291 6.8411 0.00000 292 6.9369 0.00000 293 6.9871 0.00000 294 7.0240 0.00000 295 7.1599 0.00000 296 7.1823 0.00000 297 7.1859 0.00000 298 7.2673 0.00000 299 7.3991 0.00000 300 7.4856 0.00000 301 7.5055 0.00000 302 7.5182 0.00000 303 7.5867 0.00000 304 7.5883 0.00000 305 7.6063 0.00000 306 7.6164 0.00000 307 7.6348 0.00000 308 7.7428 0.00000 309 7.7622 0.00000 310 7.7965 0.00000 311 7.8208 0.00000 312 7.8422 0.00000 313 7.8747 0.00000 314 7.9529 0.00000 315 7.9595 0.00000 316 7.9664 0.00000 317 8.0012 0.00000 318 8.0024 0.00000 319 8.0410 0.00000 320 8.0681 0.00000 321 8.0858 0.00000 322 8.1175 0.00000 323 8.1462 0.00000 324 8.2293 0.00000 325 8.2633 0.00000 326 8.2696 0.00000 327 8.2800 0.00000 328 8.3144 0.00000 329 8.3769 0.00000 330 8.4182 0.00000 331 8.4650 0.00000 332 8.5018 0.00000 333 8.5231 0.00000 334 8.5274 0.00000 335 8.5300 0.00000 336 8.5709 0.00000 337 8.6083 0.00000 338 8.6167 0.00000 339 8.7095 0.00000 340 8.7237 0.00000 341 8.7555 0.00000 342 8.7703 0.00000 343 8.7864 0.00000 344 8.8023 0.00000 345 8.8028 0.00000 346 8.8642 0.00000 347 8.9021 0.00000 348 8.9503 0.00000 349 8.9535 0.00000 350 9.0385 0.00000 351 9.0459 0.00000 352 9.0632 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2120 2.00000 2 -28.2120 2.00000 3 -27.8555 2.00000 4 -27.8555 2.00000 5 -27.7712 2.00000 6 -27.7712 2.00000 7 -27.7649 2.00000 8 -27.7649 2.00000 9 -23.5636 2.00000 10 -23.5562 2.00000 11 -23.5001 2.00000 12 -23.4955 2.00000 13 -23.2546 2.00000 14 -23.2482 2.00000 15 -23.1937 2.00000 16 -23.1902 2.00000 17 -20.0639 2.00000 18 -20.0367 2.00000 19 -19.9981 2.00000 20 -19.9748 2.00000 21 -19.9258 2.00000 22 -19.9042 2.00000 23 -19.8845 2.00000 24 -19.8826 2.00000 25 -19.8236 2.00000 26 -19.8038 2.00000 27 -19.7890 2.00000 28 -19.7880 2.00000 29 -19.6966 2.00000 30 -19.6936 2.00000 31 -19.6884 2.00000 32 -19.6786 2.00000 33 -19.6724 2.00000 34 -19.6535 2.00000 35 -19.6378 2.00000 36 -19.6363 2.00000 37 -19.4149 2.00000 38 -19.3783 2.00000 39 -19.3700 2.00000 40 -19.3622 2.00000 41 -19.3305 2.00000 42 -19.3215 2.00000 43 -19.3023 2.00000 44 -19.3010 2.00000 45 -19.2809 2.00000 46 -19.2763 2.00000 47 -19.2338 2.00000 48 -19.2158 2.00000 49 -19.1914 2.00000 50 -19.1618 2.00000 51 -19.0926 2.00000 52 -19.0814 2.00000 53 -19.0772 2.00000 54 -19.0635 2.00000 55 -19.0178 2.00000 56 -19.0156 2.00000 57 -19.0102 2.00000 58 -18.9972 2.00000 59 -18.9654 2.00000 60 -18.9375 2.00000 61 -18.9049 2.00000 62 -18.8743 2.00000 63 -13.5157 2.00000 64 -13.5157 2.00000 65 -12.9824 2.00000 66 -12.9818 2.00000 67 -12.8983 2.00000 68 -12.8979 2.00000 69 -12.8479 2.00000 70 -12.8475 2.00000 71 -11.7151 2.00000 72 -11.7147 2.00000 73 -11.7126 2.00000 74 -11.7119 2.00000 75 -11.6864 2.00000 76 -11.6863 2.00000 77 -11.3872 2.00000 78 -11.3870 2.00000 79 -11.3631 2.00000 80 -11.3629 2.00000 81 -11.3525 2.00000 82 -11.3524 2.00000 83 -11.3412 2.00000 84 -11.3408 2.00000 85 -11.3128 2.00000 86 -11.3127 2.00000 87 -11.2843 2.00000 88 -11.2842 2.00000 89 -11.2589 2.00000 90 -11.2585 2.00000 91 -11.2556 2.00000 92 -11.2554 2.00000 93 -11.2437 2.00000 94 -11.2437 2.00000 95 -9.5866 2.00000 96 -9.4596 2.00000 97 -9.3774 2.00000 98 -9.2595 2.00000 99 -9.1732 2.00000 100 -9.0541 2.00000 101 -8.9575 2.00000 102 -8.8472 2.00000 103 -8.1082 2.00000 104 -7.9888 2.00000 105 -7.9449 2.00000 106 -7.8366 2.00000 107 -7.8274 2.00000 108 -7.8151 2.00000 109 -7.7677 2.00000 110 -7.7672 2.00000 111 -7.6985 2.00000 112 -7.6983 2.00000 113 -7.5888 2.00000 114 -7.5851 2.00000 115 -7.5767 2.00000 116 -7.5707 2.00000 117 -7.5327 2.00000 118 -7.5289 2.00000 119 -7.4655 2.00000 120 -7.4563 2.00000 121 -7.3954 2.00000 122 -7.3408 2.00000 123 -7.2835 2.00000 124 -7.2206 2.00000 125 -7.1514 2.00000 126 -7.1247 2.00000 127 -7.0993 2.00000 128 -7.0865 2.00000 129 -6.8591 2.00000 130 -6.8501 2.00000 131 -6.8100 2.00000 132 -6.7702 2.00000 133 -6.7325 2.00000 134 -6.6855 2.00000 135 -6.6803 2.00000 136 -6.6373 2.00000 137 -6.5645 2.00000 138 -6.5261 2.00000 139 -6.4915 2.00000 140 -6.3905 2.00000 141 -6.3758 2.00000 142 -6.3616 2.00000 143 -6.2371 2.00000 144 -6.2349 2.00000 145 -6.0936 2.00000 146 -6.0761 2.00000 147 -5.8917 2.00000 148 -5.8688 2.00000 149 -5.4809 2.00000 150 -5.4627 2.00000 151 -5.3468 2.00000 152 -5.3035 2.00000 153 -5.0635 2.00000 154 -5.0491 2.00000 155 -5.0211 2.00000 156 -4.9745 2.00000 157 -4.8917 2.00000 158 -4.8640 2.00000 159 -4.6915 2.00000 160 -4.6813 2.00000 161 -4.6067 2.00000 162 -4.5869 2.00000 163 -4.5433 2.00000 164 -4.5354 2.00000 165 -4.4828 2.00000 166 -4.4723 2.00000 167 -4.3142 2.00000 168 -4.2900 2.00000 169 -3.9482 2.00000 170 -3.8702 2.00000 171 -3.8097 2.00000 172 -3.7894 2.00000 173 -3.7543 2.00000 174 -3.7286 2.00000 175 -3.6758 2.00000 176 -3.6545 2.00000 177 -3.5838 2.00000 178 -3.5745 2.00000 179 -3.5436 2.00000 180 -3.5118 2.00000 181 -3.3992 2.00000 182 -3.3952 2.00000 183 -3.3749 2.00000 184 -3.3609 2.00000 185 -3.3168 2.00000 186 -3.3151 2.00000 187 -3.2983 2.00000 188 -3.2890 2.00000 189 -3.2508 2.00000 190 -3.2277 2.00000 191 -3.1853 2.00000 192 -3.1093 2.00000 193 -3.1027 2.00000 194 -3.0740 2.00000 195 -3.0525 2.00000 196 -3.0212 2.00000 197 -3.0133 2.00000 198 -2.9639 2.00000 199 -2.9230 2.00000 200 -2.8681 2.00000 201 -2.8411 2.00000 202 -2.8272 2.00000 203 -2.7258 2.00000 204 -2.7252 2.00000 205 -2.7047 2.00000 206 -2.6912 2.00000 207 -2.6759 2.00000 208 -2.6608 2.00000 209 -2.5557 2.00000 210 -2.5214 2.00000 211 -2.4218 2.00000 212 -2.4191 2.00000 213 -2.3682 2.00000 214 -2.3613 2.00000 215 -2.3190 2.00000 216 -2.3143 2.00000 217 -2.3052 2.00000 218 -2.2721 2.00000 219 -2.2350 2.00000 220 -2.1264 2.00000 221 -2.1004 2.00000 222 -2.0728 2.00000 223 -2.0515 2.00000 224 -1.9332 2.00000 225 -1.9287 2.00000 226 -1.9199 2.00000 227 -1.8988 2.00000 228 -1.8879 2.00000 229 -1.6795 2.00000 230 -1.6770 2.00000 231 -1.6566 2.00000 232 -1.6465 2.00000 233 -1.6369 2.00000 234 -1.5873 2.00000 235 -1.5335 2.00000 236 -1.5324 2.00000 237 -1.4430 2.00000 238 -1.4304 2.00000 239 -1.4044 2.00000 240 -1.3427 2.00000 241 -1.3425 2.00000 242 -1.3160 2.00000 243 -1.2907 2.00000 244 -1.2865 2.00000 245 -1.2587 2.00000 246 -1.2375 2.00000 247 -1.2222 2.00000 248 -1.2175 2.00000 249 -1.1828 2.00000 250 -1.1528 2.00000 251 -1.1496 2.00000 252 -1.1111 2.00000 253 -1.1080 2.00000 254 -1.1077 2.00000 255 -1.0670 2.00000 256 -1.0669 2.00000 257 -1.0542 2.00000 258 -1.0210 2.00000 259 -1.0100 2.00000 260 -0.9981 2.00000 261 -0.9902 2.00000 262 -0.9779 2.00000 263 -0.9670 2.00000 264 -0.9652 2.00000 265 -0.9408 2.00000 266 -0.9265 2.00000 267 -0.9177 2.00000 268 -0.9031 2.00000 269 -0.8795 2.00000 270 -0.8609 2.00000 271 -0.8425 2.00000 272 -0.8098 2.00000 273 -0.8064 2.00000 274 -0.7607 2.00000 275 -0.7148 2.00000 276 -0.7074 2.00000 277 -0.6978 2.00000 278 -0.6499 2.00000 279 -0.5076 2.00000 280 -0.4967 2.00000 281 4.8355 0.00000 282 4.9841 0.00000 283 5.9064 0.00000 284 5.9823 0.00000 285 6.2575 0.00000 286 6.4434 0.00000 287 6.4571 0.00000 288 6.5523 0.00000 289 6.7022 0.00000 290 6.8144 0.00000 291 6.9447 0.00000 292 7.0219 0.00000 293 7.0754 0.00000 294 7.0846 0.00000 295 7.1002 0.00000 296 7.2157 0.00000 297 7.2342 0.00000 298 7.3500 0.00000 299 7.3682 0.00000 300 7.3701 0.00000 301 7.4405 0.00000 302 7.4537 0.00000 303 7.5438 0.00000 304 7.5991 0.00000 305 7.6163 0.00000 306 7.6610 0.00000 307 7.6979 0.00000 308 7.7122 0.00000 309 7.7161 0.00000 310 7.7708 0.00000 311 7.7864 0.00000 312 7.8186 0.00000 313 7.8522 0.00000 314 7.8697 0.00000 315 7.9013 0.00000 316 7.9455 0.00000 317 7.9664 0.00000 318 8.0140 0.00000 319 8.0429 0.00000 320 8.0690 0.00000 321 8.1124 0.00000 322 8.1593 0.00000 323 8.1624 0.00000 324 8.2176 0.00000 325 8.2679 0.00000 326 8.2753 0.00000 327 8.3009 0.00000 328 8.3149 0.00000 329 8.3727 0.00000 330 8.3851 0.00000 331 8.3859 0.00000 332 8.4518 0.00000 333 8.4795 0.00000 334 8.5186 0.00000 335 8.5648 0.00000 336 8.6014 0.00000 337 8.6021 0.00000 338 8.6485 0.00000 339 8.6923 0.00000 340 8.7485 0.00000 341 8.7650 0.00000 342 8.7661 0.00000 343 8.7862 0.00000 344 8.8095 0.00000 345 8.8253 0.00000 346 8.8594 0.00000 347 8.9310 0.00000 348 8.9743 0.00000 349 8.9778 0.00000 350 9.0060 0.00000 351 9.0346 0.00000 352 9.0550 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2120 2.00000 2 -28.2120 2.00000 3 -27.8555 2.00000 4 -27.8555 2.00000 5 -27.7712 2.00000 6 -27.7712 2.00000 7 -27.7650 2.00000 8 -27.7649 2.00000 9 -23.5628 2.00000 10 -23.5570 2.00000 11 -23.5009 2.00000 12 -23.4947 2.00000 13 -23.2551 2.00000 14 -23.2478 2.00000 15 -23.1932 2.00000 16 -23.1906 2.00000 17 -20.0642 2.00000 18 -20.0371 2.00000 19 -19.9975 2.00000 20 -19.9732 2.00000 21 -19.9241 2.00000 22 -19.9058 2.00000 23 -19.8849 2.00000 24 -19.8840 2.00000 25 -19.8245 2.00000 26 -19.8024 2.00000 27 -19.7913 2.00000 28 -19.7868 2.00000 29 -19.6947 2.00000 30 -19.6931 2.00000 31 -19.6929 2.00000 32 -19.6735 2.00000 33 -19.6732 2.00000 34 -19.6561 2.00000 35 -19.6377 2.00000 36 -19.6352 2.00000 37 -19.4124 2.00000 38 -19.3800 2.00000 39 -19.3702 2.00000 40 -19.3635 2.00000 41 -19.3350 2.00000 42 -19.3183 2.00000 43 -19.3036 2.00000 44 -19.2987 2.00000 45 -19.2812 2.00000 46 -19.2747 2.00000 47 -19.2399 2.00000 48 -19.2080 2.00000 49 -19.1871 2.00000 50 -19.1681 2.00000 51 -19.0936 2.00000 52 -19.0811 2.00000 53 -19.0770 2.00000 54 -19.0631 2.00000 55 -19.0176 2.00000 56 -19.0157 2.00000 57 -19.0110 2.00000 58 -18.9962 2.00000 59 -18.9655 2.00000 60 -18.9372 2.00000 61 -18.9048 2.00000 62 -18.8746 2.00000 63 -13.5164 2.00000 64 -13.5151 2.00000 65 -12.9843 2.00000 66 -12.9799 2.00000 67 -12.8987 2.00000 68 -12.8972 2.00000 69 -12.8496 2.00000 70 -12.8459 2.00000 71 -11.7153 2.00000 72 -11.7145 2.00000 73 -11.7125 2.00000 74 -11.7120 2.00000 75 -11.6865 2.00000 76 -11.6862 2.00000 77 -11.3890 2.00000 78 -11.3846 2.00000 79 -11.3622 2.00000 80 -11.3605 2.00000 81 -11.3577 2.00000 82 -11.3535 2.00000 83 -11.3409 2.00000 84 -11.3383 2.00000 85 -11.3139 2.00000 86 -11.3125 2.00000 87 -11.2867 2.00000 88 -11.2820 2.00000 89 -11.2606 2.00000 90 -11.2564 2.00000 91 -11.2562 2.00000 92 -11.2546 2.00000 93 -11.2449 2.00000 94 -11.2428 2.00000 95 -9.5981 2.00000 96 -9.4230 2.00000 97 -9.3837 2.00000 98 -9.2390 2.00000 99 -9.2127 2.00000 100 -9.0358 2.00000 101 -9.0215 2.00000 102 -8.7956 2.00000 103 -8.1101 2.00000 104 -7.9949 2.00000 105 -7.9249 2.00000 106 -7.8681 2.00000 107 -7.8275 2.00000 108 -7.8144 2.00000 109 -7.7712 2.00000 110 -7.7632 2.00000 111 -7.7389 2.00000 112 -7.6146 2.00000 113 -7.6001 2.00000 114 -7.5987 2.00000 115 -7.5893 2.00000 116 -7.5649 2.00000 117 -7.5291 2.00000 118 -7.5102 2.00000 119 -7.4645 2.00000 120 -7.4404 2.00000 121 -7.3916 2.00000 122 -7.3707 2.00000 123 -7.3276 2.00000 124 -7.2259 2.00000 125 -7.1203 2.00000 126 -7.1166 2.00000 127 -7.1013 2.00000 128 -7.0331 2.00000 129 -6.9495 2.00000 130 -6.8856 2.00000 131 -6.7462 2.00000 132 -6.7440 2.00000 133 -6.7401 2.00000 134 -6.6928 2.00000 135 -6.6557 2.00000 136 -6.6543 2.00000 137 -6.5718 2.00000 138 -6.5317 2.00000 139 -6.4995 2.00000 140 -6.3834 2.00000 141 -6.3757 2.00000 142 -6.3546 2.00000 143 -6.2455 2.00000 144 -6.2295 2.00000 145 -6.1029 2.00000 146 -6.0646 2.00000 147 -5.8838 2.00000 148 -5.8776 2.00000 149 -5.5106 2.00000 150 -5.4125 2.00000 151 -5.3692 2.00000 152 -5.2999 2.00000 153 -5.0833 2.00000 154 -5.0562 2.00000 155 -4.9814 2.00000 156 -4.9800 2.00000 157 -4.9188 2.00000 158 -4.8195 2.00000 159 -4.7328 2.00000 160 -4.6745 2.00000 161 -4.6297 2.00000 162 -4.5561 2.00000 163 -4.5419 2.00000 164 -4.5074 2.00000 165 -4.5020 2.00000 166 -4.4854 2.00000 167 -4.3186 2.00000 168 -4.2880 2.00000 169 -3.9639 2.00000 170 -3.8479 2.00000 171 -3.8308 2.00000 172 -3.7861 2.00000 173 -3.7514 2.00000 174 -3.7463 2.00000 175 -3.6463 2.00000 176 -3.6278 2.00000 177 -3.6166 2.00000 178 -3.5571 2.00000 179 -3.5361 2.00000 180 -3.5297 2.00000 181 -3.4286 2.00000 182 -3.3959 2.00000 183 -3.3738 2.00000 184 -3.3597 2.00000 185 -3.3307 2.00000 186 -3.3019 2.00000 187 -3.2928 2.00000 188 -3.2797 2.00000 189 -3.2361 2.00000 190 -3.2294 2.00000 191 -3.1857 2.00000 192 -3.1397 2.00000 193 -3.1134 2.00000 194 -3.0700 2.00000 195 -3.0344 2.00000 196 -3.0105 2.00000 197 -2.9926 2.00000 198 -2.9473 2.00000 199 -2.9321 2.00000 200 -2.8623 2.00000 201 -2.8543 2.00000 202 -2.8051 2.00000 203 -2.7342 2.00000 204 -2.7260 2.00000 205 -2.7231 2.00000 206 -2.6898 2.00000 207 -2.6817 2.00000 208 -2.6470 2.00000 209 -2.5678 2.00000 210 -2.5134 2.00000 211 -2.4457 2.00000 212 -2.4055 2.00000 213 -2.3551 2.00000 214 -2.3540 2.00000 215 -2.3444 2.00000 216 -2.3144 2.00000 217 -2.3093 2.00000 218 -2.2340 2.00000 219 -2.2002 2.00000 220 -2.1671 2.00000 221 -2.0827 2.00000 222 -2.0757 2.00000 223 -2.0688 2.00000 224 -1.9402 2.00000 225 -1.9355 2.00000 226 -1.9225 2.00000 227 -1.9154 2.00000 228 -1.8782 2.00000 229 -1.6785 2.00000 230 -1.6684 2.00000 231 -1.6540 2.00000 232 -1.6497 2.00000 233 -1.6406 2.00000 234 -1.5856 2.00000 235 -1.5350 2.00000 236 -1.5263 2.00000 237 -1.4413 2.00000 238 -1.4236 2.00000 239 -1.4170 2.00000 240 -1.3701 2.00000 241 -1.3483 2.00000 242 -1.3031 2.00000 243 -1.2962 2.00000 244 -1.2910 2.00000 245 -1.2630 2.00000 246 -1.2438 2.00000 247 -1.1982 2.00000 248 -1.1920 2.00000 249 -1.1907 2.00000 250 -1.1592 2.00000 251 -1.1463 2.00000 252 -1.1213 2.00000 253 -1.1144 2.00000 254 -1.0983 2.00000 255 -1.0645 2.00000 256 -1.0484 2.00000 257 -1.0440 2.00000 258 -1.0343 2.00000 259 -1.0139 2.00000 260 -1.0110 2.00000 261 -1.0070 2.00000 262 -0.9999 2.00000 263 -0.9501 2.00000 264 -0.9493 2.00000 265 -0.9388 2.00000 266 -0.9286 2.00000 267 -0.9268 2.00000 268 -0.8843 2.00000 269 -0.8646 2.00000 270 -0.8497 2.00000 271 -0.8472 2.00000 272 -0.8351 2.00000 273 -0.8095 2.00000 274 -0.7608 2.00000 275 -0.7202 2.00000 276 -0.7044 2.00000 277 -0.6973 2.00000 278 -0.6563 2.00000 279 -0.5044 2.00000 280 -0.4901 2.00000 281 5.0296 0.00000 282 5.1858 0.00000 283 5.2550 0.00000 284 5.7930 0.00000 285 6.3787 0.00000 286 6.4378 0.00000 287 6.6512 0.00000 288 6.7258 0.00000 289 6.8154 0.00000 290 6.8857 0.00000 291 6.9229 0.00000 292 6.9595 0.00000 293 7.0709 0.00000 294 7.1683 0.00000 295 7.1719 0.00000 296 7.1952 0.00000 297 7.2195 0.00000 298 7.2638 0.00000 299 7.2985 0.00000 300 7.3542 0.00000 301 7.4110 0.00000 302 7.5532 0.00000 303 7.5610 0.00000 304 7.5964 0.00000 305 7.6533 0.00000 306 7.6731 0.00000 307 7.7061 0.00000 308 7.7152 0.00000 309 7.7296 0.00000 310 7.7377 0.00000 311 7.8178 0.00000 312 7.8274 0.00000 313 7.8346 0.00000 314 7.8711 0.00000 315 7.8795 0.00000 316 7.9334 0.00000 317 7.9470 0.00000 318 7.9474 0.00000 319 7.9618 0.00000 320 8.0635 0.00000 321 8.0736 0.00000 322 8.1124 0.00000 323 8.2189 0.00000 324 8.2450 0.00000 325 8.2568 0.00000 326 8.2832 0.00000 327 8.3026 0.00000 328 8.3040 0.00000 329 8.3979 0.00000 330 8.4332 0.00000 331 8.4343 0.00000 332 8.4955 0.00000 333 8.5144 0.00000 334 8.5512 0.00000 335 8.5559 0.00000 336 8.5668 0.00000 337 8.5895 0.00000 338 8.5977 0.00000 339 8.6559 0.00000 340 8.6665 0.00000 341 8.7067 0.00000 342 8.7113 0.00000 343 8.7409 0.00000 344 8.8448 0.00000 345 8.8528 0.00000 346 8.8583 0.00000 347 8.8606 0.00000 348 8.9103 0.00000 349 8.9380 0.00000 350 9.0116 0.00000 351 9.0123 0.00000 352 9.0328 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2120 2.00000 2 -28.2120 2.00000 3 -27.8555 2.00000 4 -27.8555 2.00000 5 -27.7712 2.00000 6 -27.7712 2.00000 7 -27.7650 2.00000 8 -27.7649 2.00000 9 -23.5641 2.00000 10 -23.5552 2.00000 11 -23.4992 2.00000 12 -23.4962 2.00000 13 -23.2545 2.00000 14 -23.2490 2.00000 15 -23.1943 2.00000 16 -23.1899 2.00000 17 -20.0692 2.00000 18 -20.0338 2.00000 19 -20.0129 2.00000 20 -19.9580 2.00000 21 -19.9233 2.00000 22 -19.9121 2.00000 23 -19.8802 2.00000 24 -19.8792 2.00000 25 -19.8167 2.00000 26 -19.8107 2.00000 27 -19.7873 2.00000 28 -19.7855 2.00000 29 -19.6981 2.00000 30 -19.6937 2.00000 31 -19.6917 2.00000 32 -19.6898 2.00000 33 -19.6719 2.00000 34 -19.6417 2.00000 35 -19.6384 2.00000 36 -19.6365 2.00000 37 -19.4121 2.00000 38 -19.3757 2.00000 39 -19.3717 2.00000 40 -19.3599 2.00000 41 -19.3267 2.00000 42 -19.3255 2.00000 43 -19.3037 2.00000 44 -19.3005 2.00000 45 -19.2799 2.00000 46 -19.2727 2.00000 47 -19.2280 2.00000 48 -19.2170 2.00000 49 -19.2023 2.00000 50 -19.1595 2.00000 51 -19.0920 2.00000 52 -19.0841 2.00000 53 -19.0789 2.00000 54 -19.0634 2.00000 55 -19.0191 2.00000 56 -19.0188 2.00000 57 -19.0096 2.00000 58 -18.9977 2.00000 59 -18.9646 2.00000 60 -18.9370 2.00000 61 -18.9053 2.00000 62 -18.8745 2.00000 63 -13.5183 2.00000 64 -13.5178 2.00000 65 -12.9863 2.00000 66 -12.9813 2.00000 67 -12.8911 2.00000 68 -12.8904 2.00000 69 -12.8499 2.00000 70 -12.8452 2.00000 71 -11.7158 2.00000 72 -11.7151 2.00000 73 -11.7133 2.00000 74 -11.7117 2.00000 75 -11.6888 2.00000 76 -11.6882 2.00000 77 -11.3897 2.00000 78 -11.3849 2.00000 79 -11.3631 2.00000 80 -11.3601 2.00000 81 -11.3575 2.00000 82 -11.3540 2.00000 83 -11.3412 2.00000 84 -11.3395 2.00000 85 -11.3142 2.00000 86 -11.3116 2.00000 87 -11.2868 2.00000 88 -11.2821 2.00000 89 -11.2594 2.00000 90 -11.2569 2.00000 91 -11.2568 2.00000 92 -11.2550 2.00000 93 -11.2451 2.00000 94 -11.2426 2.00000 95 -9.5541 2.00000 96 -9.3667 2.00000 97 -9.3469 2.00000 98 -9.2749 2.00000 99 -9.1739 2.00000 100 -9.0763 2.00000 101 -9.0561 2.00000 102 -8.8995 2.00000 103 -8.0755 2.00000 104 -8.0462 2.00000 105 -7.9852 2.00000 106 -7.8515 2.00000 107 -7.8422 2.00000 108 -7.8140 2.00000 109 -7.7675 2.00000 110 -7.7409 2.00000 111 -7.7121 2.00000 112 -7.6495 2.00000 113 -7.6327 2.00000 114 -7.6049 2.00000 115 -7.5962 2.00000 116 -7.5594 2.00000 117 -7.5211 2.00000 118 -7.4925 2.00000 119 -7.4497 2.00000 120 -7.4363 2.00000 121 -7.4313 2.00000 122 -7.3151 2.00000 123 -7.3083 2.00000 124 -7.2229 2.00000 125 -7.1966 2.00000 126 -7.1031 2.00000 127 -7.0297 2.00000 128 -7.0082 2.00000 129 -6.8698 2.00000 130 -6.8605 2.00000 131 -6.8148 2.00000 132 -6.7778 2.00000 133 -6.7053 2.00000 134 -6.6999 2.00000 135 -6.6824 2.00000 136 -6.6431 2.00000 137 -6.5287 2.00000 138 -6.4908 2.00000 139 -6.4638 2.00000 140 -6.4282 2.00000 141 -6.4153 2.00000 142 -6.3018 2.00000 143 -6.2966 2.00000 144 -6.2693 2.00000 145 -6.0897 2.00000 146 -6.0770 2.00000 147 -5.8941 2.00000 148 -5.8571 2.00000 149 -5.5010 2.00000 150 -5.4307 2.00000 151 -5.3080 2.00000 152 -5.2863 2.00000 153 -5.1166 2.00000 154 -5.0447 2.00000 155 -4.9965 2.00000 156 -4.9758 2.00000 157 -4.9468 2.00000 158 -4.8020 2.00000 159 -4.6950 2.00000 160 -4.6536 2.00000 161 -4.6397 2.00000 162 -4.6038 2.00000 163 -4.5854 2.00000 164 -4.5026 2.00000 165 -4.4676 2.00000 166 -4.4356 2.00000 167 -4.3967 2.00000 168 -4.3684 2.00000 169 -3.9235 2.00000 170 -3.9127 2.00000 171 -3.8662 2.00000 172 -3.7608 2.00000 173 -3.7282 2.00000 174 -3.7074 2.00000 175 -3.6227 2.00000 176 -3.6016 2.00000 177 -3.5324 2.00000 178 -3.4666 2.00000 179 -3.4635 2.00000 180 -3.4485 2.00000 181 -3.4414 2.00000 182 -3.3748 2.00000 183 -3.3484 2.00000 184 -3.3461 2.00000 185 -3.3177 2.00000 186 -3.3123 2.00000 187 -3.2708 2.00000 188 -3.2657 2.00000 189 -3.2608 2.00000 190 -3.2176 2.00000 191 -3.2004 2.00000 192 -3.1876 2.00000 193 -3.1478 2.00000 194 -3.0924 2.00000 195 -3.0765 2.00000 196 -3.0393 2.00000 197 -3.0158 2.00000 198 -3.0045 2.00000 199 -2.9475 2.00000 200 -2.9119 2.00000 201 -2.8766 2.00000 202 -2.7989 2.00000 203 -2.7818 2.00000 204 -2.7703 2.00000 205 -2.7566 2.00000 206 -2.7495 2.00000 207 -2.6788 2.00000 208 -2.6690 2.00000 209 -2.5421 2.00000 210 -2.5294 2.00000 211 -2.4318 2.00000 212 -2.3881 2.00000 213 -2.3812 2.00000 214 -2.3573 2.00000 215 -2.3328 2.00000 216 -2.3192 2.00000 217 -2.2860 2.00000 218 -2.1612 2.00000 219 -2.1453 2.00000 220 -2.1251 2.00000 221 -2.0917 2.00000 222 -2.0787 2.00000 223 -2.0262 2.00000 224 -1.9433 2.00000 225 -1.9130 2.00000 226 -1.9122 2.00000 227 -1.9109 2.00000 228 -1.9106 2.00000 229 -1.6636 2.00000 230 -1.6503 2.00000 231 -1.6484 2.00000 232 -1.6431 2.00000 233 -1.6340 2.00000 234 -1.6082 2.00000 235 -1.5575 2.00000 236 -1.5434 2.00000 237 -1.4554 2.00000 238 -1.4326 2.00000 239 -1.4096 2.00000 240 -1.3496 2.00000 241 -1.3285 2.00000 242 -1.3021 2.00000 243 -1.3003 2.00000 244 -1.2841 2.00000 245 -1.2642 2.00000 246 -1.2391 2.00000 247 -1.2128 2.00000 248 -1.2016 2.00000 249 -1.1811 2.00000 250 -1.1535 2.00000 251 -1.1333 2.00000 252 -1.1091 2.00000 253 -1.1028 2.00000 254 -1.0860 2.00000 255 -1.0788 2.00000 256 -1.0620 2.00000 257 -1.0499 2.00000 258 -1.0415 2.00000 259 -1.0408 2.00000 260 -1.0056 2.00000 261 -1.0016 2.00000 262 -0.9964 2.00000 263 -0.9701 2.00000 264 -0.9642 2.00000 265 -0.9622 2.00000 266 -0.9564 2.00000 267 -0.9100 2.00000 268 -0.9003 2.00000 269 -0.8960 2.00000 270 -0.8561 2.00000 271 -0.8363 2.00000 272 -0.8112 2.00000 273 -0.8019 2.00000 274 -0.7962 2.00000 275 -0.7302 2.00000 276 -0.7069 2.00000 277 -0.6986 2.00000 278 -0.6937 2.00000 279 -0.5027 2.00000 280 -0.4802 2.00000 281 5.0515 0.00000 282 5.2577 0.00000 283 6.0179 0.00000 284 6.0375 0.00000 285 6.1337 0.00000 286 6.2489 0.00000 287 6.4056 0.00000 288 6.5907 0.00000 289 6.5934 0.00000 290 6.6576 0.00000 291 6.8526 0.00000 292 6.8616 0.00000 293 6.9003 0.00000 294 6.9910 0.00000 295 7.1061 0.00000 296 7.1524 0.00000 297 7.1863 0.00000 298 7.2041 0.00000 299 7.2256 0.00000 300 7.4000 0.00000 301 7.4258 0.00000 302 7.4640 0.00000 303 7.5293 0.00000 304 7.5775 0.00000 305 7.6218 0.00000 306 7.6411 0.00000 307 7.6822 0.00000 308 7.7177 0.00000 309 7.7775 0.00000 310 7.8445 0.00000 311 7.8513 0.00000 312 7.8848 0.00000 313 7.8861 0.00000 314 7.8944 0.00000 315 7.9299 0.00000 316 7.9805 0.00000 317 8.0263 0.00000 318 8.0784 0.00000 319 8.0799 0.00000 320 8.1132 0.00000 321 8.1813 0.00000 322 8.1869 0.00000 323 8.2245 0.00000 324 8.2349 0.00000 325 8.3130 0.00000 326 8.3319 0.00000 327 8.3551 0.00000 328 8.3937 0.00000 329 8.3951 0.00000 330 8.4189 0.00000 331 8.4211 0.00000 332 8.5359 0.00000 333 8.5765 0.00000 334 8.5816 0.00000 335 8.5980 0.00000 336 8.6250 0.00000 337 8.6275 0.00000 338 8.6912 0.00000 339 8.6951 0.00000 340 8.7055 0.00000 341 8.7232 0.00000 342 8.7596 0.00000 343 8.7803 0.00000 344 8.7928 0.00000 345 8.8946 0.00000 346 8.8994 0.00000 347 8.9218 0.00000 348 8.9225 0.00000 349 8.9547 0.00000 350 8.9603 0.00000 351 9.0363 0.00000 352 9.0383 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2120 2.00000 2 -28.2120 2.00000 3 -27.8555 2.00000 4 -27.8555 2.00000 5 -27.7712 2.00000 6 -27.7712 2.00000 7 -27.7650 2.00000 8 -27.7650 2.00000 9 -23.5633 2.00000 10 -23.5560 2.00000 11 -23.4999 2.00000 12 -23.4954 2.00000 13 -23.2550 2.00000 14 -23.2486 2.00000 15 -23.1938 2.00000 16 -23.1903 2.00000 17 -20.0689 2.00000 18 -20.0337 2.00000 19 -20.0134 2.00000 20 -19.9587 2.00000 21 -19.9212 2.00000 22 -19.9102 2.00000 23 -19.8817 2.00000 24 -19.8816 2.00000 25 -19.8133 2.00000 26 -19.8110 2.00000 27 -19.7881 2.00000 28 -19.7879 2.00000 29 -19.6984 2.00000 30 -19.6954 2.00000 31 -19.6912 2.00000 32 -19.6885 2.00000 33 -19.6702 2.00000 34 -19.6460 2.00000 35 -19.6391 2.00000 36 -19.6322 2.00000 37 -19.4096 2.00000 38 -19.3778 2.00000 39 -19.3716 2.00000 40 -19.3612 2.00000 41 -19.3307 2.00000 42 -19.3216 2.00000 43 -19.3024 2.00000 44 -19.3020 2.00000 45 -19.2797 2.00000 46 -19.2722 2.00000 47 -19.2339 2.00000 48 -19.2126 2.00000 49 -19.1947 2.00000 50 -19.1649 2.00000 51 -19.0926 2.00000 52 -19.0837 2.00000 53 -19.0795 2.00000 54 -19.0627 2.00000 55 -19.0201 2.00000 56 -19.0180 2.00000 57 -19.0102 2.00000 58 -18.9969 2.00000 59 -18.9647 2.00000 60 -18.9368 2.00000 61 -18.9051 2.00000 62 -18.8748 2.00000 63 -13.5181 2.00000 64 -13.5179 2.00000 65 -12.9841 2.00000 66 -12.9837 2.00000 67 -12.8910 2.00000 68 -12.8905 2.00000 69 -12.8475 2.00000 70 -12.8473 2.00000 71 -11.7158 2.00000 72 -11.7154 2.00000 73 -11.7127 2.00000 74 -11.7122 2.00000 75 -11.6886 2.00000 76 -11.6884 2.00000 77 -11.3877 2.00000 78 -11.3876 2.00000 79 -11.3633 2.00000 80 -11.3631 2.00000 81 -11.3527 2.00000 82 -11.3526 2.00000 83 -11.3422 2.00000 84 -11.3417 2.00000 85 -11.3128 2.00000 86 -11.3127 2.00000 87 -11.2844 2.00000 88 -11.2843 2.00000 89 -11.2583 2.00000 90 -11.2580 2.00000 91 -11.2562 2.00000 92 -11.2561 2.00000 93 -11.2438 2.00000 94 -11.2437 2.00000 95 -9.5539 2.00000 96 -9.3664 2.00000 97 -9.3462 2.00000 98 -9.2677 2.00000 99 -9.1755 2.00000 100 -9.0849 2.00000 101 -9.0588 2.00000 102 -8.8945 2.00000 103 -8.0754 2.00000 104 -8.0442 2.00000 105 -7.9876 2.00000 106 -7.8584 2.00000 107 -7.8472 2.00000 108 -7.7887 2.00000 109 -7.7685 2.00000 110 -7.7389 2.00000 111 -7.7169 2.00000 112 -7.6970 2.00000 113 -7.6409 2.00000 114 -7.5835 2.00000 115 -7.5667 2.00000 116 -7.5389 2.00000 117 -7.5198 2.00000 118 -7.5135 2.00000 119 -7.4533 2.00000 120 -7.4320 2.00000 121 -7.4168 2.00000 122 -7.3209 2.00000 123 -7.3173 2.00000 124 -7.2233 2.00000 125 -7.2084 2.00000 126 -7.0947 2.00000 127 -7.0272 2.00000 128 -7.0060 2.00000 129 -6.8836 2.00000 130 -6.8559 2.00000 131 -6.8136 2.00000 132 -6.7879 2.00000 133 -6.7086 2.00000 134 -6.6813 2.00000 135 -6.6790 2.00000 136 -6.6712 2.00000 137 -6.5155 2.00000 138 -6.4688 2.00000 139 -6.4536 2.00000 140 -6.4509 2.00000 141 -6.4118 2.00000 142 -6.2970 2.00000 143 -6.2909 2.00000 144 -6.2869 2.00000 145 -6.0883 2.00000 146 -6.0766 2.00000 147 -5.8846 2.00000 148 -5.8676 2.00000 149 -5.4773 2.00000 150 -5.4401 2.00000 151 -5.3123 2.00000 152 -5.3058 2.00000 153 -5.0806 2.00000 154 -5.0756 2.00000 155 -5.0127 2.00000 156 -4.9766 2.00000 157 -4.8771 2.00000 158 -4.8628 2.00000 159 -4.6633 2.00000 160 -4.6464 2.00000 161 -4.6371 2.00000 162 -4.6187 2.00000 163 -4.5576 2.00000 164 -4.5488 2.00000 165 -4.4697 2.00000 166 -4.4407 2.00000 167 -4.4003 2.00000 168 -4.3649 2.00000 169 -3.9273 2.00000 170 -3.9206 2.00000 171 -3.8553 2.00000 172 -3.7439 2.00000 173 -3.7286 2.00000 174 -3.7161 2.00000 175 -3.6297 2.00000 176 -3.5898 2.00000 177 -3.5167 2.00000 178 -3.4765 2.00000 179 -3.4679 2.00000 180 -3.4587 2.00000 181 -3.4546 2.00000 182 -3.3666 2.00000 183 -3.3509 2.00000 184 -3.3463 2.00000 185 -3.3250 2.00000 186 -3.2937 2.00000 187 -3.2917 2.00000 188 -3.2574 2.00000 189 -3.2376 2.00000 190 -3.2160 2.00000 191 -3.2031 2.00000 192 -3.1776 2.00000 193 -3.1598 2.00000 194 -3.0697 2.00000 195 -3.0678 2.00000 196 -3.0586 2.00000 197 -3.0036 2.00000 198 -2.9909 2.00000 199 -2.9244 2.00000 200 -2.9175 2.00000 201 -2.8713 2.00000 202 -2.8677 2.00000 203 -2.7896 2.00000 204 -2.7754 2.00000 205 -2.7531 2.00000 206 -2.7296 2.00000 207 -2.6839 2.00000 208 -2.6762 2.00000 209 -2.5377 2.00000 210 -2.5072 2.00000 211 -2.4251 2.00000 212 -2.3986 2.00000 213 -2.3701 2.00000 214 -2.3626 2.00000 215 -2.3357 2.00000 216 -2.3085 2.00000 217 -2.2964 2.00000 218 -2.1751 2.00000 219 -2.1692 2.00000 220 -2.0962 2.00000 221 -2.0890 2.00000 222 -2.0787 2.00000 223 -2.0329 2.00000 224 -1.9410 2.00000 225 -1.9286 2.00000 226 -1.9221 2.00000 227 -1.9167 2.00000 228 -1.9011 2.00000 229 -1.6699 2.00000 230 -1.6479 2.00000 231 -1.6412 2.00000 232 -1.6395 2.00000 233 -1.6243 2.00000 234 -1.6050 2.00000 235 -1.5637 2.00000 236 -1.5296 2.00000 237 -1.4662 2.00000 238 -1.4302 2.00000 239 -1.4107 2.00000 240 -1.3499 2.00000 241 -1.3308 2.00000 242 -1.3088 2.00000 243 -1.2978 2.00000 244 -1.2818 2.00000 245 -1.2551 2.00000 246 -1.2463 2.00000 247 -1.2334 2.00000 248 -1.1868 2.00000 249 -1.1707 2.00000 250 -1.1489 2.00000 251 -1.1377 2.00000 252 -1.1303 2.00000 253 -1.1144 2.00000 254 -1.1043 2.00000 255 -1.0939 2.00000 256 -1.0545 2.00000 257 -1.0434 2.00000 258 -1.0190 2.00000 259 -1.0099 2.00000 260 -1.0058 2.00000 261 -0.9797 2.00000 262 -0.9768 2.00000 263 -0.9665 2.00000 264 -0.9637 2.00000 265 -0.9566 2.00000 266 -0.9433 2.00000 267 -0.9426 2.00000 268 -0.9216 2.00000 269 -0.8810 2.00000 270 -0.8649 2.00000 271 -0.8365 2.00000 272 -0.8295 2.00000 273 -0.8038 2.00000 274 -0.7946 2.00000 275 -0.7578 2.00000 276 -0.7189 2.00000 277 -0.7002 2.00000 278 -0.6450 2.00000 279 -0.5039 2.00000 280 -0.4950 2.00000 281 5.2275 0.00000 282 5.5071 0.00000 283 5.5852 0.00000 284 5.6668 0.00000 285 6.1944 0.00000 286 6.2495 0.00000 287 6.4223 0.00000 288 6.5756 0.00000 289 6.5840 0.00000 290 6.7096 0.00000 291 6.8918 0.00000 292 6.9082 0.00000 293 7.0197 0.00000 294 7.1312 0.00000 295 7.1548 0.00000 296 7.1703 0.00000 297 7.2060 0.00000 298 7.2888 0.00000 299 7.3279 0.00000 300 7.3476 0.00000 301 7.4303 0.00000 302 7.4636 0.00000 303 7.4685 0.00000 304 7.6218 0.00000 305 7.6353 0.00000 306 7.6362 0.00000 307 7.7046 0.00000 308 7.7205 0.00000 309 7.7266 0.00000 310 7.7596 0.00000 311 7.8342 0.00000 312 7.8693 0.00000 313 7.8698 0.00000 314 7.9112 0.00000 315 7.9521 0.00000 316 7.9867 0.00000 317 8.0105 0.00000 318 8.0141 0.00000 319 8.0723 0.00000 320 8.1025 0.00000 321 8.1458 0.00000 322 8.1982 0.00000 323 8.2417 0.00000 324 8.2444 0.00000 325 8.2765 0.00000 326 8.3080 0.00000 327 8.3343 0.00000 328 8.3445 0.00000 329 8.3888 0.00000 330 8.4149 0.00000 331 8.4487 0.00000 332 8.4623 0.00000 333 8.4708 0.00000 334 8.5477 0.00000 335 8.5819 0.00000 336 8.6095 0.00000 337 8.6324 0.00000 338 8.6584 0.00000 339 8.6648 0.00000 340 8.7234 0.00000 341 8.7432 0.00000 342 8.7963 0.00000 343 8.8418 0.00000 344 8.8698 0.00000 345 8.8900 0.00000 346 8.9125 0.00000 347 8.9583 0.00000 348 8.9654 0.00000 349 8.9765 0.00000 350 9.0121 0.00000 351 9.0286 0.00000 352 9.0622 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2120 2.00000 2 -28.2120 2.00000 3 -27.8555 2.00000 4 -27.8555 2.00000 5 -27.7712 2.00000 6 -27.7712 2.00000 7 -27.7650 2.00000 8 -27.7649 2.00000 9 -23.5626 2.00000 10 -23.5567 2.00000 11 -23.5007 2.00000 12 -23.4946 2.00000 13 -23.2554 2.00000 14 -23.2481 2.00000 15 -23.1934 2.00000 16 -23.1908 2.00000 17 -20.0692 2.00000 18 -20.0340 2.00000 19 -20.0129 2.00000 20 -19.9569 2.00000 21 -19.9196 2.00000 22 -19.9118 2.00000 23 -19.8865 2.00000 24 -19.8799 2.00000 25 -19.8114 2.00000 26 -19.8094 2.00000 27 -19.7893 2.00000 28 -19.7889 2.00000 29 -19.6973 2.00000 30 -19.6962 2.00000 31 -19.6953 2.00000 32 -19.6844 2.00000 33 -19.6692 2.00000 34 -19.6498 2.00000 35 -19.6396 2.00000 36 -19.6292 2.00000 37 -19.4069 2.00000 38 -19.3795 2.00000 39 -19.3718 2.00000 40 -19.3625 2.00000 41 -19.3353 2.00000 42 -19.3183 2.00000 43 -19.3039 2.00000 44 -19.2998 2.00000 45 -19.2796 2.00000 46 -19.2720 2.00000 47 -19.2393 2.00000 48 -19.2045 2.00000 49 -19.1919 2.00000 50 -19.1691 2.00000 51 -19.0929 2.00000 52 -19.0839 2.00000 53 -19.0800 2.00000 54 -19.0625 2.00000 55 -19.0212 2.00000 56 -19.0168 2.00000 57 -19.0110 2.00000 58 -18.9960 2.00000 59 -18.9648 2.00000 60 -18.9366 2.00000 61 -18.9050 2.00000 62 -18.8750 2.00000 63 -13.5185 2.00000 64 -13.5176 2.00000 65 -12.9860 2.00000 66 -12.9816 2.00000 67 -12.8916 2.00000 68 -12.8897 2.00000 69 -12.8499 2.00000 70 -12.8450 2.00000 71 -11.7157 2.00000 72 -11.7155 2.00000 73 -11.7140 2.00000 74 -11.7111 2.00000 75 -11.6886 2.00000 76 -11.6883 2.00000 77 -11.3896 2.00000 78 -11.3850 2.00000 79 -11.3628 2.00000 80 -11.3605 2.00000 81 -11.3581 2.00000 82 -11.3535 2.00000 83 -11.3421 2.00000 84 -11.3389 2.00000 85 -11.3139 2.00000 86 -11.3124 2.00000 87 -11.2871 2.00000 88 -11.2817 2.00000 89 -11.2596 2.00000 90 -11.2575 2.00000 91 -11.2565 2.00000 92 -11.2547 2.00000 93 -11.2451 2.00000 94 -11.2424 2.00000 95 -9.5534 2.00000 96 -9.3659 2.00000 97 -9.3453 2.00000 98 -9.2599 2.00000 99 -9.1795 2.00000 100 -9.0884 2.00000 101 -9.0655 2.00000 102 -8.8896 2.00000 103 -8.0765 2.00000 104 -8.0430 2.00000 105 -7.9889 2.00000 106 -7.8693 2.00000 107 -7.8352 2.00000 108 -7.7856 2.00000 109 -7.7694 2.00000 110 -7.7528 2.00000 111 -7.7311 2.00000 112 -7.6514 2.00000 113 -7.6429 2.00000 114 -7.6018 2.00000 115 -7.5820 2.00000 116 -7.5462 2.00000 117 -7.5088 2.00000 118 -7.4772 2.00000 119 -7.4532 2.00000 120 -7.4353 2.00000 121 -7.4198 2.00000 122 -7.3459 2.00000 123 -7.3120 2.00000 124 -7.2413 2.00000 125 -7.1934 2.00000 126 -7.0856 2.00000 127 -7.0247 2.00000 128 -6.9929 2.00000 129 -6.8910 2.00000 130 -6.8781 2.00000 131 -6.8068 2.00000 132 -6.7485 2.00000 133 -6.7437 2.00000 134 -6.7412 2.00000 135 -6.6669 2.00000 136 -6.6373 2.00000 137 -6.4953 2.00000 138 -6.4667 2.00000 139 -6.4583 2.00000 140 -6.4509 2.00000 141 -6.4107 2.00000 142 -6.3135 2.00000 143 -6.2961 2.00000 144 -6.2695 2.00000 145 -6.1016 2.00000 146 -6.0600 2.00000 147 -5.8796 2.00000 148 -5.8780 2.00000 149 -5.4916 2.00000 150 -5.3834 2.00000 151 -5.3502 2.00000 152 -5.3029 2.00000 153 -5.0990 2.00000 154 -5.0645 2.00000 155 -5.0163 2.00000 156 -4.9687 2.00000 157 -4.9375 2.00000 158 -4.7958 2.00000 159 -4.6656 2.00000 160 -4.6395 2.00000 161 -4.6338 2.00000 162 -4.6245 2.00000 163 -4.5901 2.00000 164 -4.5376 2.00000 165 -4.4638 2.00000 166 -4.4490 2.00000 167 -4.3943 2.00000 168 -4.3718 2.00000 169 -3.9275 2.00000 170 -3.9129 2.00000 171 -3.8708 2.00000 172 -3.7493 2.00000 173 -3.7377 2.00000 174 -3.6883 2.00000 175 -3.6151 2.00000 176 -3.5771 2.00000 177 -3.5022 2.00000 178 -3.5000 2.00000 179 -3.4805 2.00000 180 -3.4634 2.00000 181 -3.4354 2.00000 182 -3.3997 2.00000 183 -3.3619 2.00000 184 -3.3319 2.00000 185 -3.2886 2.00000 186 -3.2861 2.00000 187 -3.2843 2.00000 188 -3.2569 2.00000 189 -3.2390 2.00000 190 -3.2175 2.00000 191 -3.2142 2.00000 192 -3.1743 2.00000 193 -3.1606 2.00000 194 -3.0918 2.00000 195 -3.0852 2.00000 196 -3.0687 2.00000 197 -3.0005 2.00000 198 -2.9671 2.00000 199 -2.9369 2.00000 200 -2.9031 2.00000 201 -2.8650 2.00000 202 -2.8583 2.00000 203 -2.8004 2.00000 204 -2.7770 2.00000 205 -2.7559 2.00000 206 -2.7121 2.00000 207 -2.6794 2.00000 208 -2.6696 2.00000 209 -2.5732 2.00000 210 -2.4912 2.00000 211 -2.4172 2.00000 212 -2.4048 2.00000 213 -2.3766 2.00000 214 -2.3442 2.00000 215 -2.3386 2.00000 216 -2.3139 2.00000 217 -2.2963 2.00000 218 -2.1842 2.00000 219 -2.1399 2.00000 220 -2.1159 2.00000 221 -2.0926 2.00000 222 -2.0888 2.00000 223 -2.0351 2.00000 224 -1.9543 2.00000 225 -1.9276 2.00000 226 -1.9201 2.00000 227 -1.9131 2.00000 228 -1.9103 2.00000 229 -1.6665 2.00000 230 -1.6545 2.00000 231 -1.6383 2.00000 232 -1.6347 2.00000 233 -1.6119 2.00000 234 -1.6054 2.00000 235 -1.5542 2.00000 236 -1.5293 2.00000 237 -1.4539 2.00000 238 -1.4362 2.00000 239 -1.4061 2.00000 240 -1.3836 2.00000 241 -1.3303 2.00000 242 -1.3146 2.00000 243 -1.3075 2.00000 244 -1.2954 2.00000 245 -1.2808 2.00000 246 -1.2565 2.00000 247 -1.1975 2.00000 248 -1.1945 2.00000 249 -1.1533 2.00000 250 -1.1469 2.00000 251 -1.1367 2.00000 252 -1.1299 2.00000 253 -1.0979 2.00000 254 -1.0654 2.00000 255 -1.0623 2.00000 256 -1.0519 2.00000 257 -1.0468 2.00000 258 -1.0426 2.00000 259 -1.0384 2.00000 260 -1.0169 2.00000 261 -0.9910 2.00000 262 -0.9800 2.00000 263 -0.9730 2.00000 264 -0.9642 2.00000 265 -0.9571 2.00000 266 -0.9391 2.00000 267 -0.9198 2.00000 268 -0.8994 2.00000 269 -0.8822 2.00000 270 -0.8639 2.00000 271 -0.8509 2.00000 272 -0.8282 2.00000 273 -0.8053 2.00000 274 -0.7928 2.00000 275 -0.7717 2.00000 276 -0.7289 2.00000 277 -0.6942 2.00000 278 -0.6504 2.00000 279 -0.4947 2.00000 280 -0.4940 2.00000 281 5.3201 0.00000 282 5.5198 0.00000 283 5.7432 0.00000 284 5.7786 0.00000 285 5.8593 0.00000 286 5.9927 0.00000 287 6.1840 0.00000 288 6.4868 0.00000 289 6.7971 0.00000 290 6.8187 0.00000 291 6.9638 0.00000 292 7.0529 0.00000 293 7.0745 0.00000 294 7.1548 0.00000 295 7.1576 0.00000 296 7.1991 0.00000 297 7.2166 0.00000 298 7.2647 0.00000 299 7.2988 0.00000 300 7.3970 0.00000 301 7.4346 0.00000 302 7.5238 0.00000 303 7.5851 0.00000 304 7.5948 0.00000 305 7.6029 0.00000 306 7.6743 0.00000 307 7.6969 0.00000 308 7.7175 0.00000 309 7.7282 0.00000 310 7.8161 0.00000 311 7.8371 0.00000 312 7.8423 0.00000 313 7.8568 0.00000 314 7.9289 0.00000 315 7.9350 0.00000 316 7.9614 0.00000 317 8.0094 0.00000 318 8.0400 0.00000 319 8.0522 0.00000 320 8.0813 0.00000 321 8.1072 0.00000 322 8.1466 0.00000 323 8.1799 0.00000 324 8.2227 0.00000 325 8.2379 0.00000 326 8.2783 0.00000 327 8.2813 0.00000 328 8.3493 0.00000 329 8.3916 0.00000 330 8.4286 0.00000 331 8.4365 0.00000 332 8.4622 0.00000 333 8.5112 0.00000 334 8.5668 0.00000 335 8.5671 0.00000 336 8.6154 0.00000 337 8.6485 0.00000 338 8.6609 0.00000 339 8.6823 0.00000 340 8.6986 0.00000 341 8.7280 0.00000 342 8.7353 0.00000 343 8.7613 0.00000 344 8.8597 0.00000 345 8.8610 0.00000 346 8.9585 0.00000 347 8.9759 0.00000 348 8.9848 0.00000 349 9.0338 0.00000 350 9.0460 0.00000 351 9.0783 0.00000 352 9.0821 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 -14.711 0.099 0.000 -0.001 -0.001 0.000 -0.000 -0.001 0.099 -2.126 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.786 0.000 -0.000 -16.538 0.000 -0.000 -0.001 -0.001 0.000 -16.788 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.787 -0.000 0.000 -16.539 0.000 0.000 -16.538 0.000 -0.000 -16.287 0.000 -0.000 -0.000 -0.001 0.000 -16.540 0.000 0.000 -16.289 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.288 -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 -0.001 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 -0.023 0.000 0.013 0.023 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.070 0.016 -0.000 -0.062 -0.003 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.230 0.000 0.000 -1.225 -0.000 -0.000 0.032 0.006 0.000 0.000 0.000 -0.012 0.070 0.000 3.072 -0.038 -0.000 -1.099 0.040 0.000 -0.000 0.030 -0.013 -0.005 -0.023 0.016 0.000 -0.038 3.222 -0.000 0.040 -1.229 0.000 0.000 -0.018 -0.010 -0.008 0.000 -0.000 -1.225 -0.000 -0.000 1.233 0.000 0.000 -0.025 -0.005 -0.000 -0.000 -0.000 0.013 -0.062 -0.000 -1.099 0.040 0.000 1.135 -0.041 -0.000 0.000 -0.024 0.014 0.004 0.023 -0.003 -0.000 0.040 -1.229 0.000 -0.041 1.247 -0.000 -0.000 0.014 0.009 0.009 -0.000 -0.000 0.032 0.000 0.000 -0.025 -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 0.007 0.000 -0.000 -0.000 0.001 -0.000 0.000 0.030 -0.018 -0.000 -0.024 0.014 -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 -0.008 -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: 2926530 Edisp (eV): -12.38522 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.78763 1133.78763 1133.78763 Ewald -5195.37363 -8254.44552 -7151.13678 -0.00006 0.00007 388.32245 Hartree 6009.61464 3962.79193 4406.79830 0.00002 -0.00001 271.10395 E(xc) -2508.78478 -2513.60517 -2509.82359 0.00005 0.00000 1.14181 Local -9073.76552 -4192.39672 -5518.38592 0.00054 -0.00002 -642.44126 n-local -684.08077 -693.88738 -683.78429 0.00449 -0.00315 -2.38298 augment 156.75915 170.83741 155.67874 -0.00033 0.00003 -0.35864 Kinetic 10175.59229 10402.09096 10181.14601 0.06645 -0.00086 -16.08594 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99102 -14.98281 -13.67454 -0.00000 0.00000 0.44199 ------------------------------------------------------------------------------------- Total -0.24201 0.19033 0.60556 -0.00000 0.00000 -0.25862 in kB -0.25460 0.20022 0.63705 -0.00000 0.00000 -0.27207 external pressure = 0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1522.98 direct lattice vectors reciprocal lattice vectors 19.900026800 -0.000000000 -0.217412375 0.050304302 -0.062391768 0.004861562 9.950013400 8.013877733 -0.108706182 -0.000000000 0.124783536 -0.000000000 -0.923903440 0.000000000 9.559955096 0.001144020 -0.000000000 0.104713563 length of vectors 19.901214404 12.776416556 9.604495770 0.080292530 0.124783536 0.104719813 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.485E-05 0.540E+02 0.126E+03 -.218E-05 -.544E+02 0.527E+00 0.305E-12 0.364E+00 -.440E-02 -.272E-06 -.369E-03 0.127E+03 -.485E-05 -.540E+02 -.126E+03 0.218E-05 0.544E+02 -.527E+00 -.305E-12 -.364E+00 0.440E-02 0.272E-06 0.369E-03 -.140E+03 -.450E-06 0.624E+02 0.139E+03 0.223E-05 -.627E+02 0.577E+00 0.157E-12 0.187E+00 0.500E-02 0.175E-06 0.366E-02 0.140E+03 0.450E-06 -.624E+02 -.139E+03 -.223E-05 0.627E+02 -.577E+00 -.157E-12 -.187E+00 -.500E-02 -.175E-06 -.366E-02 -.348E+02 -.744E+02 -.639E+02 0.343E+02 0.738E+02 0.644E+02 0.518E+00 0.534E+00 -.399E+00 -.746E-03 0.410E-03 -.914E-03 0.348E+02 -.744E+02 0.639E+02 -.343E+02 0.738E+02 -.644E+02 -.518E+00 0.534E+00 0.399E+00 0.747E-03 0.411E-03 0.913E-03 0.348E+02 0.744E+02 0.639E+02 -.343E+02 -.738E+02 -.644E+02 -.518E+00 -.534E+00 0.399E+00 0.746E-03 -.410E-03 0.914E-03 -.348E+02 0.744E+02 -.639E+02 0.343E+02 -.738E+02 0.644E+02 0.518E+00 -.534E+00 -.399E+00 -.747E-03 -.411E-03 -.913E-03 -.888E-11 -.123E-12 -.736E-12 0.236E-11 -.421E-13 0.424E-11 -.258E-25 0.132E-24 -.207E-24 -.914E-12 -.389E-12 0.241E-13 0.390E-13 -.471E-13 -.193E-13 0.221E-12 0.637E-13 -.518E-12 0.194E-24 0.231E-25 0.000E+00 0.308E-12 0.102E-11 0.742E-13 -.383E-14 0.904E-14 -.194E-13 0.196E-12 -.255E-12 0.919E-12 -.646E-25 -.256E-25 0.000E+00 -.166E-12 -.122E-11 0.699E-12 0.263E-11 0.965E-12 -.199E-11 0.122E-12 0.135E-12 0.287E-12 -.711E-25 0.131E-25 0.000E+00 0.530E-12 0.807E-12 0.950E-12 -.564E+00 0.502E+00 0.174E+01 0.572E+00 -.330E+00 -.206E+01 -.150E-01 -.187E+00 0.332E+00 -.227E-03 0.574E-03 0.851E-03 0.564E+00 0.502E+00 -.174E+01 -.572E+00 -.330E+00 0.206E+01 0.150E-01 -.187E+00 -.332E+00 0.227E-03 0.574E-03 -.851E-03 0.564E+00 -.502E+00 -.174E+01 -.572E+00 0.330E+00 0.206E+01 0.150E-01 0.187E+00 -.332E+00 0.227E-03 -.574E-03 -.851E-03 -.564E+00 -.502E+00 0.174E+01 0.572E+00 0.330E+00 -.206E+01 -.150E-01 0.187E+00 0.332E+00 -.227E-03 -.574E-03 0.851E-03 -.546E+02 0.369E+01 -.641E+01 0.535E+02 -.570E+01 0.691E+01 0.104E+01 0.203E+01 -.524E+00 -.225E-02 -.433E-03 0.486E-03 0.546E+02 0.369E+01 0.641E+01 -.535E+02 -.570E+01 -.691E+01 -.104E+01 0.203E+01 0.524E+00 0.225E-02 -.433E-03 -.486E-03 0.546E+02 -.369E+01 0.641E+01 -.535E+02 0.570E+01 -.691E+01 -.104E+01 -.203E+01 0.524E+00 0.225E-02 0.433E-03 -.486E-03 -.546E+02 -.369E+01 -.641E+01 0.535E+02 0.570E+01 0.691E+01 0.104E+01 -.203E+01 -.524E+00 -.225E-02 0.433E-03 0.486E-03 0.530E+02 -.429E+01 0.109E+02 -.554E+02 0.580E+01 -.109E+02 0.247E+01 -.156E+01 0.209E-01 0.973E-03 0.261E-02 -.643E-04 -.530E+02 -.429E+01 -.109E+02 0.554E+02 0.580E+01 0.109E+02 -.247E+01 -.156E+01 -.209E-01 -.972E-03 0.261E-02 0.643E-04 -.530E+02 0.429E+01 -.109E+02 0.554E+02 -.580E+01 0.109E+02 -.247E+01 0.156E+01 -.209E-01 -.973E-03 -.261E-02 0.643E-04 0.530E+02 0.429E+01 0.109E+02 -.554E+02 -.580E+01 -.109E+02 0.247E+01 0.156E+01 0.209E-01 0.972E-03 -.261E-02 -.643E-04 0.927E+01 -.166E-05 -.554E+02 -.965E+01 -.641E-06 0.556E+02 0.389E+00 -.188E-12 -.225E+00 -.385E-03 0.171E-06 0.482E-02 -.927E+01 0.166E-05 0.554E+02 0.965E+01 0.641E-06 -.556E+02 -.389E+00 0.188E-12 0.225E+00 0.385E-03 -.171E-06 -.482E-02 0.345E+02 -.996E-06 0.727E+02 -.351E+02 0.253E-05 -.732E+02 0.646E+00 0.385E-12 0.459E+00 0.241E-02 0.209E-06 0.557E-02 -.345E+02 0.996E-06 -.727E+02 0.351E+02 -.253E-05 0.732E+02 -.646E+00 -.385E-12 -.459E+00 -.241E-02 -.209E-06 -.557E-02 0.212E+02 -.818E+02 0.313E+02 -.214E+02 0.820E+02 -.317E+02 0.226E+00 -.143E+00 0.386E+00 -.306E-02 0.972E-03 -.200E-03 -.212E+02 -.818E+02 -.313E+02 0.214E+02 0.820E+02 0.317E+02 -.226E+00 -.143E+00 -.386E+00 0.306E-02 0.972E-03 0.200E-03 -.212E+02 0.818E+02 -.313E+02 0.214E+02 -.820E+02 0.317E+02 -.226E+00 0.143E+00 -.386E+00 0.306E-02 -.972E-03 0.200E-03 0.212E+02 0.818E+02 0.313E+02 -.214E+02 -.820E+02 -.317E+02 0.226E+00 0.143E+00 0.386E+00 -.306E-02 -.972E-03 -.200E-03 0.236E+02 -.228E+03 0.100E+03 -.336E+02 0.263E+03 -.120E+03 0.101E+02 -.353E+02 0.202E+02 -.788E-03 -.121E-02 -.501E-03 -.236E+02 -.228E+03 -.100E+03 0.336E+02 0.263E+03 0.120E+03 -.101E+02 -.353E+02 -.202E+02 0.788E-03 -.121E-02 0.501E-03 -.236E+02 0.228E+03 -.100E+03 0.336E+02 -.263E+03 0.120E+03 -.101E+02 0.353E+02 -.202E+02 0.788E-03 0.121E-02 0.501E-03 0.236E+02 0.228E+03 0.100E+03 -.336E+02 -.263E+03 -.120E+03 0.101E+02 0.353E+02 0.202E+02 -.788E-03 0.121E-02 -.501E-03 0.109E+02 0.234E+03 0.112E+03 -.197E+02 -.270E+03 -.134E+03 0.880E+01 0.362E+02 0.222E+02 -.226E-02 0.254E-02 0.489E-02 -.109E+02 0.234E+03 -.112E+03 0.197E+02 -.270E+03 0.134E+03 -.880E+01 0.362E+02 -.222E+02 0.226E-02 0.254E-02 -.489E-02 -.109E+02 -.234E+03 -.112E+03 0.197E+02 0.270E+03 0.134E+03 -.880E+01 -.362E+02 -.222E+02 0.226E-02 -.254E-02 -.489E-02 0.109E+02 -.234E+03 0.112E+03 -.197E+02 0.270E+03 -.134E+03 0.880E+01 -.362E+02 0.222E+02 -.226E-02 -.254E-02 0.489E-02 0.363E+02 0.141E+02 -.235E+03 -.507E+02 -.161E+02 0.276E+03 0.144E+02 0.193E+01 -.410E+02 0.177E-02 0.625E-03 -.292E-02 -.363E+02 0.141E+02 0.235E+03 0.507E+02 -.161E+02 -.276E+03 -.144E+02 0.193E+01 0.410E+02 -.177E-02 0.625E-03 0.292E-02 -.363E+02 -.141E+02 0.235E+03 0.507E+02 0.161E+02 -.276E+03 -.144E+02 -.193E+01 0.410E+02 -.177E-02 -.625E-03 0.292E-02 0.363E+02 -.141E+02 -.235E+03 -.507E+02 0.161E+02 0.276E+03 0.144E+02 -.193E+01 -.410E+02 0.177E-02 -.625E-03 -.292E-02 -.115E+02 -.203E+03 0.994E+02 0.313E+01 0.237E+03 -.116E+03 0.848E+01 -.340E+02 0.164E+02 -.263E-02 -.158E-02 0.163E-02 0.115E+02 -.203E+03 -.994E+02 -.313E+01 0.237E+03 0.116E+03 -.848E+01 -.340E+02 -.164E+02 0.263E-02 -.158E-02 -.163E-02 0.115E+02 0.203E+03 -.994E+02 -.313E+01 -.237E+03 0.116E+03 -.848E+01 0.340E+02 -.164E+02 0.263E-02 0.158E-02 -.163E-02 -.115E+02 0.203E+03 0.994E+02 0.313E+01 -.237E+03 -.116E+03 0.848E+01 0.340E+02 0.164E+02 -.263E-02 0.158E-02 0.163E-02 0.727E+01 0.194E+03 0.104E+03 -.177E+02 -.226E+03 -.120E+03 0.105E+02 0.320E+02 0.162E+02 0.634E-03 -.287E-03 0.153E-02 -.727E+01 0.194E+03 -.104E+03 0.177E+02 -.226E+03 0.120E+03 -.105E+02 0.320E+02 -.162E+02 -.634E-03 -.287E-03 -.153E-02 -.727E+01 -.194E+03 -.104E+03 0.177E+02 0.226E+03 0.120E+03 -.105E+02 -.320E+02 -.162E+02 -.634E-03 0.287E-03 -.153E-02 0.727E+01 -.194E+03 0.104E+03 -.177E+02 0.226E+03 -.120E+03 0.105E+02 -.320E+02 0.162E+02 0.634E-03 0.287E-03 0.153E-02 0.256E+02 -.134E+02 -.223E+03 -.383E+02 0.151E+02 0.262E+03 0.127E+02 -.159E+01 -.389E+02 0.180E-02 -.189E-02 0.195E-02 -.256E+02 -.134E+02 0.223E+03 0.383E+02 0.151E+02 -.262E+03 -.127E+02 -.159E+01 0.389E+02 -.180E-02 -.189E-02 -.195E-02 -.256E+02 0.134E+02 0.223E+03 0.383E+02 -.151E+02 -.262E+03 -.127E+02 0.159E+01 0.389E+02 -.180E-02 0.189E-02 -.195E-02 0.256E+02 0.134E+02 -.223E+03 -.383E+02 -.151E+02 0.262E+03 0.127E+02 0.159E+01 -.389E+02 0.180E-02 0.189E-02 0.195E-02 -.246E+03 -.471E+02 -.131E+02 0.287E+03 0.535E+02 0.171E+02 -.404E+02 -.632E+01 -.397E+01 -.178E-02 -.608E-03 -.722E-03 0.246E+03 -.471E+02 0.131E+02 -.287E+03 0.535E+02 -.171E+02 0.404E+02 -.632E+01 0.397E+01 0.178E-02 -.607E-03 0.722E-03 0.246E+03 0.471E+02 0.131E+02 -.287E+03 -.535E+02 -.171E+02 0.404E+02 0.632E+01 0.397E+01 0.178E-02 0.608E-03 0.722E-03 -.246E+03 0.471E+02 -.131E+02 0.287E+03 -.535E+02 0.171E+02 -.404E+02 0.632E+01 -.397E+01 -.178E-02 0.607E-03 -.722E-03 -.278E+03 0.178E+02 -.122E+01 0.325E+03 -.196E+02 0.221E+01 -.470E+02 0.184E+01 -.102E+01 0.230E-02 0.878E-03 0.277E-02 0.278E+03 0.178E+02 0.122E+01 -.325E+03 -.196E+02 -.221E+01 0.470E+02 0.184E+01 0.102E+01 -.230E-02 0.877E-03 -.277E-02 0.278E+03 -.178E+02 0.122E+01 -.325E+03 0.196E+02 -.221E+01 0.470E+02 -.184E+01 0.102E+01 -.230E-02 -.878E-03 -.277E-02 -.278E+03 -.178E+02 -.122E+01 0.325E+03 0.196E+02 0.221E+01 -.470E+02 -.184E+01 -.102E+01 0.230E-02 -.877E-03 0.277E-02 -.112E+02 -.161E-05 -.122E+03 -.351E+01 0.247E-05 0.895E+02 0.146E+02 0.270E-10 0.322E+02 -.776E-02 0.683E-08 0.730E-02 0.112E+02 0.161E-05 0.122E+03 0.351E+01 -.247E-05 -.895E+02 -.146E+02 -.270E-10 -.322E+02 0.776E-02 -.682E-08 -.730E-02 -.111E+00 0.101E-05 -.110E+03 -.395E+01 -.209E-05 0.766E+02 0.405E+01 0.277E-10 0.330E+02 0.656E-03 -.589E-07 -.172E-02 0.111E+00 -.101E-05 0.110E+03 0.395E+01 0.209E-05 -.766E+02 -.405E+01 -.277E-10 -.330E+02 -.656E-03 0.589E-07 0.172E-02 0.268E+02 0.533E+02 -.138E+01 -.317E+02 -.214E+02 -.863E+01 0.485E+01 -.319E+02 0.100E+02 0.377E-02 0.635E-02 0.858E-02 -.268E+02 0.533E+02 0.138E+01 0.317E+02 -.214E+02 0.863E+01 -.485E+01 -.319E+02 -.100E+02 -.377E-02 0.635E-02 -.858E-02 -.268E+02 -.533E+02 0.138E+01 0.317E+02 0.214E+02 0.863E+01 -.485E+01 0.319E+02 -.100E+02 -.377E-02 -.635E-02 -.858E-02 0.268E+02 -.533E+02 -.138E+01 -.317E+02 0.214E+02 -.863E+01 0.485E+01 0.319E+02 0.100E+02 0.377E-02 -.635E-02 0.858E-02 0.197E+02 -.107E+03 0.155E+03 -.548E+02 0.101E+03 -.173E+03 0.351E+02 0.659E+01 0.181E+02 -.218E-02 -.125E-02 0.555E-02 -.197E+02 -.107E+03 -.155E+03 0.548E+02 0.101E+03 0.173E+03 -.351E+02 0.659E+01 -.181E+02 0.218E-02 -.125E-02 -.555E-02 -.197E+02 0.107E+03 -.155E+03 0.548E+02 -.101E+03 0.173E+03 -.351E+02 -.659E+01 -.181E+02 0.218E-02 0.125E-02 -.555E-02 0.197E+02 0.107E+03 0.155E+03 -.548E+02 -.101E+03 -.173E+03 0.351E+02 -.659E+01 0.181E+02 -.218E-02 0.125E-02 0.555E-02 0.222E+02 0.102E+03 0.116E+03 -.591E+02 -.895E+02 -.120E+03 0.369E+02 -.123E+02 0.372E+01 0.513E-02 0.663E-02 -.173E-01 -.222E+02 0.102E+03 -.116E+03 0.591E+02 -.895E+02 0.120E+03 -.369E+02 -.123E+02 -.372E+01 -.513E-02 0.663E-02 0.173E-01 -.222E+02 -.102E+03 -.116E+03 0.591E+02 0.895E+02 0.120E+03 -.369E+02 0.123E+02 -.372E+01 -.513E-02 -.663E-02 0.173E-01 0.222E+02 -.102E+03 0.116E+03 -.591E+02 0.895E+02 -.120E+03 0.369E+02 0.123E+02 0.372E+01 0.513E-02 -.663E-02 -.173E-01 -.180E+02 0.340E+02 -.287E+02 0.394E+02 -.119E+02 0.417E+02 -.214E+02 -.221E+02 -.130E+02 -.128E-02 -.239E-02 0.410E-02 0.180E+02 0.340E+02 0.287E+02 -.394E+02 -.119E+02 -.417E+02 0.214E+02 -.221E+02 0.130E+02 0.128E-02 -.239E-02 -.410E-02 0.180E+02 -.340E+02 0.287E+02 -.394E+02 0.119E+02 -.417E+02 0.214E+02 0.221E+02 0.130E+02 0.128E-02 0.239E-02 -.410E-02 -.180E+02 -.340E+02 -.287E+02 0.394E+02 0.119E+02 0.417E+02 -.214E+02 0.221E+02 -.130E+02 -.128E-02 0.239E-02 0.410E-02 0.341E+02 -.787E-06 -.525E+02 -.624E+02 0.186E-07 0.296E+02 0.282E+02 0.192E-10 0.229E+02 0.389E-02 -.122E-06 -.105E-01 -.341E+02 0.787E-06 0.525E+02 0.624E+02 -.186E-07 -.296E+02 -.282E+02 -.192E-10 -.229E+02 -.389E-02 0.122E-06 0.105E-01 -.738E+02 -.263E-05 -.357E+02 0.819E+02 0.542E-06 0.371E+02 -.795E+01 -.112E-11 -.133E+01 0.237E-03 0.813E-08 0.760E-03 0.738E+02 0.263E-05 0.357E+02 -.819E+02 -.542E-06 -.371E+02 0.795E+01 0.112E-11 0.133E+01 -.237E-03 -.813E-08 -.760E-03 0.298E+02 -.716E-07 -.943E+02 -.336E+02 0.423E-06 0.102E+03 0.386E+01 -.630E-11 -.752E+01 -.216E-05 -.550E-08 0.319E-03 -.298E+02 0.716E-07 0.943E+02 0.336E+02 -.423E-06 -.102E+03 -.386E+01 0.630E-11 0.752E+01 0.216E-05 0.551E-08 -.319E-03 -.532E+02 -.108E-05 -.394E+02 0.600E+02 -.182E-06 0.423E+02 -.677E+01 -.240E-11 -.286E+01 0.270E-04 -.132E-07 -.345E-03 0.532E+02 0.108E-05 0.394E+02 -.600E+02 0.182E-06 -.423E+02 0.677E+01 0.240E-11 0.286E+01 -.270E-04 0.132E-07 0.345E-03 0.482E+02 -.251E-06 -.897E+02 -.534E+02 0.593E-07 0.964E+02 0.521E+01 -.557E-11 -.665E+01 0.122E-03 -.796E-08 -.349E-03 -.482E+02 0.251E-06 0.897E+02 0.534E+02 -.593E-07 -.964E+02 -.521E+01 0.557E-11 0.665E+01 -.122E-03 0.795E-08 0.349E-03 -.356E+02 0.275E+02 -.489E+02 0.399E+02 -.295E+02 0.541E+02 -.436E+01 0.192E+01 -.518E+01 -.169E-04 0.473E-03 -.223E-03 0.356E+02 0.275E+02 0.489E+02 -.399E+02 -.295E+02 -.541E+02 0.436E+01 0.192E+01 0.518E+01 0.169E-04 0.473E-03 0.223E-03 0.356E+02 -.275E+02 0.489E+02 -.399E+02 0.295E+02 -.541E+02 0.436E+01 -.192E+01 0.518E+01 0.169E-04 -.473E-03 0.223E-03 -.356E+02 -.275E+02 -.489E+02 0.399E+02 0.295E+02 0.541E+02 -.436E+01 -.192E+01 -.518E+01 -.169E-04 -.473E-03 -.223E-03 0.415E+02 0.652E+02 0.195E+02 -.457E+02 -.713E+02 -.213E+02 0.419E+01 0.610E+01 0.188E+01 -.154E-03 -.538E-04 0.265E-04 -.415E+02 0.652E+02 -.195E+02 0.457E+02 -.713E+02 0.213E+02 -.419E+01 0.610E+01 -.188E+01 0.154E-03 -.538E-04 -.265E-04 -.415E+02 -.652E+02 -.195E+02 0.457E+02 0.713E+02 0.213E+02 -.419E+01 -.610E+01 -.188E+01 0.154E-03 0.538E-04 -.265E-04 0.415E+02 -.652E+02 0.195E+02 -.457E+02 0.713E+02 -.213E+02 0.419E+01 -.610E+01 0.188E+01 -.154E-03 0.538E-04 0.265E-04 -.627E+02 -.188E+02 0.469E+02 0.697E+02 0.185E+02 -.505E+02 -.698E+01 0.341E+00 0.360E+01 0.135E-03 0.140E-03 0.189E-03 0.627E+02 -.188E+02 -.469E+02 -.697E+02 0.185E+02 0.505E+02 0.698E+01 0.341E+00 -.360E+01 -.135E-03 0.140E-03 -.189E-03 0.627E+02 0.188E+02 -.469E+02 -.697E+02 -.185E+02 0.505E+02 0.698E+01 -.341E+00 -.360E+01 -.135E-03 -.140E-03 -.189E-03 -.627E+02 0.188E+02 0.469E+02 0.697E+02 -.185E+02 -.505E+02 -.698E+01 -.341E+00 0.360E+01 0.135E-03 -.140E-03 0.189E-03 -.192E+02 -.456E+02 -.239E+02 0.205E+02 0.491E+02 0.308E+02 -.130E+01 -.353E+01 -.688E+01 -.269E-03 0.834E-04 0.351E-03 0.192E+02 -.456E+02 0.239E+02 -.205E+02 0.491E+02 -.308E+02 0.130E+01 -.353E+01 0.688E+01 0.269E-03 0.834E-04 -.351E-03 0.192E+02 0.456E+02 0.239E+02 -.205E+02 -.491E+02 -.308E+02 0.130E+01 0.353E+01 0.688E+01 0.269E-03 -.834E-04 -.351E-03 -.192E+02 0.456E+02 -.239E+02 0.205E+02 -.491E+02 0.308E+02 -.130E+01 0.353E+01 -.688E+01 -.269E-03 -.834E-04 0.351E-03 -.531E+02 0.266E+02 0.651E+02 0.588E+02 -.270E+02 -.713E+02 -.565E+01 0.413E+00 0.620E+01 -.520E-03 0.412E-03 -.301E-03 0.531E+02 0.266E+02 -.651E+02 -.588E+02 -.270E+02 0.713E+02 0.565E+01 0.413E+00 -.620E+01 0.520E-03 0.412E-03 0.301E-03 0.531E+02 -.266E+02 -.651E+02 -.588E+02 0.270E+02 0.713E+02 0.565E+01 -.413E+00 -.620E+01 0.520E-03 -.412E-03 0.301E-03 -.531E+02 -.266E+02 0.651E+02 0.588E+02 0.270E+02 -.713E+02 -.565E+01 -.413E+00 0.620E+01 -.520E-03 -.412E-03 -.301E-03 -.307E+02 0.496E+02 -.237E+02 0.334E+02 -.535E+02 0.300E+02 -.266E+01 0.396E+01 -.636E+01 0.306E-03 -.118E-03 -.597E-03 0.307E+02 0.496E+02 0.237E+02 -.334E+02 -.535E+02 -.300E+02 0.266E+01 0.396E+01 0.636E+01 -.306E-03 -.119E-03 0.597E-03 0.307E+02 -.496E+02 0.237E+02 -.334E+02 0.535E+02 -.300E+02 0.266E+01 -.396E+01 0.636E+01 -.306E-03 0.118E-03 0.597E-03 -.307E+02 -.496E+02 -.237E+02 0.334E+02 0.535E+02 0.300E+02 -.266E+01 -.396E+01 -.636E+01 0.306E-03 0.119E-03 -.597E-03 -.309E+01 0.802E+02 -.272E+01 0.382E+01 -.879E+02 0.209E+01 -.756E+00 0.767E+01 0.624E+00 0.453E-04 0.943E-04 0.245E-03 0.309E+01 0.802E+02 0.272E+01 -.382E+01 -.879E+02 -.209E+01 0.756E+00 0.767E+01 -.624E+00 -.453E-04 0.942E-04 -.245E-03 0.309E+01 -.802E+02 0.272E+01 -.382E+01 0.879E+02 -.209E+01 0.756E+00 -.767E+01 -.624E+00 -.453E-04 -.943E-04 -.245E-03 -.309E+01 -.802E+02 -.272E+01 0.382E+01 0.879E+02 0.209E+01 -.756E+00 -.767E+01 0.624E+00 0.453E-04 -.942E-04 0.245E-03 0.463E+02 -.106E+02 0.212E+02 -.531E+02 0.124E+02 -.250E+02 0.678E+01 -.178E+01 0.381E+01 0.108E-03 -.181E-05 0.452E-03 -.463E+02 -.106E+02 -.212E+02 0.531E+02 0.124E+02 0.250E+02 -.678E+01 -.178E+01 -.381E+01 -.108E-03 -.183E-05 -.452E-03 -.463E+02 0.106E+02 -.212E+02 0.531E+02 -.124E+02 0.250E+02 -.678E+01 0.178E+01 -.381E+01 -.108E-03 0.181E-05 -.452E-03 0.463E+02 0.106E+02 0.212E+02 -.531E+02 -.124E+02 -.250E+02 0.678E+01 0.178E+01 0.381E+01 0.108E-03 0.183E-05 0.452E-03 -.593E+02 0.101E-05 0.156E+02 0.664E+02 0.170E-06 -.181E+02 -.707E+01 0.206E-11 0.246E+01 -.644E-03 -.183E-07 -.448E-03 0.593E+02 -.101E-05 -.156E+02 -.664E+02 -.170E-06 0.181E+02 0.707E+01 -.206E-11 -.246E+01 0.644E-03 0.183E-07 0.448E-03 0.135E+02 -.779E-08 -.801E+02 -.139E+02 -.120E-07 0.882E+02 0.438E+00 -.682E-11 -.814E+01 -.102E-04 -.142E-07 0.407E-04 -.135E+02 0.779E-08 0.801E+02 0.139E+02 0.120E-07 -.882E+02 -.438E+00 0.682E-11 0.814E+01 0.102E-04 0.142E-07 -.407E-04 ----------------------------------------------------------------------------------------------- -.239E-09 -.231E-09 0.138E-09 -.204E-12 0.687E-12 0.426E-13 -.444E-14 -.178E-14 -.142E-13 -.994E-11 0.168E-10 -.853E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43590 0.00000 3.86808 0.017816 -0.000000 -0.001391 5.54022 0.00000 5.47447 -0.017816 0.000000 0.001391 2.93069 0.00000 8.85309 -0.006342 0.000000 0.002847 16.04543 0.00000 0.48945 0.006342 -0.000000 -0.002847 23.00966 4.92826 7.78515 0.002566 0.003781 -0.004730 15.86649 4.92826 1.33998 -0.002566 0.003781 0.004730 5.91647 3.08562 1.44869 -0.002566 -0.003781 0.004730 13.05965 3.08562 7.89385 0.002566 -0.003781 -0.004730 9.48806 0.00000 4.67127 -0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.51305 4.00694 4.72562 -0.000000 0.000000 -0.000000 14.46307 4.00694 4.61692 -0.000000 0.000000 -0.000000 19.70531 4.01548 2.14281 -0.008449 -0.034956 0.014704 19.17084 4.01548 6.98232 0.008449 -0.034956 -0.014704 9.22083 3.99840 7.09103 0.008449 0.034956 -0.014704 9.75529 3.99840 2.25151 -0.008449 0.034956 0.014704 21.33759 5.27046 4.70949 -0.026362 0.007819 -0.003079 17.53856 5.27046 4.41564 0.026362 0.007819 0.003079 7.58855 2.74341 4.52435 0.026362 -0.007819 0.003079 11.38758 2.74341 4.81820 -0.026362 -0.007819 -0.003079 17.04431 2.75038 9.24965 0.043751 -0.059650 0.055605 21.83184 2.75038 -0.12452 -0.043751 -0.059650 -0.055605 11.88183 5.26349 -0.01582 -0.043751 0.059650 -0.055605 7.09429 5.26349 9.35836 0.043751 0.059650 0.055605 3.90356 0.00000 2.54573 0.012338 0.000000 0.010474 15.07256 0.00000 6.79681 -0.012338 -0.000000 -0.010474 2.24196 0.00000 5.76359 0.023717 0.000000 0.004866 16.73417 0.00000 3.57895 -0.023717 -0.000000 -0.004866 23.43142 6.22240 1.02637 -0.014835 0.001984 -0.009606 15.44473 6.22240 8.09876 0.014835 0.001984 0.009606 5.49471 1.79148 8.20747 0.014835 -0.001984 0.009606 13.48141 1.79148 1.13508 -0.014835 -0.001984 -0.009606 20.44314 3.86292 8.56594 0.021590 0.013841 -0.006088 18.43301 3.86292 0.55919 -0.021590 0.013841 0.006088 8.48300 4.15095 0.66790 -0.021590 -0.013841 0.006088 10.49313 4.15095 8.67464 0.021590 -0.013841 -0.006088 20.92925 4.16261 3.81986 0.004795 -0.036849 -0.043463 17.94690 4.16261 5.30527 -0.004795 -0.036849 0.043463 7.99688 3.85127 5.41397 -0.004795 0.036849 0.043463 10.97924 3.85127 3.92857 0.004795 0.036849 -0.043463 20.75329 5.08514 6.05134 0.015225 0.014923 0.050257 18.12286 5.08514 3.07379 -0.015225 0.014923 -0.050257 8.17285 2.92873 3.18250 -0.015225 -0.014923 -0.050257 10.80328 2.92873 6.16004 0.015225 -0.014923 0.050257 20.89217 6.58269 4.11905 0.015362 0.013040 -0.004333 17.98398 6.58269 5.00608 -0.015362 0.013040 0.004333 8.03396 1.43119 5.11478 -0.015362 -0.013040 0.004333 10.94216 1.43119 4.22776 0.015362 -0.013040 -0.004333 20.38558 1.45107 8.85890 0.031981 0.022806 0.002400 18.49057 1.45107 0.26623 -0.031981 0.022806 -0.002400 8.54056 6.56281 0.37493 -0.031981 -0.022806 -0.002400 10.43556 6.56281 8.96761 0.031981 -0.022806 0.002400 21.29491 2.95138 1.25209 0.007943 0.009099 0.032974 17.58124 2.95138 7.87304 -0.007943 0.009099 -0.032974 7.63123 5.06250 7.98174 -0.007943 -0.009099 -0.032974 11.34489 5.06250 1.36080 0.007943 -0.009099 0.032974 22.82473 5.34174 4.81316 -0.020684 0.012579 0.009603 16.05142 5.34174 4.31197 0.020684 0.012579 -0.009603 6.10141 2.67213 4.42068 0.020684 -0.012579 -0.009603 12.87472 2.67213 4.92186 -0.020684 -0.012579 0.009603 3.40204 2.69029 0.11046 -0.031138 0.011434 0.000279 15.57408 2.69029 9.23208 0.031138 0.011434 -0.000279 25.52409 5.32359 9.12338 0.031138 -0.011434 -0.000279 13.35206 5.32359 0.00175 -0.031138 -0.011434 0.000279 0.75104 0.00000 1.93521 -0.129222 0.000000 0.044678 18.22508 0.00000 7.40733 0.129222 -0.000000 -0.044678 10.01691 0.00000 6.63042 -0.011975 0.000000 0.022177 8.95921 0.00000 2.71212 0.011975 -0.000000 -0.022177 3.64418 2.73481 6.10707 0.002125 0.006145 -0.001794 15.33195 2.73481 3.23547 -0.002125 0.006145 0.001794 25.28196 5.27907 3.12677 -0.002125 -0.006145 0.001794 13.59419 5.27907 5.99837 0.002125 -0.006145 -0.001794 20.43221 5.83497 1.48313 -0.008108 0.017974 -0.005917 18.44394 5.83497 7.64200 0.008108 0.017974 0.005917 8.49393 2.17890 7.75070 0.008108 -0.017974 0.005917 10.48220 2.17890 1.59184 -0.008108 -0.017974 -0.005917 19.82633 2.19136 6.20335 -0.016215 0.032357 0.061155 19.04982 2.19136 2.92178 0.016215 0.032357 -0.061155 9.09980 5.82252 3.03049 0.016215 -0.032357 -0.061155 9.87632 5.82252 6.31205 -0.016215 -0.032357 0.061155 3.60785 2.99981 3.18370 0.014997 -0.015819 0.006447 15.36828 2.99981 6.15884 -0.014997 -0.015819 -0.006447 25.31829 5.01406 6.05013 -0.014997 0.015819 -0.006447 13.55786 5.01406 3.07500 0.014997 0.015819 0.006447 12.28853 0.00000 7.91160 -0.010984 -0.000000 -0.004829 6.68759 0.00000 1.43094 0.010984 0.000000 0.004829 1.71641 0.00000 2.11278 0.089196 0.000000 0.007312 17.25972 0.00000 7.22976 -0.089196 -0.000000 -0.007312 0.31779 0.00000 2.80604 0.007421 -0.000000 -0.041978 18.65834 0.00000 6.53650 -0.007421 0.000000 0.041978 10.93148 0.00000 7.03340 0.027188 -0.000000 -0.021818 8.04464 0.00000 2.30915 -0.027188 0.000000 0.021818 9.42166 0.00000 7.39804 -0.019949 0.000000 0.002759 9.55447 0.00000 1.94451 0.019949 -0.000000 -0.002759 4.26282 2.43799 6.84297 -0.010185 -0.007088 -0.004811 14.71330 2.43799 2.49957 0.010185 -0.007088 0.004811 24.66332 5.57589 2.39086 0.010185 0.007088 0.004811 14.21283 5.57589 6.73427 -0.010185 0.007088 -0.004811 3.11352 1.93002 5.87199 0.006348 -0.003091 0.009435 15.86260 1.93002 3.47055 -0.006348 -0.003091 -0.009435 25.81261 6.08386 3.36184 -0.006348 0.003091 -0.009435 13.06354 6.08386 5.76329 0.006348 0.003091 0.009435 21.32052 5.79478 1.05180 0.019831 -0.006095 -0.014784 17.55563 5.79478 8.07333 -0.019831 -0.006095 0.014784 7.60561 2.21910 8.18204 -0.019831 0.006095 0.014784 11.37051 2.21910 1.16050 0.019831 0.006095 -0.014784 20.61845 6.27632 2.34799 -0.009765 0.004280 0.004738 18.25770 6.27632 6.77714 0.009765 0.004280 -0.004738 8.30769 1.73756 6.88585 0.009765 -0.004280 -0.004738 10.66843 1.73756 2.45669 -0.009765 -0.004280 0.004738 20.49906 2.13957 5.50013 0.009563 -0.002840 -0.009311 18.37709 2.13957 3.62500 -0.009563 -0.002840 0.009311 8.42708 5.87431 3.73371 -0.009563 0.002840 0.009311 10.54905 5.87431 5.60883 0.009563 0.002840 -0.009311 20.18122 1.69784 6.98175 0.013773 0.002122 -0.043980 18.69493 1.69784 2.14338 -0.013773 0.002122 0.043980 8.74492 6.31604 2.25209 -0.013773 -0.002122 0.043980 10.23121 6.31604 7.09045 0.013773 -0.002122 -0.043980 3.69609 2.01794 3.09793 -0.005325 0.003303 0.004449 15.28003 2.01794 6.24462 0.005325 0.003303 -0.004449 25.23004 5.99593 6.13591 0.005325 -0.003303 -0.004449 13.64611 5.99593 2.98922 -0.005325 -0.003303 0.004449 22.66676 3.20726 2.49298 -0.000585 0.005021 0.004425 16.20939 3.20726 6.63215 0.000585 0.005021 -0.004425 6.25937 4.80662 6.74085 0.000585 -0.005021 -0.004425 12.71675 4.80662 2.60169 -0.000585 -0.005021 0.004425 13.23554 0.00000 7.61394 0.003685 0.000000 0.002442 5.74058 0.00000 1.72861 -0.003685 -0.000000 -0.002442 12.26315 0.00000 8.89222 0.014488 -0.000000 -0.005956 6.71297 0.00000 0.45032 -0.014488 0.000000 0.005956 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7343092122 eV energy without entropy= -689.7343092122 energy(sigma->0) = -689.73430921 d Force = 0.7821318E-03[-0.116E-03, 0.168E-02] d Energy = 0.7434241E-03 0.387E-04 d Force =-0.3967581E+01[-0.397E+01,-0.397E+01] d Ewald =-0.4611354E+01 0.644E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.8212454E-03 (-0.2272673E-01) number of electron 560.0000013 magnetization augmentation part 35.0952010 magnetization free energy = -0.677349905133E+03 energy without entropy= -0.677349905133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.4492336E-03 (-0.5106148E-03) number of electron 560.0000013 magnetization augmentation part 35.0942217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8624 0.8624 free energy = -0.677350354366E+03 energy without entropy= -0.677350354366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2928240E-04 (-0.7931163E-05) number of electron 560.0000013 magnetization augmentation part 35.0941751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5267 1.0136 2.0398 free energy = -0.677350325084E+03 energy without entropy= -0.677350325084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1173153E-04 (-0.8635587E-05) number of electron 560.0000013 magnetization augmentation part 35.0943636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 2.2188 1.0312 0.8878 free energy = -0.677350313352E+03 energy without entropy= -0.677350313352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.1136650E-06 (-0.1364775E-05) number of electron 560.0000013 magnetization augmentation part 35.0943636 magnetization free energy = -0.677350313466E+03 energy without entropy= -0.677350313466E+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 -35.4950 2 -35.4950 3 -35.1201 4 -35.1201 5 -35.0409 6 -35.0409 7 -35.0409 8 -35.0409 9 -39.1110 10 -39.1584 11 -39.0342 12 -39.0342 13 -39.0343 14 -39.0343 15 -39.0343 16 -39.0343 17 -95.1291 18 -95.1291 19 -95.1291 20 -95.1291 21 -94.8492 22 -94.8492 23 -94.8492 24 -94.8492 25 -93.8608 26 -93.8608 27 -93.3174 28 -93.3174 29 -93.2306 30 -93.2306 31 -93.2306 32 -93.2306 33 -74.4132 34 -74.4132 35 -74.4132 36 -74.4132 37 -74.6206 38 -74.6206 39 -74.6206 40 -74.6206 41 -74.6134 42 -74.6134 43 -74.6134 44 -74.6134 45 -74.8097 46 -74.8097 47 -74.8097 48 -74.8097 49 -74.5748 50 -74.5748 51 -74.5748 52 -74.5748 53 -74.5104 54 -74.5104 55 -74.5104 56 -74.5104 57 -74.7101 58 -74.7101 59 -74.7101 60 -74.7101 61 -74.1851 62 -74.1851 63 -74.1851 64 -74.1851 65 -75.1804 66 -75.1804 67 -74.8698 68 -74.8698 69 -75.0831 70 -75.0831 71 -75.0831 72 -75.0831 73 -74.8570 74 -74.8570 75 -74.8570 76 -74.8570 77 -75.2936 78 -75.2936 79 -75.2936 80 -75.2936 81 -75.1111 82 -75.1111 83 -75.1111 84 -75.1111 85 -75.0615 86 -75.0615 87 -38.7160 88 -38.7160 89 -39.0711 90 -39.0711 91 -38.0196 92 -38.0196 93 -38.9537 94 -38.9537 95 -38.2350 96 -38.2350 97 -38.2350 98 -38.2350 99 -38.5508 100 -38.5508 101 -38.5508 102 -38.5508 103 -38.2658 104 -38.2658 105 -38.2658 106 -38.2658 107 -38.4900 108 -38.4900 109 -38.4900 110 -38.4900 111 -39.0521 112 -39.0521 113 -39.0521 114 -39.0521 115 -38.7447 116 -38.7447 117 -38.7447 118 -38.7447 119 -38.6065 120 -38.6065 121 -38.6065 122 -38.6065 123 -38.4553 124 -38.4553 125 -38.4553 126 -38.4553 127 -38.5676 128 -38.5676 129 -38.7340 130 -38.7340 E-fermi : -0.2335 XC(G=0): -8.5471 alpha+bet : -7.7355 Fermi energy: -0.2334924631 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2123 2.00000 2 -28.2123 2.00000 3 -27.8550 2.00000 4 -27.8549 2.00000 5 -27.7711 2.00000 6 -27.7711 2.00000 7 -27.7649 2.00000 8 -27.7648 2.00000 9 -23.5650 2.00000 10 -23.5561 2.00000 11 -23.4999 2.00000 12 -23.4970 2.00000 13 -23.2542 2.00000 14 -23.2486 2.00000 15 -23.1942 2.00000 16 -23.1897 2.00000 17 -20.0656 2.00000 18 -20.0388 2.00000 19 -20.0001 2.00000 20 -19.9749 2.00000 21 -19.9278 2.00000 22 -19.9061 2.00000 23 -19.8842 2.00000 24 -19.8802 2.00000 25 -19.8235 2.00000 26 -19.8037 2.00000 27 -19.7880 2.00000 28 -19.7875 2.00000 29 -19.6975 2.00000 30 -19.6917 2.00000 31 -19.6844 2.00000 32 -19.6803 2.00000 33 -19.6732 2.00000 34 -19.6493 2.00000 35 -19.6413 2.00000 36 -19.6335 2.00000 37 -19.4171 2.00000 38 -19.3771 2.00000 39 -19.3699 2.00000 40 -19.3606 2.00000 41 -19.3267 2.00000 42 -19.3256 2.00000 43 -19.3033 2.00000 44 -19.2994 2.00000 45 -19.2810 2.00000 46 -19.2786 2.00000 47 -19.2273 2.00000 48 -19.2197 2.00000 49 -19.1990 2.00000 50 -19.1565 2.00000 51 -19.0937 2.00000 52 -19.0800 2.00000 53 -19.0759 2.00000 54 -19.0622 2.00000 55 -19.0169 2.00000 56 -19.0143 2.00000 57 -19.0098 2.00000 58 -18.9978 2.00000 59 -18.9653 2.00000 60 -18.9385 2.00000 61 -18.9055 2.00000 62 -18.8752 2.00000 63 -13.5174 2.00000 64 -13.5160 2.00000 65 -12.9852 2.00000 66 -12.9800 2.00000 67 -12.8992 2.00000 68 -12.8970 2.00000 69 -12.8500 2.00000 70 -12.8469 2.00000 71 -11.7150 2.00000 72 -11.7150 2.00000 73 -11.7134 2.00000 74 -11.7116 2.00000 75 -11.6868 2.00000 76 -11.6867 2.00000 77 -11.3888 2.00000 78 -11.3837 2.00000 79 -11.3621 2.00000 80 -11.3599 2.00000 81 -11.3565 2.00000 82 -11.3537 2.00000 83 -11.3398 2.00000 84 -11.3388 2.00000 85 -11.3141 2.00000 86 -11.3115 2.00000 87 -11.2864 2.00000 88 -11.2821 2.00000 89 -11.2601 2.00000 90 -11.2567 2.00000 91 -11.2556 2.00000 92 -11.2549 2.00000 93 -11.2448 2.00000 94 -11.2427 2.00000 95 -9.5981 2.00000 96 -9.4286 2.00000 97 -9.3920 2.00000 98 -9.2366 2.00000 99 -9.2243 2.00000 100 -9.0004 2.00000 101 -8.9890 2.00000 102 -8.8404 2.00000 103 -8.1186 2.00000 104 -7.9874 2.00000 105 -7.9105 2.00000 106 -7.8536 2.00000 107 -7.8359 2.00000 108 -7.8220 2.00000 109 -7.7743 2.00000 110 -7.7439 2.00000 111 -7.7421 2.00000 112 -7.6397 2.00000 113 -7.6341 2.00000 114 -7.6054 2.00000 115 -7.5783 2.00000 116 -7.5625 2.00000 117 -7.5360 2.00000 118 -7.4988 2.00000 119 -7.4670 2.00000 120 -7.4560 2.00000 121 -7.4069 2.00000 122 -7.3229 2.00000 123 -7.3197 2.00000 124 -7.2061 2.00000 125 -7.1301 2.00000 126 -7.1226 2.00000 127 -7.0948 2.00000 128 -7.0144 2.00000 129 -6.9171 2.00000 130 -6.8768 2.00000 131 -6.7800 2.00000 132 -6.7686 2.00000 133 -6.7425 2.00000 134 -6.7227 2.00000 135 -6.6787 2.00000 136 -6.6386 2.00000 137 -6.5197 2.00000 138 -6.5160 2.00000 139 -6.5138 2.00000 140 -6.3894 2.00000 141 -6.3715 2.00000 142 -6.3625 2.00000 143 -6.2410 2.00000 144 -6.2329 2.00000 145 -6.0868 2.00000 146 -6.0842 2.00000 147 -5.8994 2.00000 148 -5.8600 2.00000 149 -5.4930 2.00000 150 -5.4558 2.00000 151 -5.3267 2.00000 152 -5.3073 2.00000 153 -5.0871 2.00000 154 -5.0328 2.00000 155 -5.0229 2.00000 156 -4.9686 2.00000 157 -4.9622 2.00000 158 -4.8051 2.00000 159 -4.6845 2.00000 160 -4.6728 2.00000 161 -4.6690 2.00000 162 -4.5890 2.00000 163 -4.5480 2.00000 164 -4.5069 2.00000 165 -4.4903 2.00000 166 -4.4494 2.00000 167 -4.3056 2.00000 168 -4.2926 2.00000 169 -3.9385 2.00000 170 -3.8560 2.00000 171 -3.8302 2.00000 172 -3.7925 2.00000 173 -3.7591 2.00000 174 -3.7338 2.00000 175 -3.6567 2.00000 176 -3.6194 2.00000 177 -3.6152 2.00000 178 -3.5789 2.00000 179 -3.5430 2.00000 180 -3.4894 2.00000 181 -3.4031 2.00000 182 -3.3941 2.00000 183 -3.3903 2.00000 184 -3.3768 2.00000 185 -3.3361 2.00000 186 -3.3192 2.00000 187 -3.2970 2.00000 188 -3.2587 2.00000 189 -3.2556 2.00000 190 -3.2347 2.00000 191 -3.1772 2.00000 192 -3.1276 2.00000 193 -3.1126 2.00000 194 -3.0863 2.00000 195 -3.0524 2.00000 196 -2.9816 2.00000 197 -2.9699 2.00000 198 -2.9604 2.00000 199 -2.9451 2.00000 200 -2.8913 2.00000 201 -2.8731 2.00000 202 -2.8092 2.00000 203 -2.7364 2.00000 204 -2.7288 2.00000 205 -2.7187 2.00000 206 -2.6859 2.00000 207 -2.6692 2.00000 208 -2.6564 2.00000 209 -2.5458 2.00000 210 -2.5279 2.00000 211 -2.4300 2.00000 212 -2.3984 2.00000 213 -2.3922 2.00000 214 -2.3828 2.00000 215 -2.3191 2.00000 216 -2.3085 2.00000 217 -2.3022 2.00000 218 -2.2480 2.00000 219 -2.2108 2.00000 220 -2.1516 2.00000 221 -2.0854 2.00000 222 -2.0813 2.00000 223 -2.0654 2.00000 224 -1.9258 2.00000 225 -1.9234 2.00000 226 -1.9155 2.00000 227 -1.9028 2.00000 228 -1.8767 2.00000 229 -1.6812 2.00000 230 -1.6776 2.00000 231 -1.6708 2.00000 232 -1.6569 2.00000 233 -1.6221 2.00000 234 -1.6161 2.00000 235 -1.5446 2.00000 236 -1.5137 2.00000 237 -1.4283 2.00000 238 -1.4252 2.00000 239 -1.4111 2.00000 240 -1.3532 2.00000 241 -1.3201 2.00000 242 -1.3093 2.00000 243 -1.3076 2.00000 244 -1.3029 2.00000 245 -1.2673 2.00000 246 -1.2259 2.00000 247 -1.2166 2.00000 248 -1.1988 2.00000 249 -1.1902 2.00000 250 -1.1708 2.00000 251 -1.1390 2.00000 252 -1.1083 2.00000 253 -1.1033 2.00000 254 -1.0764 2.00000 255 -1.0764 2.00000 256 -1.0598 2.00000 257 -1.0437 2.00000 258 -1.0286 2.00000 259 -1.0142 2.00000 260 -1.0079 2.00000 261 -0.9870 2.00000 262 -0.9851 2.00000 263 -0.9814 2.00000 264 -0.9779 2.00000 265 -0.9644 2.00000 266 -0.9511 2.00000 267 -0.8992 2.00000 268 -0.8953 2.00000 269 -0.8674 2.00000 270 -0.8513 2.00000 271 -0.8094 2.00000 272 -0.8094 2.00000 273 -0.8005 2.00000 274 -0.7659 2.00000 275 -0.7018 2.00000 276 -0.6994 2.00000 277 -0.6977 2.00000 278 -0.6958 2.00000 279 -0.4993 2.00000 280 -0.4884 2.00000 281 4.4776 0.00000 282 5.6113 0.00000 283 5.7930 0.00000 284 6.1123 0.00000 285 6.2181 0.00000 286 6.3808 0.00000 287 6.4432 0.00000 288 6.5010 0.00000 289 6.6472 0.00000 290 6.7466 0.00000 291 6.8413 0.00000 292 6.9370 0.00000 293 6.9874 0.00000 294 7.0239 0.00000 295 7.1595 0.00000 296 7.1827 0.00000 297 7.1862 0.00000 298 7.2670 0.00000 299 7.4003 0.00000 300 7.4863 0.00000 301 7.5052 0.00000 302 7.5161 0.00000 303 7.5868 0.00000 304 7.5885 0.00000 305 7.6062 0.00000 306 7.6170 0.00000 307 7.6343 0.00000 308 7.7426 0.00000 309 7.7630 0.00000 310 7.7963 0.00000 311 7.8211 0.00000 312 7.8423 0.00000 313 7.8742 0.00000 314 7.9528 0.00000 315 7.9591 0.00000 316 7.9662 0.00000 317 8.0017 0.00000 318 8.0023 0.00000 319 8.0414 0.00000 320 8.0689 0.00000 321 8.0853 0.00000 322 8.1180 0.00000 323 8.1467 0.00000 324 8.2288 0.00000 325 8.2636 0.00000 326 8.2696 0.00000 327 8.2801 0.00000 328 8.3139 0.00000 329 8.3766 0.00000 330 8.4178 0.00000 331 8.4651 0.00000 332 8.5017 0.00000 333 8.5232 0.00000 334 8.5277 0.00000 335 8.5279 0.00000 336 8.5710 0.00000 337 8.6084 0.00000 338 8.6168 0.00000 339 8.7095 0.00000 340 8.7242 0.00000 341 8.7554 0.00000 342 8.7708 0.00000 343 8.7858 0.00000 344 8.8030 0.00000 345 8.8047 0.00000 346 8.8645 0.00000 347 8.9024 0.00000 348 8.9501 0.00000 349 8.9536 0.00000 350 9.0388 0.00000 351 9.0463 0.00000 352 9.0634 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2123 2.00000 2 -28.2123 2.00000 3 -27.8550 2.00000 4 -27.8550 2.00000 5 -27.7711 2.00000 6 -27.7711 2.00000 7 -27.7648 2.00000 8 -27.7648 2.00000 9 -23.5642 2.00000 10 -23.5569 2.00000 11 -23.5007 2.00000 12 -23.4961 2.00000 13 -23.2546 2.00000 14 -23.2482 2.00000 15 -23.1937 2.00000 16 -23.1902 2.00000 17 -20.0655 2.00000 18 -20.0381 2.00000 19 -20.0005 2.00000 20 -19.9766 2.00000 21 -19.9258 2.00000 22 -19.9042 2.00000 23 -19.8841 2.00000 24 -19.8821 2.00000 25 -19.8241 2.00000 26 -19.8041 2.00000 27 -19.7886 2.00000 28 -19.7876 2.00000 29 -19.6961 2.00000 30 -19.6932 2.00000 31 -19.6877 2.00000 32 -19.6772 2.00000 33 -19.6713 2.00000 34 -19.6517 2.00000 35 -19.6374 2.00000 36 -19.6357 2.00000 37 -19.4149 2.00000 38 -19.3788 2.00000 39 -19.3700 2.00000 40 -19.3623 2.00000 41 -19.3308 2.00000 42 -19.3220 2.00000 43 -19.3021 2.00000 44 -19.3008 2.00000 45 -19.2811 2.00000 46 -19.2762 2.00000 47 -19.2341 2.00000 48 -19.2159 2.00000 49 -19.1914 2.00000 50 -19.1619 2.00000 51 -19.0928 2.00000 52 -19.0801 2.00000 53 -19.0758 2.00000 54 -19.0630 2.00000 55 -19.0167 2.00000 56 -19.0145 2.00000 57 -19.0104 2.00000 58 -18.9970 2.00000 59 -18.9655 2.00000 60 -18.9383 2.00000 61 -18.9054 2.00000 62 -18.8754 2.00000 63 -13.5167 2.00000 64 -13.5167 2.00000 65 -12.9829 2.00000 66 -12.9824 2.00000 67 -12.8984 2.00000 68 -12.8980 2.00000 69 -12.8485 2.00000 70 -12.8480 2.00000 71 -11.7153 2.00000 72 -11.7149 2.00000 73 -11.7128 2.00000 74 -11.7122 2.00000 75 -11.6868 2.00000 76 -11.6867 2.00000 77 -11.3867 2.00000 78 -11.3865 2.00000 79 -11.3627 2.00000 80 -11.3625 2.00000 81 -11.3521 2.00000 82 -11.3519 2.00000 83 -11.3410 2.00000 84 -11.3406 2.00000 85 -11.3126 2.00000 86 -11.3125 2.00000 87 -11.2841 2.00000 88 -11.2841 2.00000 89 -11.2587 2.00000 90 -11.2583 2.00000 91 -11.2555 2.00000 92 -11.2553 2.00000 93 -11.2436 2.00000 94 -11.2436 2.00000 95 -9.5865 2.00000 96 -9.4593 2.00000 97 -9.3772 2.00000 98 -9.2592 2.00000 99 -9.1726 2.00000 100 -9.0532 2.00000 101 -8.9569 2.00000 102 -8.8463 2.00000 103 -8.1093 2.00000 104 -7.9892 2.00000 105 -7.9463 2.00000 106 -7.8372 2.00000 107 -7.8281 2.00000 108 -7.8155 2.00000 109 -7.7675 2.00000 110 -7.7670 2.00000 111 -7.6978 2.00000 112 -7.6976 2.00000 113 -7.5887 2.00000 114 -7.5840 2.00000 115 -7.5762 2.00000 116 -7.5696 2.00000 117 -7.5321 2.00000 118 -7.5283 2.00000 119 -7.4643 2.00000 120 -7.4551 2.00000 121 -7.3942 2.00000 122 -7.3395 2.00000 123 -7.2831 2.00000 124 -7.2205 2.00000 125 -7.1510 2.00000 126 -7.1245 2.00000 127 -7.0991 2.00000 128 -7.0865 2.00000 129 -6.8589 2.00000 130 -6.8495 2.00000 131 -6.8098 2.00000 132 -6.7702 2.00000 133 -6.7327 2.00000 134 -6.6855 2.00000 135 -6.6799 2.00000 136 -6.6374 2.00000 137 -6.5642 2.00000 138 -6.5256 2.00000 139 -6.4916 2.00000 140 -6.3900 2.00000 141 -6.3755 2.00000 142 -6.3613 2.00000 143 -6.2368 2.00000 144 -6.2346 2.00000 145 -6.0932 2.00000 146 -6.0757 2.00000 147 -5.8914 2.00000 148 -5.8684 2.00000 149 -5.4811 2.00000 150 -5.4630 2.00000 151 -5.3471 2.00000 152 -5.3038 2.00000 153 -5.0640 2.00000 154 -5.0495 2.00000 155 -5.0218 2.00000 156 -4.9755 2.00000 157 -4.8923 2.00000 158 -4.8644 2.00000 159 -4.6931 2.00000 160 -4.6833 2.00000 161 -4.6077 2.00000 162 -4.5878 2.00000 163 -4.5456 2.00000 164 -4.5367 2.00000 165 -4.4825 2.00000 166 -4.4723 2.00000 167 -4.3134 2.00000 168 -4.2891 2.00000 169 -3.9488 2.00000 170 -3.8703 2.00000 171 -3.8097 2.00000 172 -3.7898 2.00000 173 -3.7544 2.00000 174 -3.7287 2.00000 175 -3.6757 2.00000 176 -3.6550 2.00000 177 -3.5834 2.00000 178 -3.5744 2.00000 179 -3.5437 2.00000 180 -3.5119 2.00000 181 -3.3992 2.00000 182 -3.3953 2.00000 183 -3.3749 2.00000 184 -3.3610 2.00000 185 -3.3167 2.00000 186 -3.3154 2.00000 187 -3.2984 2.00000 188 -3.2890 2.00000 189 -3.2509 2.00000 190 -3.2281 2.00000 191 -3.1855 2.00000 192 -3.1095 2.00000 193 -3.1028 2.00000 194 -3.0743 2.00000 195 -3.0526 2.00000 196 -3.0209 2.00000 197 -3.0132 2.00000 198 -2.9640 2.00000 199 -2.9227 2.00000 200 -2.8679 2.00000 201 -2.8411 2.00000 202 -2.8272 2.00000 203 -2.7252 2.00000 204 -2.7247 2.00000 205 -2.7044 2.00000 206 -2.6911 2.00000 207 -2.6757 2.00000 208 -2.6606 2.00000 209 -2.5556 2.00000 210 -2.5214 2.00000 211 -2.4221 2.00000 212 -2.4194 2.00000 213 -2.3685 2.00000 214 -2.3617 2.00000 215 -2.3194 2.00000 216 -2.3155 2.00000 217 -2.3067 2.00000 218 -2.2725 2.00000 219 -2.2352 2.00000 220 -2.1272 2.00000 221 -2.0990 2.00000 222 -2.0726 2.00000 223 -2.0514 2.00000 224 -1.9331 2.00000 225 -1.9285 2.00000 226 -1.9186 2.00000 227 -1.8985 2.00000 228 -1.8875 2.00000 229 -1.6801 2.00000 230 -1.6776 2.00000 231 -1.6574 2.00000 232 -1.6475 2.00000 233 -1.6378 2.00000 234 -1.5880 2.00000 235 -1.5345 2.00000 236 -1.5336 2.00000 237 -1.4430 2.00000 238 -1.4305 2.00000 239 -1.4046 2.00000 240 -1.3431 2.00000 241 -1.3428 2.00000 242 -1.3163 2.00000 243 -1.2907 2.00000 244 -1.2866 2.00000 245 -1.2587 2.00000 246 -1.2374 2.00000 247 -1.2223 2.00000 248 -1.2174 2.00000 249 -1.1830 2.00000 250 -1.1530 2.00000 251 -1.1496 2.00000 252 -1.1106 2.00000 253 -1.1079 2.00000 254 -1.1075 2.00000 255 -1.0671 2.00000 256 -1.0667 2.00000 257 -1.0542 2.00000 258 -1.0207 2.00000 259 -1.0100 2.00000 260 -0.9981 2.00000 261 -0.9901 2.00000 262 -0.9777 2.00000 263 -0.9669 2.00000 264 -0.9651 2.00000 265 -0.9407 2.00000 266 -0.9266 2.00000 267 -0.9175 2.00000 268 -0.9029 2.00000 269 -0.8797 2.00000 270 -0.8607 2.00000 271 -0.8421 2.00000 272 -0.8095 2.00000 273 -0.8064 2.00000 274 -0.7609 2.00000 275 -0.7145 2.00000 276 -0.7073 2.00000 277 -0.6974 2.00000 278 -0.6496 2.00000 279 -0.5080 2.00000 280 -0.4972 2.00000 281 4.8342 0.00000 282 4.9838 0.00000 283 5.9058 0.00000 284 5.9813 0.00000 285 6.2562 0.00000 286 6.4410 0.00000 287 6.4562 0.00000 288 6.5529 0.00000 289 6.7016 0.00000 290 6.8141 0.00000 291 6.9439 0.00000 292 7.0216 0.00000 293 7.0749 0.00000 294 7.0844 0.00000 295 7.1005 0.00000 296 7.2161 0.00000 297 7.2339 0.00000 298 7.3500 0.00000 299 7.3675 0.00000 300 7.3705 0.00000 301 7.4407 0.00000 302 7.4538 0.00000 303 7.5438 0.00000 304 7.5993 0.00000 305 7.6166 0.00000 306 7.6604 0.00000 307 7.6976 0.00000 308 7.7124 0.00000 309 7.7165 0.00000 310 7.7714 0.00000 311 7.7871 0.00000 312 7.8186 0.00000 313 7.8518 0.00000 314 7.8695 0.00000 315 7.9010 0.00000 316 7.9454 0.00000 317 7.9665 0.00000 318 8.0140 0.00000 319 8.0432 0.00000 320 8.0689 0.00000 321 8.1125 0.00000 322 8.1587 0.00000 323 8.1623 0.00000 324 8.2172 0.00000 325 8.2681 0.00000 326 8.2754 0.00000 327 8.3007 0.00000 328 8.3152 0.00000 329 8.3723 0.00000 330 8.3845 0.00000 331 8.3866 0.00000 332 8.4522 0.00000 333 8.4798 0.00000 334 8.5192 0.00000 335 8.5644 0.00000 336 8.6021 0.00000 337 8.6023 0.00000 338 8.6486 0.00000 339 8.6913 0.00000 340 8.7487 0.00000 341 8.7651 0.00000 342 8.7660 0.00000 343 8.7861 0.00000 344 8.8096 0.00000 345 8.8256 0.00000 346 8.8594 0.00000 347 8.9312 0.00000 348 8.9744 0.00000 349 8.9770 0.00000 350 9.0061 0.00000 351 9.0350 0.00000 352 9.0552 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2123 2.00000 2 -28.2123 2.00000 3 -27.8550 2.00000 4 -27.8549 2.00000 5 -27.7711 2.00000 6 -27.7711 2.00000 7 -27.7649 2.00000 8 -27.7648 2.00000 9 -23.5635 2.00000 10 -23.5576 2.00000 11 -23.5015 2.00000 12 -23.4953 2.00000 13 -23.2551 2.00000 14 -23.2478 2.00000 15 -23.1933 2.00000 16 -23.1906 2.00000 17 -20.0658 2.00000 18 -20.0384 2.00000 19 -19.9999 2.00000 20 -19.9751 2.00000 21 -19.9241 2.00000 22 -19.9058 2.00000 23 -19.8844 2.00000 24 -19.8835 2.00000 25 -19.8250 2.00000 26 -19.8027 2.00000 27 -19.7908 2.00000 28 -19.7864 2.00000 29 -19.6944 2.00000 30 -19.6924 2.00000 31 -19.6922 2.00000 32 -19.6722 2.00000 33 -19.6720 2.00000 34 -19.6545 2.00000 35 -19.6373 2.00000 36 -19.6345 2.00000 37 -19.4124 2.00000 38 -19.3805 2.00000 39 -19.3702 2.00000 40 -19.3637 2.00000 41 -19.3354 2.00000 42 -19.3188 2.00000 43 -19.3035 2.00000 44 -19.2984 2.00000 45 -19.2813 2.00000 46 -19.2746 2.00000 47 -19.2402 2.00000 48 -19.2082 2.00000 49 -19.1870 2.00000 50 -19.1682 2.00000 51 -19.0937 2.00000 52 -19.0799 2.00000 53 -19.0756 2.00000 54 -19.0626 2.00000 55 -19.0165 2.00000 56 -19.0146 2.00000 57 -19.0112 2.00000 58 -18.9960 2.00000 59 -18.9656 2.00000 60 -18.9381 2.00000 61 -18.9053 2.00000 62 -18.8757 2.00000 63 -13.5173 2.00000 64 -13.5161 2.00000 65 -12.9849 2.00000 66 -12.9804 2.00000 67 -12.8987 2.00000 68 -12.8973 2.00000 69 -12.8502 2.00000 70 -12.8465 2.00000 71 -11.7155 2.00000 72 -11.7147 2.00000 73 -11.7128 2.00000 74 -11.7123 2.00000 75 -11.6869 2.00000 76 -11.6866 2.00000 77 -11.3885 2.00000 78 -11.3840 2.00000 79 -11.3617 2.00000 80 -11.3603 2.00000 81 -11.3572 2.00000 82 -11.3531 2.00000 83 -11.3406 2.00000 84 -11.3383 2.00000 85 -11.3137 2.00000 86 -11.3124 2.00000 87 -11.2865 2.00000 88 -11.2818 2.00000 89 -11.2604 2.00000 90 -11.2563 2.00000 91 -11.2561 2.00000 92 -11.2544 2.00000 93 -11.2448 2.00000 94 -11.2428 2.00000 95 -9.5979 2.00000 96 -9.4229 2.00000 97 -9.3834 2.00000 98 -9.2389 2.00000 99 -9.2119 2.00000 100 -9.0351 2.00000 101 -9.0208 2.00000 102 -8.7949 2.00000 103 -8.1111 2.00000 104 -7.9954 2.00000 105 -7.9265 2.00000 106 -7.8685 2.00000 107 -7.8282 2.00000 108 -7.8148 2.00000 109 -7.7711 2.00000 110 -7.7620 2.00000 111 -7.7392 2.00000 112 -7.6137 2.00000 113 -7.5986 2.00000 114 -7.5979 2.00000 115 -7.5894 2.00000 116 -7.5647 2.00000 117 -7.5280 2.00000 118 -7.5091 2.00000 119 -7.4636 2.00000 120 -7.4393 2.00000 121 -7.3904 2.00000 122 -7.3693 2.00000 123 -7.3272 2.00000 124 -7.2259 2.00000 125 -7.1202 2.00000 126 -7.1163 2.00000 127 -7.1011 2.00000 128 -7.0329 2.00000 129 -6.9496 2.00000 130 -6.8851 2.00000 131 -6.7462 2.00000 132 -6.7436 2.00000 133 -6.7401 2.00000 134 -6.6926 2.00000 135 -6.6557 2.00000 136 -6.6539 2.00000 137 -6.5715 2.00000 138 -6.5312 2.00000 139 -6.4998 2.00000 140 -6.3830 2.00000 141 -6.3753 2.00000 142 -6.3543 2.00000 143 -6.2452 2.00000 144 -6.2292 2.00000 145 -6.1025 2.00000 146 -6.0642 2.00000 147 -5.8835 2.00000 148 -5.8772 2.00000 149 -5.5109 2.00000 150 -5.4128 2.00000 151 -5.3695 2.00000 152 -5.3001 2.00000 153 -5.0836 2.00000 154 -5.0568 2.00000 155 -4.9825 2.00000 156 -4.9805 2.00000 157 -4.9192 2.00000 158 -4.8198 2.00000 159 -4.7345 2.00000 160 -4.6765 2.00000 161 -4.6304 2.00000 162 -4.5589 2.00000 163 -4.5447 2.00000 164 -4.5078 2.00000 165 -4.5012 2.00000 166 -4.4850 2.00000 167 -4.3179 2.00000 168 -4.2870 2.00000 169 -3.9644 2.00000 170 -3.8478 2.00000 171 -3.8309 2.00000 172 -3.7864 2.00000 173 -3.7516 2.00000 174 -3.7465 2.00000 175 -3.6469 2.00000 176 -3.6278 2.00000 177 -3.6162 2.00000 178 -3.5571 2.00000 179 -3.5361 2.00000 180 -3.5297 2.00000 181 -3.4287 2.00000 182 -3.3960 2.00000 183 -3.3738 2.00000 184 -3.3598 2.00000 185 -3.3307 2.00000 186 -3.3022 2.00000 187 -3.2926 2.00000 188 -3.2798 2.00000 189 -3.2365 2.00000 190 -3.2294 2.00000 191 -3.1860 2.00000 192 -3.1399 2.00000 193 -3.1137 2.00000 194 -3.0697 2.00000 195 -3.0350 2.00000 196 -3.0103 2.00000 197 -2.9926 2.00000 198 -2.9469 2.00000 199 -2.9320 2.00000 200 -2.8619 2.00000 201 -2.8544 2.00000 202 -2.8053 2.00000 203 -2.7338 2.00000 204 -2.7255 2.00000 205 -2.7225 2.00000 206 -2.6897 2.00000 207 -2.6817 2.00000 208 -2.6466 2.00000 209 -2.5676 2.00000 210 -2.5135 2.00000 211 -2.4460 2.00000 212 -2.4057 2.00000 213 -2.3553 2.00000 214 -2.3546 2.00000 215 -2.3444 2.00000 216 -2.3159 2.00000 217 -2.3107 2.00000 218 -2.2339 2.00000 219 -2.2009 2.00000 220 -2.1677 2.00000 221 -2.0827 2.00000 222 -2.0746 2.00000 223 -2.0686 2.00000 224 -1.9402 2.00000 225 -1.9352 2.00000 226 -1.9221 2.00000 227 -1.9140 2.00000 228 -1.8779 2.00000 229 -1.6792 2.00000 230 -1.6689 2.00000 231 -1.6549 2.00000 232 -1.6507 2.00000 233 -1.6414 2.00000 234 -1.5863 2.00000 235 -1.5359 2.00000 236 -1.5275 2.00000 237 -1.4416 2.00000 238 -1.4237 2.00000 239 -1.4168 2.00000 240 -1.3704 2.00000 241 -1.3486 2.00000 242 -1.3030 2.00000 243 -1.2963 2.00000 244 -1.2913 2.00000 245 -1.2632 2.00000 246 -1.2437 2.00000 247 -1.1984 2.00000 248 -1.1922 2.00000 249 -1.1908 2.00000 250 -1.1592 2.00000 251 -1.1459 2.00000 252 -1.1214 2.00000 253 -1.1141 2.00000 254 -1.0982 2.00000 255 -1.0647 2.00000 256 -1.0482 2.00000 257 -1.0438 2.00000 258 -1.0343 2.00000 259 -1.0138 2.00000 260 -1.0112 2.00000 261 -1.0070 2.00000 262 -0.9996 2.00000 263 -0.9501 2.00000 264 -0.9492 2.00000 265 -0.9390 2.00000 266 -0.9283 2.00000 267 -0.9267 2.00000 268 -0.8839 2.00000 269 -0.8647 2.00000 270 -0.8501 2.00000 271 -0.8469 2.00000 272 -0.8347 2.00000 273 -0.8090 2.00000 274 -0.7610 2.00000 275 -0.7198 2.00000 276 -0.7044 2.00000 277 -0.6969 2.00000 278 -0.6562 2.00000 279 -0.5049 2.00000 280 -0.4905 2.00000 281 5.0279 0.00000 282 5.1854 0.00000 283 5.2547 0.00000 284 5.7926 0.00000 285 6.3766 0.00000 286 6.4373 0.00000 287 6.6508 0.00000 288 6.7248 0.00000 289 6.8138 0.00000 290 6.8859 0.00000 291 6.9219 0.00000 292 6.9591 0.00000 293 7.0701 0.00000 294 7.1680 0.00000 295 7.1724 0.00000 296 7.1951 0.00000 297 7.2193 0.00000 298 7.2647 0.00000 299 7.2985 0.00000 300 7.3544 0.00000 301 7.4113 0.00000 302 7.5533 0.00000 303 7.5613 0.00000 304 7.5961 0.00000 305 7.6538 0.00000 306 7.6735 0.00000 307 7.7045 0.00000 308 7.7157 0.00000 309 7.7294 0.00000 310 7.7377 0.00000 311 7.8183 0.00000 312 7.8276 0.00000 313 7.8345 0.00000 314 7.8709 0.00000 315 7.8793 0.00000 316 7.9331 0.00000 317 7.9475 0.00000 318 7.9480 0.00000 319 7.9623 0.00000 320 8.0641 0.00000 321 8.0731 0.00000 322 8.1116 0.00000 323 8.2188 0.00000 324 8.2450 0.00000 325 8.2571 0.00000 326 8.2820 0.00000 327 8.3028 0.00000 328 8.3039 0.00000 329 8.3983 0.00000 330 8.4329 0.00000 331 8.4346 0.00000 332 8.4957 0.00000 333 8.5155 0.00000 334 8.5515 0.00000 335 8.5556 0.00000 336 8.5669 0.00000 337 8.5904 0.00000 338 8.5981 0.00000 339 8.6568 0.00000 340 8.6657 0.00000 341 8.7068 0.00000 342 8.7109 0.00000 343 8.7409 0.00000 344 8.8451 0.00000 345 8.8527 0.00000 346 8.8582 0.00000 347 8.8608 0.00000 348 8.9086 0.00000 349 8.9378 0.00000 350 9.0129 0.00000 351 9.0130 0.00000 352 9.0328 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2123 2.00000 2 -28.2123 2.00000 3 -27.8550 2.00000 4 -27.8549 2.00000 5 -27.7711 2.00000 6 -27.7711 2.00000 7 -27.7649 2.00000 8 -27.7648 2.00000 9 -23.5647 2.00000 10 -23.5559 2.00000 11 -23.4998 2.00000 12 -23.4968 2.00000 13 -23.2545 2.00000 14 -23.2490 2.00000 15 -23.1943 2.00000 16 -23.1899 2.00000 17 -20.0709 2.00000 18 -20.0351 2.00000 19 -20.0151 2.00000 20 -19.9600 2.00000 21 -19.9233 2.00000 22 -19.9121 2.00000 23 -19.8799 2.00000 24 -19.8788 2.00000 25 -19.8171 2.00000 26 -19.8110 2.00000 27 -19.7869 2.00000 28 -19.7850 2.00000 29 -19.6975 2.00000 30 -19.6920 2.00000 31 -19.6913 2.00000 32 -19.6892 2.00000 33 -19.6709 2.00000 34 -19.6413 2.00000 35 -19.6365 2.00000 36 -19.6361 2.00000 37 -19.4121 2.00000 38 -19.3762 2.00000 39 -19.3717 2.00000 40 -19.3600 2.00000 41 -19.3270 2.00000 42 -19.3259 2.00000 43 -19.3036 2.00000 44 -19.3003 2.00000 45 -19.2801 2.00000 46 -19.2725 2.00000 47 -19.2283 2.00000 48 -19.2171 2.00000 49 -19.2023 2.00000 50 -19.1597 2.00000 51 -19.0921 2.00000 52 -19.0829 2.00000 53 -19.0774 2.00000 54 -19.0629 2.00000 55 -19.0180 2.00000 56 -19.0177 2.00000 57 -19.0098 2.00000 58 -18.9975 2.00000 59 -18.9647 2.00000 60 -18.9378 2.00000 61 -18.9058 2.00000 62 -18.8756 2.00000 63 -13.5193 2.00000 64 -13.5188 2.00000 65 -12.9869 2.00000 66 -12.9818 2.00000 67 -12.8912 2.00000 68 -12.8904 2.00000 69 -12.8505 2.00000 70 -12.8458 2.00000 71 -11.7160 2.00000 72 -11.7154 2.00000 73 -11.7136 2.00000 74 -11.7120 2.00000 75 -11.6891 2.00000 76 -11.6885 2.00000 77 -11.3892 2.00000 78 -11.3843 2.00000 79 -11.3627 2.00000 80 -11.3599 2.00000 81 -11.3570 2.00000 82 -11.3536 2.00000 83 -11.3408 2.00000 84 -11.3394 2.00000 85 -11.3140 2.00000 86 -11.3115 2.00000 87 -11.2866 2.00000 88 -11.2819 2.00000 89 -11.2592 2.00000 90 -11.2568 2.00000 91 -11.2567 2.00000 92 -11.2549 2.00000 93 -11.2451 2.00000 94 -11.2425 2.00000 95 -9.5540 2.00000 96 -9.3668 2.00000 97 -9.3467 2.00000 98 -9.2739 2.00000 99 -9.1739 2.00000 100 -9.0753 2.00000 101 -9.0553 2.00000 102 -8.8987 2.00000 103 -8.0766 2.00000 104 -8.0467 2.00000 105 -7.9865 2.00000 106 -7.8519 2.00000 107 -7.8424 2.00000 108 -7.8137 2.00000 109 -7.7678 2.00000 110 -7.7412 2.00000 111 -7.7123 2.00000 112 -7.6484 2.00000 113 -7.6326 2.00000 114 -7.6039 2.00000 115 -7.5947 2.00000 116 -7.5583 2.00000 117 -7.5208 2.00000 118 -7.4919 2.00000 119 -7.4488 2.00000 120 -7.4355 2.00000 121 -7.4301 2.00000 122 -7.3149 2.00000 123 -7.3069 2.00000 124 -7.2226 2.00000 125 -7.1963 2.00000 126 -7.1029 2.00000 127 -7.0297 2.00000 128 -7.0082 2.00000 129 -6.8693 2.00000 130 -6.8601 2.00000 131 -6.8144 2.00000 132 -6.7774 2.00000 133 -6.7056 2.00000 134 -6.6999 2.00000 135 -6.6823 2.00000 136 -6.6431 2.00000 137 -6.5289 2.00000 138 -6.4905 2.00000 139 -6.4632 2.00000 140 -6.4278 2.00000 141 -6.4148 2.00000 142 -6.3016 2.00000 143 -6.2962 2.00000 144 -6.2691 2.00000 145 -6.0893 2.00000 146 -6.0767 2.00000 147 -5.8938 2.00000 148 -5.8567 2.00000 149 -5.5011 2.00000 150 -5.4310 2.00000 151 -5.3083 2.00000 152 -5.2866 2.00000 153 -5.1170 2.00000 154 -5.0451 2.00000 155 -4.9970 2.00000 156 -4.9769 2.00000 157 -4.9474 2.00000 158 -4.8025 2.00000 159 -4.6965 2.00000 160 -4.6561 2.00000 161 -4.6418 2.00000 162 -4.6063 2.00000 163 -4.5865 2.00000 164 -4.5028 2.00000 165 -4.4672 2.00000 166 -4.4348 2.00000 167 -4.3958 2.00000 168 -4.3675 2.00000 169 -3.9241 2.00000 170 -3.9127 2.00000 171 -3.8660 2.00000 172 -3.7612 2.00000 173 -3.7283 2.00000 174 -3.7074 2.00000 175 -3.6230 2.00000 176 -3.6021 2.00000 177 -3.5328 2.00000 178 -3.4670 2.00000 179 -3.4640 2.00000 180 -3.4488 2.00000 181 -3.4413 2.00000 182 -3.3751 2.00000 183 -3.3484 2.00000 184 -3.3458 2.00000 185 -3.3176 2.00000 186 -3.3123 2.00000 187 -3.2714 2.00000 188 -3.2652 2.00000 189 -3.2604 2.00000 190 -3.2178 2.00000 191 -3.2005 2.00000 192 -3.1870 2.00000 193 -3.1481 2.00000 194 -3.0924 2.00000 195 -3.0769 2.00000 196 -3.0395 2.00000 197 -3.0156 2.00000 198 -3.0046 2.00000 199 -2.9471 2.00000 200 -2.9120 2.00000 201 -2.8766 2.00000 202 -2.7989 2.00000 203 -2.7814 2.00000 204 -2.7698 2.00000 205 -2.7562 2.00000 206 -2.7495 2.00000 207 -2.6789 2.00000 208 -2.6688 2.00000 209 -2.5421 2.00000 210 -2.5291 2.00000 211 -2.4323 2.00000 212 -2.3888 2.00000 213 -2.3812 2.00000 214 -2.3582 2.00000 215 -2.3325 2.00000 216 -2.3203 2.00000 217 -2.2861 2.00000 218 -2.1617 2.00000 219 -2.1464 2.00000 220 -2.1249 2.00000 221 -2.0913 2.00000 222 -2.0788 2.00000 223 -2.0252 2.00000 224 -1.9422 2.00000 225 -1.9127 2.00000 226 -1.9121 2.00000 227 -1.9108 2.00000 228 -1.9100 2.00000 229 -1.6645 2.00000 230 -1.6509 2.00000 231 -1.6493 2.00000 232 -1.6438 2.00000 233 -1.6347 2.00000 234 -1.6092 2.00000 235 -1.5585 2.00000 236 -1.5443 2.00000 237 -1.4554 2.00000 238 -1.4330 2.00000 239 -1.4096 2.00000 240 -1.3500 2.00000 241 -1.3289 2.00000 242 -1.3023 2.00000 243 -1.3006 2.00000 244 -1.2840 2.00000 245 -1.2642 2.00000 246 -1.2391 2.00000 247 -1.2128 2.00000 248 -1.2019 2.00000 249 -1.1811 2.00000 250 -1.1530 2.00000 251 -1.1337 2.00000 252 -1.1090 2.00000 253 -1.1025 2.00000 254 -1.0860 2.00000 255 -1.0786 2.00000 256 -1.0621 2.00000 257 -1.0496 2.00000 258 -1.0415 2.00000 259 -1.0408 2.00000 260 -1.0052 2.00000 261 -1.0013 2.00000 262 -0.9965 2.00000 263 -0.9700 2.00000 264 -0.9642 2.00000 265 -0.9622 2.00000 266 -0.9560 2.00000 267 -0.9099 2.00000 268 -0.9005 2.00000 269 -0.8962 2.00000 270 -0.8558 2.00000 271 -0.8365 2.00000 272 -0.8110 2.00000 273 -0.8015 2.00000 274 -0.7963 2.00000 275 -0.7299 2.00000 276 -0.7066 2.00000 277 -0.6983 2.00000 278 -0.6934 2.00000 279 -0.5032 2.00000 280 -0.4807 2.00000 281 5.0502 0.00000 282 5.2575 0.00000 283 6.0170 0.00000 284 6.0364 0.00000 285 6.1327 0.00000 286 6.2476 0.00000 287 6.4040 0.00000 288 6.5902 0.00000 289 6.5930 0.00000 290 6.6572 0.00000 291 6.8528 0.00000 292 6.8611 0.00000 293 6.9008 0.00000 294 6.9901 0.00000 295 7.1058 0.00000 296 7.1519 0.00000 297 7.1857 0.00000 298 7.2048 0.00000 299 7.2262 0.00000 300 7.4003 0.00000 301 7.4257 0.00000 302 7.4642 0.00000 303 7.5285 0.00000 304 7.5773 0.00000 305 7.6218 0.00000 306 7.6416 0.00000 307 7.6827 0.00000 308 7.7168 0.00000 309 7.7780 0.00000 310 7.8457 0.00000 311 7.8513 0.00000 312 7.8846 0.00000 313 7.8863 0.00000 314 7.8945 0.00000 315 7.9303 0.00000 316 7.9799 0.00000 317 8.0266 0.00000 318 8.0784 0.00000 319 8.0801 0.00000 320 8.1135 0.00000 321 8.1814 0.00000 322 8.1870 0.00000 323 8.2240 0.00000 324 8.2350 0.00000 325 8.3127 0.00000 326 8.3319 0.00000 327 8.3546 0.00000 328 8.3935 0.00000 329 8.3955 0.00000 330 8.4191 0.00000 331 8.4205 0.00000 332 8.5365 0.00000 333 8.5763 0.00000 334 8.5813 0.00000 335 8.5975 0.00000 336 8.6253 0.00000 337 8.6284 0.00000 338 8.6913 0.00000 339 8.6946 0.00000 340 8.7065 0.00000 341 8.7237 0.00000 342 8.7600 0.00000 343 8.7803 0.00000 344 8.7937 0.00000 345 8.8942 0.00000 346 8.9002 0.00000 347 8.9220 0.00000 348 8.9228 0.00000 349 8.9550 0.00000 350 8.9601 0.00000 351 9.0368 0.00000 352 9.0380 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2123 2.00000 2 -28.2123 2.00000 3 -27.8550 2.00000 4 -27.8550 2.00000 5 -27.7711 2.00000 6 -27.7711 2.00000 7 -27.7648 2.00000 8 -27.7648 2.00000 9 -23.5640 2.00000 10 -23.5566 2.00000 11 -23.5006 2.00000 12 -23.4960 2.00000 13 -23.2550 2.00000 14 -23.2485 2.00000 15 -23.1939 2.00000 16 -23.1903 2.00000 17 -20.0706 2.00000 18 -20.0350 2.00000 19 -20.0155 2.00000 20 -19.9607 2.00000 21 -19.9213 2.00000 22 -19.9102 2.00000 23 -19.8813 2.00000 24 -19.8811 2.00000 25 -19.8138 2.00000 26 -19.8113 2.00000 27 -19.7876 2.00000 28 -19.7874 2.00000 29 -19.6976 2.00000 30 -19.6946 2.00000 31 -19.6907 2.00000 32 -19.6873 2.00000 33 -19.6692 2.00000 34 -19.6449 2.00000 35 -19.6387 2.00000 36 -19.6310 2.00000 37 -19.4096 2.00000 38 -19.3784 2.00000 39 -19.3717 2.00000 40 -19.3613 2.00000 41 -19.3311 2.00000 42 -19.3221 2.00000 43 -19.3023 2.00000 44 -19.3017 2.00000 45 -19.2798 2.00000 46 -19.2720 2.00000 47 -19.2342 2.00000 48 -19.2128 2.00000 49 -19.1947 2.00000 50 -19.1651 2.00000 51 -19.0928 2.00000 52 -19.0824 2.00000 53 -19.0780 2.00000 54 -19.0622 2.00000 55 -19.0190 2.00000 56 -19.0169 2.00000 57 -19.0103 2.00000 58 -18.9967 2.00000 59 -18.9648 2.00000 60 -18.9377 2.00000 61 -18.9056 2.00000 62 -18.8759 2.00000 63 -13.5191 2.00000 64 -13.5189 2.00000 65 -12.9846 2.00000 66 -12.9842 2.00000 67 -12.8910 2.00000 68 -12.8906 2.00000 69 -12.8480 2.00000 70 -12.8479 2.00000 71 -11.7160 2.00000 72 -11.7157 2.00000 73 -11.7130 2.00000 74 -11.7124 2.00000 75 -11.6889 2.00000 76 -11.6887 2.00000 77 -11.3871 2.00000 78 -11.3871 2.00000 79 -11.3629 2.00000 80 -11.3627 2.00000 81 -11.3523 2.00000 82 -11.3522 2.00000 83 -11.3420 2.00000 84 -11.3415 2.00000 85 -11.3126 2.00000 86 -11.3125 2.00000 87 -11.2842 2.00000 88 -11.2841 2.00000 89 -11.2582 2.00000 90 -11.2579 2.00000 91 -11.2561 2.00000 92 -11.2559 2.00000 93 -11.2437 2.00000 94 -11.2436 2.00000 95 -9.5538 2.00000 96 -9.3665 2.00000 97 -9.3460 2.00000 98 -9.2667 2.00000 99 -9.1755 2.00000 100 -9.0839 2.00000 101 -9.0580 2.00000 102 -8.8937 2.00000 103 -8.0765 2.00000 104 -8.0447 2.00000 105 -7.9889 2.00000 106 -7.8587 2.00000 107 -7.8474 2.00000 108 -7.7890 2.00000 109 -7.7686 2.00000 110 -7.7392 2.00000 111 -7.7159 2.00000 112 -7.6966 2.00000 113 -7.6406 2.00000 114 -7.5822 2.00000 115 -7.5655 2.00000 116 -7.5383 2.00000 117 -7.5189 2.00000 118 -7.5134 2.00000 119 -7.4522 2.00000 120 -7.4309 2.00000 121 -7.4159 2.00000 122 -7.3196 2.00000 123 -7.3171 2.00000 124 -7.2229 2.00000 125 -7.2083 2.00000 126 -7.0945 2.00000 127 -7.0271 2.00000 128 -7.0059 2.00000 129 -6.8834 2.00000 130 -6.8555 2.00000 131 -6.8133 2.00000 132 -6.7878 2.00000 133 -6.7084 2.00000 134 -6.6810 2.00000 135 -6.6795 2.00000 136 -6.6709 2.00000 137 -6.5157 2.00000 138 -6.4683 2.00000 139 -6.4533 2.00000 140 -6.4505 2.00000 141 -6.4113 2.00000 142 -6.2965 2.00000 143 -6.2906 2.00000 144 -6.2867 2.00000 145 -6.0880 2.00000 146 -6.0762 2.00000 147 -5.8843 2.00000 148 -5.8673 2.00000 149 -5.4775 2.00000 150 -5.4403 2.00000 151 -5.3125 2.00000 152 -5.3060 2.00000 153 -5.0809 2.00000 154 -5.0759 2.00000 155 -5.0135 2.00000 156 -4.9777 2.00000 157 -4.8777 2.00000 158 -4.8632 2.00000 159 -4.6654 2.00000 160 -4.6485 2.00000 161 -4.6395 2.00000 162 -4.6210 2.00000 163 -4.5583 2.00000 164 -4.5494 2.00000 165 -4.4690 2.00000 166 -4.4399 2.00000 167 -4.3995 2.00000 168 -4.3639 2.00000 169 -3.9278 2.00000 170 -3.9206 2.00000 171 -3.8552 2.00000 172 -3.7442 2.00000 173 -3.7287 2.00000 174 -3.7162 2.00000 175 -3.6301 2.00000 176 -3.5902 2.00000 177 -3.5170 2.00000 178 -3.4767 2.00000 179 -3.4682 2.00000 180 -3.4591 2.00000 181 -3.4547 2.00000 182 -3.3667 2.00000 183 -3.3510 2.00000 184 -3.3462 2.00000 185 -3.3250 2.00000 186 -3.2935 2.00000 187 -3.2916 2.00000 188 -3.2578 2.00000 189 -3.2376 2.00000 190 -3.2160 2.00000 191 -3.2027 2.00000 192 -3.1774 2.00000 193 -3.1602 2.00000 194 -3.0698 2.00000 195 -3.0676 2.00000 196 -3.0587 2.00000 197 -3.0035 2.00000 198 -2.9912 2.00000 199 -2.9241 2.00000 200 -2.9176 2.00000 201 -2.8712 2.00000 202 -2.8678 2.00000 203 -2.7890 2.00000 204 -2.7751 2.00000 205 -2.7528 2.00000 206 -2.7293 2.00000 207 -2.6840 2.00000 208 -2.6761 2.00000 209 -2.5375 2.00000 210 -2.5071 2.00000 211 -2.4257 2.00000 212 -2.3988 2.00000 213 -2.3709 2.00000 214 -2.3635 2.00000 215 -2.3356 2.00000 216 -2.3092 2.00000 217 -2.2963 2.00000 218 -2.1758 2.00000 219 -2.1698 2.00000 220 -2.0967 2.00000 221 -2.0879 2.00000 222 -2.0793 2.00000 223 -2.0318 2.00000 224 -1.9398 2.00000 225 -1.9284 2.00000 226 -1.9220 2.00000 227 -1.9165 2.00000 228 -1.9005 2.00000 229 -1.6708 2.00000 230 -1.6485 2.00000 231 -1.6418 2.00000 232 -1.6404 2.00000 233 -1.6252 2.00000 234 -1.6057 2.00000 235 -1.5646 2.00000 236 -1.5306 2.00000 237 -1.4662 2.00000 238 -1.4305 2.00000 239 -1.4106 2.00000 240 -1.3503 2.00000 241 -1.3312 2.00000 242 -1.3091 2.00000 243 -1.2979 2.00000 244 -1.2819 2.00000 245 -1.2551 2.00000 246 -1.2462 2.00000 247 -1.2336 2.00000 248 -1.1868 2.00000 249 -1.1709 2.00000 250 -1.1491 2.00000 251 -1.1373 2.00000 252 -1.1303 2.00000 253 -1.1142 2.00000 254 -1.1039 2.00000 255 -1.0937 2.00000 256 -1.0547 2.00000 257 -1.0435 2.00000 258 -1.0189 2.00000 259 -1.0096 2.00000 260 -1.0057 2.00000 261 -0.9797 2.00000 262 -0.9764 2.00000 263 -0.9666 2.00000 264 -0.9636 2.00000 265 -0.9566 2.00000 266 -0.9432 2.00000 267 -0.9425 2.00000 268 -0.9216 2.00000 269 -0.8812 2.00000 270 -0.8648 2.00000 271 -0.8364 2.00000 272 -0.8298 2.00000 273 -0.8034 2.00000 274 -0.7946 2.00000 275 -0.7575 2.00000 276 -0.7185 2.00000 277 -0.6999 2.00000 278 -0.6448 2.00000 279 -0.5044 2.00000 280 -0.4955 2.00000 281 5.2258 0.00000 282 5.5066 0.00000 283 5.5844 0.00000 284 5.6661 0.00000 285 6.1937 0.00000 286 6.2491 0.00000 287 6.4216 0.00000 288 6.5743 0.00000 289 6.5826 0.00000 290 6.7095 0.00000 291 6.8918 0.00000 292 6.9075 0.00000 293 7.0188 0.00000 294 7.1312 0.00000 295 7.1544 0.00000 296 7.1704 0.00000 297 7.2065 0.00000 298 7.2887 0.00000 299 7.3281 0.00000 300 7.3470 0.00000 301 7.4302 0.00000 302 7.4635 0.00000 303 7.4686 0.00000 304 7.6220 0.00000 305 7.6342 0.00000 306 7.6368 0.00000 307 7.7044 0.00000 308 7.7205 0.00000 309 7.7271 0.00000 310 7.7597 0.00000 311 7.8348 0.00000 312 7.8690 0.00000 313 7.8702 0.00000 314 7.9119 0.00000 315 7.9517 0.00000 316 7.9868 0.00000 317 8.0109 0.00000 318 8.0145 0.00000 319 8.0723 0.00000 320 8.1025 0.00000 321 8.1461 0.00000 322 8.1982 0.00000 323 8.2417 0.00000 324 8.2442 0.00000 325 8.2768 0.00000 326 8.3073 0.00000 327 8.3347 0.00000 328 8.3440 0.00000 329 8.3888 0.00000 330 8.4152 0.00000 331 8.4488 0.00000 332 8.4625 0.00000 333 8.4705 0.00000 334 8.5478 0.00000 335 8.5821 0.00000 336 8.6096 0.00000 337 8.6328 0.00000 338 8.6580 0.00000 339 8.6648 0.00000 340 8.7240 0.00000 341 8.7441 0.00000 342 8.7965 0.00000 343 8.8415 0.00000 344 8.8702 0.00000 345 8.8901 0.00000 346 8.9128 0.00000 347 8.9586 0.00000 348 8.9655 0.00000 349 8.9759 0.00000 350 9.0117 0.00000 351 9.0290 0.00000 352 9.0626 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2123 2.00000 2 -28.2123 2.00000 3 -27.8550 2.00000 4 -27.8549 2.00000 5 -27.7711 2.00000 6 -27.7711 2.00000 7 -27.7649 2.00000 8 -27.7648 2.00000 9 -23.5633 2.00000 10 -23.5574 2.00000 11 -23.5014 2.00000 12 -23.4952 2.00000 13 -23.2554 2.00000 14 -23.2481 2.00000 15 -23.1934 2.00000 16 -23.1908 2.00000 17 -20.0709 2.00000 18 -20.0353 2.00000 19 -20.0151 2.00000 20 -19.9590 2.00000 21 -19.9196 2.00000 22 -19.9117 2.00000 23 -19.8861 2.00000 24 -19.8795 2.00000 25 -19.8116 2.00000 26 -19.8101 2.00000 27 -19.7889 2.00000 28 -19.7884 2.00000 29 -19.6964 2.00000 30 -19.6953 2.00000 31 -19.6949 2.00000 32 -19.6833 2.00000 33 -19.6683 2.00000 34 -19.6486 2.00000 35 -19.6391 2.00000 36 -19.6281 2.00000 37 -19.4069 2.00000 38 -19.3800 2.00000 39 -19.3718 2.00000 40 -19.3626 2.00000 41 -19.3357 2.00000 42 -19.3187 2.00000 43 -19.3037 2.00000 44 -19.2995 2.00000 45 -19.2797 2.00000 46 -19.2718 2.00000 47 -19.2396 2.00000 48 -19.2046 2.00000 49 -19.1919 2.00000 50 -19.1692 2.00000 51 -19.0931 2.00000 52 -19.0826 2.00000 53 -19.0785 2.00000 54 -19.0621 2.00000 55 -19.0201 2.00000 56 -19.0157 2.00000 57 -19.0111 2.00000 58 -18.9958 2.00000 59 -18.9649 2.00000 60 -18.9375 2.00000 61 -18.9055 2.00000 62 -18.8761 2.00000 63 -13.5195 2.00000 64 -13.5186 2.00000 65 -12.9865 2.00000 66 -12.9822 2.00000 67 -12.8916 2.00000 68 -12.8898 2.00000 69 -12.8505 2.00000 70 -12.8456 2.00000 71 -11.7159 2.00000 72 -11.7157 2.00000 73 -11.7142 2.00000 74 -11.7113 2.00000 75 -11.6889 2.00000 76 -11.6887 2.00000 77 -11.3891 2.00000 78 -11.3845 2.00000 79 -11.3623 2.00000 80 -11.3603 2.00000 81 -11.3577 2.00000 82 -11.3531 2.00000 83 -11.3418 2.00000 84 -11.3388 2.00000 85 -11.3136 2.00000 86 -11.3123 2.00000 87 -11.2869 2.00000 88 -11.2816 2.00000 89 -11.2594 2.00000 90 -11.2574 2.00000 91 -11.2564 2.00000 92 -11.2546 2.00000 93 -11.2451 2.00000 94 -11.2424 2.00000 95 -9.5533 2.00000 96 -9.3660 2.00000 97 -9.3451 2.00000 98 -9.2589 2.00000 99 -9.1795 2.00000 100 -9.0874 2.00000 101 -9.0647 2.00000 102 -8.8888 2.00000 103 -8.0776 2.00000 104 -8.0434 2.00000 105 -7.9901 2.00000 106 -7.8697 2.00000 107 -7.8355 2.00000 108 -7.7864 2.00000 109 -7.7695 2.00000 110 -7.7518 2.00000 111 -7.7313 2.00000 112 -7.6504 2.00000 113 -7.6426 2.00000 114 -7.6007 2.00000 115 -7.5811 2.00000 116 -7.5450 2.00000 117 -7.5088 2.00000 118 -7.4767 2.00000 119 -7.4517 2.00000 120 -7.4347 2.00000 121 -7.4185 2.00000 122 -7.3446 2.00000 123 -7.3117 2.00000 124 -7.2411 2.00000 125 -7.1931 2.00000 126 -7.0853 2.00000 127 -7.0247 2.00000 128 -6.9929 2.00000 129 -6.8910 2.00000 130 -6.8776 2.00000 131 -6.8064 2.00000 132 -6.7484 2.00000 133 -6.7435 2.00000 134 -6.7413 2.00000 135 -6.6665 2.00000 136 -6.6373 2.00000 137 -6.4957 2.00000 138 -6.4662 2.00000 139 -6.4579 2.00000 140 -6.4506 2.00000 141 -6.4102 2.00000 142 -6.3133 2.00000 143 -6.2956 2.00000 144 -6.2693 2.00000 145 -6.1013 2.00000 146 -6.0596 2.00000 147 -5.8794 2.00000 148 -5.8776 2.00000 149 -5.4918 2.00000 150 -5.3836 2.00000 151 -5.3504 2.00000 152 -5.3031 2.00000 153 -5.0994 2.00000 154 -5.0648 2.00000 155 -5.0171 2.00000 156 -4.9697 2.00000 157 -4.9379 2.00000 158 -4.7963 2.00000 159 -4.6676 2.00000 160 -4.6416 2.00000 161 -4.6361 2.00000 162 -4.6270 2.00000 163 -4.5912 2.00000 164 -4.5378 2.00000 165 -4.4630 2.00000 166 -4.4482 2.00000 167 -4.3937 2.00000 168 -4.3707 2.00000 169 -3.9280 2.00000 170 -3.9129 2.00000 171 -3.8706 2.00000 172 -3.7493 2.00000 173 -3.7381 2.00000 174 -3.6885 2.00000 175 -3.6155 2.00000 176 -3.5776 2.00000 177 -3.5024 2.00000 178 -3.5004 2.00000 179 -3.4808 2.00000 180 -3.4635 2.00000 181 -3.4358 2.00000 182 -3.3995 2.00000 183 -3.3618 2.00000 184 -3.3320 2.00000 185 -3.2881 2.00000 186 -3.2866 2.00000 187 -3.2846 2.00000 188 -3.2564 2.00000 189 -3.2389 2.00000 190 -3.2176 2.00000 191 -3.2143 2.00000 192 -3.1740 2.00000 193 -3.1610 2.00000 194 -3.0919 2.00000 195 -3.0854 2.00000 196 -3.0687 2.00000 197 -3.0002 2.00000 198 -2.9674 2.00000 199 -2.9365 2.00000 200 -2.9031 2.00000 201 -2.8649 2.00000 202 -2.8582 2.00000 203 -2.7999 2.00000 204 -2.7766 2.00000 205 -2.7557 2.00000 206 -2.7118 2.00000 207 -2.6796 2.00000 208 -2.6695 2.00000 209 -2.5731 2.00000 210 -2.4911 2.00000 211 -2.4173 2.00000 212 -2.4061 2.00000 213 -2.3767 2.00000 214 -2.3442 2.00000 215 -2.3402 2.00000 216 -2.3141 2.00000 217 -2.2961 2.00000 218 -2.1848 2.00000 219 -2.1409 2.00000 220 -2.1152 2.00000 221 -2.0927 2.00000 222 -2.0890 2.00000 223 -2.0341 2.00000 224 -1.9540 2.00000 225 -1.9261 2.00000 226 -1.9200 2.00000 227 -1.9128 2.00000 228 -1.9101 2.00000 229 -1.6675 2.00000 230 -1.6552 2.00000 231 -1.6388 2.00000 232 -1.6354 2.00000 233 -1.6129 2.00000 234 -1.6063 2.00000 235 -1.5553 2.00000 236 -1.5301 2.00000 237 -1.4540 2.00000 238 -1.4366 2.00000 239 -1.4060 2.00000 240 -1.3839 2.00000 241 -1.3303 2.00000 242 -1.3148 2.00000 243 -1.3076 2.00000 244 -1.2956 2.00000 245 -1.2810 2.00000 246 -1.2564 2.00000 247 -1.1977 2.00000 248 -1.1947 2.00000 249 -1.1532 2.00000 250 -1.1466 2.00000 251 -1.1371 2.00000 252 -1.1297 2.00000 253 -1.0978 2.00000 254 -1.0652 2.00000 255 -1.0622 2.00000 256 -1.0519 2.00000 257 -1.0465 2.00000 258 -1.0428 2.00000 259 -1.0381 2.00000 260 -1.0169 2.00000 261 -0.9910 2.00000 262 -0.9799 2.00000 263 -0.9730 2.00000 264 -0.9642 2.00000 265 -0.9571 2.00000 266 -0.9388 2.00000 267 -0.9197 2.00000 268 -0.8991 2.00000 269 -0.8825 2.00000 270 -0.8637 2.00000 271 -0.8513 2.00000 272 -0.8285 2.00000 273 -0.8048 2.00000 274 -0.7927 2.00000 275 -0.7713 2.00000 276 -0.7284 2.00000 277 -0.6939 2.00000 278 -0.6503 2.00000 279 -0.4951 2.00000 280 -0.4945 2.00000 281 5.3182 0.00000 282 5.5196 0.00000 283 5.7422 0.00000 284 5.7776 0.00000 285 5.8581 0.00000 286 5.9930 0.00000 287 6.1828 0.00000 288 6.4874 0.00000 289 6.7964 0.00000 290 6.8180 0.00000 291 6.9631 0.00000 292 7.0526 0.00000 293 7.0734 0.00000 294 7.1534 0.00000 295 7.1575 0.00000 296 7.1992 0.00000 297 7.2167 0.00000 298 7.2648 0.00000 299 7.2984 0.00000 300 7.3963 0.00000 301 7.4348 0.00000 302 7.5240 0.00000 303 7.5852 0.00000 304 7.5948 0.00000 305 7.6027 0.00000 306 7.6745 0.00000 307 7.6975 0.00000 308 7.7184 0.00000 309 7.7281 0.00000 310 7.8160 0.00000 311 7.8368 0.00000 312 7.8426 0.00000 313 7.8563 0.00000 314 7.9287 0.00000 315 7.9356 0.00000 316 7.9615 0.00000 317 8.0089 0.00000 318 8.0394 0.00000 319 8.0526 0.00000 320 8.0816 0.00000 321 8.1079 0.00000 322 8.1465 0.00000 323 8.1803 0.00000 324 8.2227 0.00000 325 8.2373 0.00000 326 8.2775 0.00000 327 8.2811 0.00000 328 8.3501 0.00000 329 8.3922 0.00000 330 8.4296 0.00000 331 8.4365 0.00000 332 8.4628 0.00000 333 8.5119 0.00000 334 8.5673 0.00000 335 8.5674 0.00000 336 8.6156 0.00000 337 8.6492 0.00000 338 8.6611 0.00000 339 8.6814 0.00000 340 8.6981 0.00000 341 8.7281 0.00000 342 8.7369 0.00000 343 8.7615 0.00000 344 8.8599 0.00000 345 8.8605 0.00000 346 8.9585 0.00000 347 8.9756 0.00000 348 8.9857 0.00000 349 9.0340 0.00000 350 9.0463 0.00000 351 9.0771 0.00000 352 9.0804 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 -14.711 0.099 0.000 -0.001 -0.001 0.000 -0.000 -0.001 0.099 -2.126 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.786 0.000 -0.000 -16.538 0.000 -0.000 -0.001 -0.001 0.000 -16.788 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.787 -0.000 0.000 -16.539 0.000 0.000 -16.538 0.000 -0.000 -16.287 0.000 -0.000 -0.000 -0.001 0.000 -16.540 0.000 0.000 -16.289 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.288 -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 -0.001 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 -0.023 0.000 0.013 0.023 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.070 0.016 -0.000 -0.062 -0.003 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.229 0.000 0.000 -1.224 -0.000 -0.000 0.031 0.006 0.000 0.000 0.000 -0.012 0.070 0.000 3.073 -0.038 -0.000 -1.099 0.040 0.000 -0.000 0.030 -0.013 -0.005 -0.023 0.016 0.000 -0.038 3.222 -0.000 0.040 -1.229 0.000 0.000 -0.018 -0.010 -0.008 0.000 -0.000 -1.224 -0.000 -0.000 1.232 0.000 0.000 -0.025 -0.005 -0.000 -0.000 -0.000 0.013 -0.062 -0.000 -1.099 0.040 0.000 1.135 -0.041 -0.000 0.000 -0.024 0.014 0.004 0.023 -0.003 -0.000 0.040 -1.229 0.000 -0.041 1.248 -0.000 -0.000 0.014 0.009 0.009 -0.000 -0.000 0.031 0.000 0.000 -0.025 -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 0.007 0.000 -0.000 -0.000 0.001 -0.000 0.000 0.030 -0.018 -0.000 -0.024 0.014 -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 -0.008 -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: 2926466 Edisp (eV): -12.38464 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.76166 1133.76166 1133.76166 Ewald -5194.35215 -8254.16543 -7151.41792 -0.00006 0.00007 388.95646 Hartree 6010.47000 3962.36145 4407.37430 0.00002 -0.00001 271.49008 E(xc) -2508.77941 -2513.60112 -2509.82470 0.00004 0.00000 1.14153 Local -9075.56381 -4192.03629 -5518.95305 0.00054 -0.00002 -643.48154 n-local -684.05474 -693.86164 -683.78860 0.00440 -0.00322 -2.37175 augment 156.75428 170.82847 155.69496 -0.00033 0.00004 -0.35734 Kinetic 10175.46001 10401.91485 10181.44591 0.06642 -0.00087 -16.05440 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99234 -14.98443 -13.67027 -0.00000 0.00000 0.44295 ------------------------------------------------------------------------------------- Total -0.29651 0.21751 0.62228 -0.00000 0.00000 -0.23401 in kB -0.31192 0.22882 0.65463 -0.00000 0.00000 -0.24617 external pressure = 0.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.01 direct lattice vectors reciprocal lattice vectors 19.900015255 -0.000000000 -0.217425340 0.050304341 -0.062383822 0.004862157 9.950007627 8.014898519 -0.108712665 -0.000000000 0.124767643 -0.000000000 -0.923919963 0.000000000 9.558963824 0.001144208 -0.000000000 0.104724442 length of vectors 19.901203002 12.777052418 9.603510686 0.080286416 0.124767643 0.104730693 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.488E-05 0.541E+02 0.126E+03 -.218E-05 -.544E+02 0.525E+00 0.336E-12 0.366E+00 -.859E-03 -.181E-06 0.238E-03 0.127E+03 -.488E-05 -.541E+02 -.126E+03 0.218E-05 0.544E+02 -.525E+00 -.336E-12 -.366E+00 0.859E-03 0.181E-06 -.238E-03 -.140E+03 -.464E-06 0.623E+02 0.139E+03 0.223E-05 -.626E+02 0.580E+00 0.177E-12 0.193E+00 0.464E-03 0.113E-06 0.108E-02 0.140E+03 0.464E-06 -.623E+02 -.139E+03 -.223E-05 0.626E+02 -.580E+00 -.177E-12 -.193E+00 -.464E-03 -.113E-06 -.108E-02 -.349E+02 -.744E+02 -.639E+02 0.343E+02 0.739E+02 0.644E+02 0.520E+00 0.535E+00 -.398E+00 0.198E-03 0.499E-04 -.662E-03 0.349E+02 -.744E+02 0.639E+02 -.343E+02 0.739E+02 -.644E+02 -.520E+00 0.535E+00 0.398E+00 -.198E-03 0.501E-04 0.662E-03 0.349E+02 0.744E+02 0.639E+02 -.343E+02 -.739E+02 -.644E+02 -.520E+00 -.535E+00 0.398E+00 -.198E-03 -.499E-04 0.662E-03 -.349E+02 0.744E+02 -.639E+02 0.343E+02 -.739E+02 0.644E+02 0.520E+00 -.535E+00 -.398E+00 0.198E-03 -.501E-04 -.662E-03 -.891E-11 -.114E-12 -.732E-12 0.113E-12 0.470E-12 0.455E-12 -.323E-26 0.259E-26 0.000E+00 -.636E-12 -.875E-12 -.396E-12 -.322E-13 -.281E-15 0.153E-14 0.283E-11 0.908E-13 0.402E-11 0.142E-24 0.440E-24 0.000E+00 0.101E-11 0.103E-12 -.117E-11 -.588E-14 0.175E-14 -.160E-13 0.343E-12 -.241E-13 0.189E-12 0.488E-24 0.281E-24 -.258E-25 -.100E-11 -.418E-13 0.244E-12 0.267E-11 0.960E-12 -.199E-11 -.310E-13 -.131E-12 0.160E-12 -.242E-24 -.571E-25 -.646E-26 0.791E-12 0.299E-12 0.332E-12 -.578E+00 0.506E+00 0.177E+01 0.586E+00 -.333E+00 -.209E+01 -.150E-01 -.185E+00 0.333E+00 0.157E-04 -.255E-03 0.702E-03 0.578E+00 0.506E+00 -.177E+01 -.586E+00 -.333E+00 0.209E+01 0.150E-01 -.185E+00 -.333E+00 -.157E-04 -.255E-03 -.702E-03 0.578E+00 -.506E+00 -.177E+01 -.586E+00 0.333E+00 0.209E+01 0.150E-01 0.185E+00 -.333E+00 -.157E-04 0.255E-03 -.702E-03 -.578E+00 -.506E+00 0.177E+01 0.586E+00 0.333E+00 -.209E+01 -.150E-01 0.185E+00 0.333E+00 0.157E-04 0.255E-03 0.702E-03 -.546E+02 0.362E+01 -.638E+01 0.536E+02 -.563E+01 0.689E+01 0.104E+01 0.203E+01 -.530E+00 -.503E-03 -.342E-03 0.485E-03 0.546E+02 0.362E+01 0.638E+01 -.536E+02 -.563E+01 -.689E+01 -.104E+01 0.203E+01 0.530E+00 0.503E-03 -.341E-03 -.485E-03 0.546E+02 -.362E+01 0.638E+01 -.536E+02 0.563E+01 -.689E+01 -.104E+01 -.203E+01 0.530E+00 0.503E-03 0.342E-03 -.485E-03 -.546E+02 -.362E+01 -.638E+01 0.536E+02 0.563E+01 0.689E+01 0.104E+01 -.203E+01 -.530E+00 -.503E-03 0.341E-03 0.485E-03 0.529E+02 -.426E+01 0.110E+02 -.554E+02 0.577E+01 -.109E+02 0.247E+01 -.154E+01 0.124E-01 -.662E-03 -.191E-02 -.115E-02 -.529E+02 -.426E+01 -.110E+02 0.554E+02 0.577E+01 0.109E+02 -.247E+01 -.154E+01 -.124E-01 0.662E-03 -.191E-02 0.115E-02 -.529E+02 0.426E+01 -.110E+02 0.554E+02 -.577E+01 0.109E+02 -.247E+01 0.154E+01 -.124E-01 0.662E-03 0.191E-02 0.115E-02 0.529E+02 0.426E+01 0.110E+02 -.554E+02 -.577E+01 -.109E+02 0.247E+01 0.154E+01 0.124E-01 -.662E-03 0.191E-02 -.115E-02 0.935E+01 -.170E-05 -.554E+02 -.973E+01 -.639E-06 0.557E+02 0.391E+00 -.208E-12 -.227E+00 -.124E-02 0.124E-06 0.329E-02 -.935E+01 0.170E-05 0.554E+02 0.973E+01 0.639E-06 -.557E+02 -.391E+00 0.208E-12 0.227E+00 0.124E-02 -.124E-06 -.329E-02 0.345E+02 -.107E-05 0.728E+02 -.351E+02 0.252E-05 -.733E+02 0.643E+00 0.417E-12 0.454E+00 0.112E-02 0.120E-06 0.395E-02 -.345E+02 0.107E-05 -.728E+02 0.351E+02 -.252E-05 0.733E+02 -.643E+00 -.417E-12 -.454E+00 -.112E-02 -.120E-06 -.395E-02 0.212E+02 -.819E+02 0.313E+02 -.214E+02 0.821E+02 -.317E+02 0.228E+00 -.144E+00 0.386E+00 -.133E-02 0.817E-03 -.343E-04 -.212E+02 -.819E+02 -.313E+02 0.214E+02 0.821E+02 0.317E+02 -.228E+00 -.144E+00 -.386E+00 0.133E-02 0.817E-03 0.344E-04 -.212E+02 0.819E+02 -.313E+02 0.214E+02 -.821E+02 0.317E+02 -.228E+00 0.144E+00 -.386E+00 0.133E-02 -.817E-03 0.343E-04 0.212E+02 0.819E+02 0.313E+02 -.214E+02 -.821E+02 -.317E+02 0.228E+00 0.144E+00 0.386E+00 -.133E-02 -.817E-03 -.344E-04 0.236E+02 -.228E+03 0.100E+03 -.336E+02 0.263E+03 -.120E+03 0.101E+02 -.353E+02 0.202E+02 0.584E-03 -.205E-02 0.216E-05 -.236E+02 -.228E+03 -.100E+03 0.336E+02 0.263E+03 0.120E+03 -.101E+02 -.353E+02 -.202E+02 -.584E-03 -.205E-02 -.220E-05 -.236E+02 0.228E+03 -.100E+03 0.336E+02 -.263E+03 0.120E+03 -.101E+02 0.353E+02 -.202E+02 -.584E-03 0.205E-02 -.216E-05 0.236E+02 0.228E+03 0.100E+03 -.336E+02 -.263E+03 -.120E+03 0.101E+02 0.353E+02 0.202E+02 0.584E-03 0.205E-02 0.220E-05 0.109E+02 0.234E+03 0.112E+03 -.196E+02 -.270E+03 -.134E+03 0.880E+01 0.361E+02 0.222E+02 -.954E-03 -.864E-03 0.182E-02 -.109E+02 0.234E+03 -.112E+03 0.196E+02 -.270E+03 0.134E+03 -.880E+01 0.361E+02 -.222E+02 0.954E-03 -.864E-03 -.182E-02 -.109E+02 -.234E+03 -.112E+03 0.196E+02 0.270E+03 0.134E+03 -.880E+01 -.361E+02 -.222E+02 0.954E-03 0.864E-03 -.182E-02 0.109E+02 -.234E+03 0.112E+03 -.196E+02 0.270E+03 -.134E+03 0.880E+01 -.361E+02 0.222E+02 -.954E-03 0.864E-03 0.182E-02 0.363E+02 0.141E+02 -.235E+03 -.507E+02 -.160E+02 0.276E+03 0.144E+02 0.193E+01 -.410E+02 0.764E-03 -.149E-03 -.151E-02 -.363E+02 0.141E+02 0.235E+03 0.507E+02 -.160E+02 -.276E+03 -.144E+02 0.193E+01 0.410E+02 -.764E-03 -.149E-03 0.151E-02 -.363E+02 -.141E+02 0.235E+03 0.507E+02 0.160E+02 -.276E+03 -.144E+02 -.193E+01 0.410E+02 -.764E-03 0.149E-03 0.151E-02 0.363E+02 -.141E+02 -.235E+03 -.507E+02 0.160E+02 0.276E+03 0.144E+02 -.193E+01 -.410E+02 0.764E-03 0.149E-03 -.151E-02 -.116E+02 -.203E+03 0.993E+02 0.314E+01 0.237E+03 -.116E+03 0.848E+01 -.340E+02 0.164E+02 -.405E-03 -.189E-03 0.104E-02 0.116E+02 -.203E+03 -.993E+02 -.314E+01 0.237E+03 0.116E+03 -.848E+01 -.340E+02 -.164E+02 0.405E-03 -.189E-03 -.104E-02 0.116E+02 0.203E+03 -.993E+02 -.314E+01 -.237E+03 0.116E+03 -.848E+01 0.340E+02 -.164E+02 0.405E-03 0.189E-03 -.104E-02 -.116E+02 0.203E+03 0.993E+02 0.314E+01 -.237E+03 -.116E+03 0.848E+01 0.340E+02 0.164E+02 -.405E-03 0.189E-03 0.104E-02 0.734E+01 0.194E+03 0.104E+03 -.178E+02 -.226E+03 -.120E+03 0.105E+02 0.321E+02 0.162E+02 0.444E-03 -.363E-03 0.535E-03 -.734E+01 0.194E+03 -.104E+03 0.178E+02 -.226E+03 0.120E+03 -.105E+02 0.321E+02 -.162E+02 -.444E-03 -.363E-03 -.535E-03 -.734E+01 -.194E+03 -.104E+03 0.178E+02 0.226E+03 0.120E+03 -.105E+02 -.321E+02 -.162E+02 -.444E-03 0.363E-03 -.535E-03 0.734E+01 -.194E+03 0.104E+03 -.178E+02 0.226E+03 -.120E+03 0.105E+02 -.321E+02 0.162E+02 0.444E-03 0.363E-03 0.535E-03 0.257E+02 -.134E+02 -.223E+03 -.384E+02 0.150E+02 0.262E+03 0.127E+02 -.159E+01 -.389E+02 0.549E-03 -.196E-02 0.139E-02 -.257E+02 -.134E+02 0.223E+03 0.384E+02 0.150E+02 -.262E+03 -.127E+02 -.159E+01 0.389E+02 -.548E-03 -.196E-02 -.139E-02 -.257E+02 0.134E+02 0.223E+03 0.384E+02 -.150E+02 -.262E+03 -.127E+02 0.159E+01 0.389E+02 -.549E-03 0.196E-02 -.139E-02 0.257E+02 0.134E+02 -.223E+03 -.384E+02 -.150E+02 0.262E+03 0.127E+02 0.159E+01 -.389E+02 0.548E-03 0.196E-02 0.139E-02 -.247E+03 -.472E+02 -.130E+02 0.287E+03 0.535E+02 0.170E+02 -.404E+02 -.632E+01 -.396E+01 -.716E-03 0.112E-03 -.529E-04 0.247E+03 -.472E+02 0.130E+02 -.287E+03 0.535E+02 -.170E+02 0.404E+02 -.632E+01 0.396E+01 0.716E-03 0.112E-03 0.529E-04 0.247E+03 0.472E+02 0.130E+02 -.287E+03 -.535E+02 -.170E+02 0.404E+02 0.632E+01 0.396E+01 0.716E-03 -.112E-03 0.529E-04 -.247E+03 0.472E+02 -.130E+02 0.287E+03 -.535E+02 0.170E+02 -.404E+02 0.632E+01 -.396E+01 -.716E-03 -.112E-03 -.529E-04 -.278E+03 0.177E+02 -.123E+01 0.325E+03 -.196E+02 0.223E+01 -.470E+02 0.183E+01 -.102E+01 -.189E-03 -.515E-03 0.800E-03 0.278E+03 0.177E+02 0.123E+01 -.325E+03 -.196E+02 -.223E+01 0.470E+02 0.183E+01 0.102E+01 0.189E-03 -.515E-03 -.800E-03 0.278E+03 -.177E+02 0.123E+01 -.325E+03 0.196E+02 -.223E+01 0.470E+02 -.183E+01 0.102E+01 0.189E-03 0.515E-03 -.800E-03 -.278E+03 -.177E+02 -.123E+01 0.325E+03 0.196E+02 0.223E+01 -.470E+02 -.183E+01 -.102E+01 -.189E-03 0.515E-03 0.800E-03 -.112E+02 -.765E-06 -.122E+03 -.343E+01 0.247E-05 0.895E+02 0.146E+02 0.295E-10 0.322E+02 -.625E-02 0.670E-08 0.458E-02 0.112E+02 0.765E-06 0.122E+03 0.343E+01 -.247E-05 -.895E+02 -.146E+02 -.295E-10 -.322E+02 0.625E-02 -.670E-08 -.458E-02 -.625E-01 0.103E-05 -.110E+03 -.399E+01 -.209E-05 0.767E+02 0.405E+01 0.303E-10 0.330E+02 0.345E-03 -.337E-07 -.994E-03 0.625E-01 -.103E-05 0.110E+03 0.399E+01 0.209E-05 -.767E+02 -.405E+01 -.303E-10 -.330E+02 -.345E-03 0.337E-07 0.994E-03 0.268E+02 0.533E+02 -.134E+01 -.316E+02 -.214E+02 -.865E+01 0.488E+01 -.319E+02 0.100E+02 0.902E-03 0.155E-02 0.240E-02 -.268E+02 0.533E+02 0.134E+01 0.316E+02 -.214E+02 0.865E+01 -.488E+01 -.319E+02 -.100E+02 -.902E-03 0.155E-02 -.240E-02 -.268E+02 -.533E+02 0.134E+01 0.316E+02 0.214E+02 0.865E+01 -.488E+01 0.319E+02 -.100E+02 -.902E-03 -.155E-02 -.240E-02 0.268E+02 -.533E+02 -.134E+01 -.316E+02 0.214E+02 -.865E+01 0.488E+01 0.319E+02 0.100E+02 0.902E-03 -.155E-02 0.240E-02 0.196E+02 -.107E+03 0.155E+03 -.548E+02 0.101E+03 -.173E+03 0.351E+02 0.661E+01 0.181E+02 -.564E-03 -.117E-03 0.268E-02 -.196E+02 -.107E+03 -.155E+03 0.548E+02 0.101E+03 0.173E+03 -.351E+02 0.661E+01 -.181E+02 0.564E-03 -.117E-03 -.268E-02 -.196E+02 0.107E+03 -.155E+03 0.548E+02 -.101E+03 0.173E+03 -.351E+02 -.661E+01 -.181E+02 0.564E-03 0.117E-03 -.268E-02 0.196E+02 0.107E+03 0.155E+03 -.548E+02 -.101E+03 -.173E+03 0.351E+02 -.661E+01 0.181E+02 -.564E-03 0.117E-03 0.268E-02 0.222E+02 0.102E+03 0.116E+03 -.591E+02 -.897E+02 -.120E+03 0.369E+02 -.123E+02 0.369E+01 0.109E-02 0.100E-02 -.592E-02 -.222E+02 0.102E+03 -.116E+03 0.591E+02 -.897E+02 0.120E+03 -.369E+02 -.123E+02 -.369E+01 -.109E-02 0.100E-02 0.592E-02 -.222E+02 -.102E+03 -.116E+03 0.591E+02 0.897E+02 0.120E+03 -.369E+02 0.123E+02 -.369E+01 -.109E-02 -.100E-02 0.592E-02 0.222E+02 -.102E+03 0.116E+03 -.591E+02 0.897E+02 -.120E+03 0.369E+02 0.123E+02 0.369E+01 0.109E-02 -.100E-02 -.592E-02 -.180E+02 0.340E+02 -.287E+02 0.394E+02 -.119E+02 0.417E+02 -.214E+02 -.221E+02 -.130E+02 -.445E-03 -.164E-02 0.161E-02 0.180E+02 0.340E+02 0.287E+02 -.394E+02 -.119E+02 -.417E+02 0.214E+02 -.221E+02 0.130E+02 0.445E-03 -.164E-02 -.161E-02 0.180E+02 -.340E+02 0.287E+02 -.394E+02 0.119E+02 -.417E+02 0.214E+02 0.221E+02 0.130E+02 0.445E-03 0.164E-02 -.161E-02 -.180E+02 -.340E+02 -.287E+02 0.394E+02 0.119E+02 0.417E+02 -.214E+02 0.221E+02 -.130E+02 -.445E-03 0.164E-02 0.161E-02 0.341E+02 -.571E-06 -.525E+02 -.623E+02 0.193E-07 0.296E+02 0.282E+02 0.211E-10 0.229E+02 0.180E-02 -.809E-07 -.434E-02 -.341E+02 0.571E-06 0.525E+02 0.623E+02 -.193E-07 -.296E+02 -.282E+02 -.211E-10 -.229E+02 -.180E-02 0.809E-07 0.434E-02 -.738E+02 -.253E-05 -.358E+02 0.818E+02 0.542E-06 0.372E+02 -.794E+01 -.123E-11 -.134E+01 0.528E-04 0.715E-08 0.390E-03 0.738E+02 0.253E-05 0.358E+02 -.818E+02 -.542E-06 -.372E+02 0.794E+01 0.123E-11 0.134E+01 -.528E-04 -.715E-08 -.390E-03 0.299E+02 -.102E-06 -.942E+02 -.337E+02 0.422E-06 0.102E+03 0.386E+01 -.690E-11 -.752E+01 -.120E-03 -.716E-08 0.107E-03 -.299E+02 0.102E-06 0.942E+02 0.337E+02 -.422E-06 -.102E+03 -.386E+01 0.690E-11 0.752E+01 0.120E-03 0.716E-08 -.107E-03 -.531E+02 -.107E-05 -.394E+02 0.599E+02 -.182E-06 0.423E+02 -.677E+01 -.263E-11 -.286E+01 0.189E-03 -.796E-08 -.165E-03 0.531E+02 0.107E-05 0.394E+02 -.599E+02 0.182E-06 -.423E+02 0.677E+01 0.263E-11 0.286E+01 -.189E-03 0.796E-08 0.165E-03 0.482E+02 -.244E-06 -.897E+02 -.535E+02 0.594E-07 0.964E+02 0.521E+01 -.610E-11 -.665E+01 0.259E-04 -.438E-08 -.207E-03 -.482E+02 0.244E-06 0.897E+02 0.535E+02 -.594E-07 -.964E+02 -.521E+01 0.610E-11 0.665E+01 -.259E-04 0.438E-08 0.207E-03 -.356E+02 0.275E+02 -.489E+02 0.400E+02 -.294E+02 0.541E+02 -.437E+01 0.192E+01 -.517E+01 -.127E-03 0.774E-04 -.244E-03 0.356E+02 0.275E+02 0.489E+02 -.400E+02 -.294E+02 -.541E+02 0.437E+01 0.192E+01 0.517E+01 0.127E-03 0.774E-04 0.244E-03 0.356E+02 -.275E+02 0.489E+02 -.400E+02 0.294E+02 -.541E+02 0.437E+01 -.192E+01 0.517E+01 0.127E-03 -.774E-04 0.244E-03 -.356E+02 -.275E+02 -.489E+02 0.400E+02 0.294E+02 0.541E+02 -.437E+01 -.192E+01 -.517E+01 -.127E-03 -.774E-04 -.244E-03 0.415E+02 0.652E+02 0.194E+02 -.457E+02 -.714E+02 -.213E+02 0.419E+01 0.611E+01 0.188E+01 -.194E-03 -.215E-03 -.493E-04 -.415E+02 0.652E+02 -.194E+02 0.457E+02 -.714E+02 0.213E+02 -.419E+01 0.611E+01 -.188E+01 0.194E-03 -.215E-03 0.493E-04 -.415E+02 -.652E+02 -.194E+02 0.457E+02 0.714E+02 0.213E+02 -.419E+01 -.611E+01 -.188E+01 0.194E-03 0.215E-03 0.493E-04 0.415E+02 -.652E+02 0.194E+02 -.457E+02 0.714E+02 -.213E+02 0.419E+01 -.611E+01 0.188E+01 -.194E-03 0.215E-03 -.493E-04 -.627E+02 -.188E+02 0.469E+02 0.697E+02 0.185E+02 -.505E+02 -.698E+01 0.337E+00 0.360E+01 0.187E-03 0.594E-04 0.137E-03 0.627E+02 -.188E+02 -.469E+02 -.697E+02 0.185E+02 0.505E+02 0.698E+01 0.337E+00 -.360E+01 -.187E-03 0.594E-04 -.137E-03 0.627E+02 0.188E+02 -.469E+02 -.697E+02 -.185E+02 0.505E+02 0.698E+01 -.337E+00 -.360E+01 -.187E-03 -.594E-04 -.137E-03 -.627E+02 0.188E+02 0.469E+02 0.697E+02 -.185E+02 -.505E+02 -.698E+01 -.337E+00 0.360E+01 0.187E-03 -.594E-04 0.137E-03 -.192E+02 -.456E+02 -.239E+02 0.204E+02 0.491E+02 0.308E+02 -.130E+01 -.353E+01 -.688E+01 -.539E-04 0.866E-04 0.232E-03 0.192E+02 -.456E+02 0.239E+02 -.204E+02 0.491E+02 -.308E+02 0.130E+01 -.353E+01 0.688E+01 0.540E-04 0.866E-04 -.232E-03 0.192E+02 0.456E+02 0.239E+02 -.204E+02 -.491E+02 -.308E+02 0.130E+01 0.353E+01 0.688E+01 0.539E-04 -.866E-04 -.232E-03 -.192E+02 0.456E+02 -.239E+02 0.204E+02 -.491E+02 0.308E+02 -.130E+01 0.353E+01 -.688E+01 -.540E-04 -.866E-04 0.232E-03 -.531E+02 0.265E+02 0.650E+02 0.588E+02 -.270E+02 -.712E+02 -.564E+01 0.402E+00 0.620E+01 -.303E-03 -.778E-04 -.568E-04 0.531E+02 0.265E+02 -.650E+02 -.588E+02 -.270E+02 0.712E+02 0.564E+01 0.402E+00 -.620E+01 0.303E-03 -.778E-04 0.568E-04 0.531E+02 -.265E+02 -.650E+02 -.588E+02 0.270E+02 0.712E+02 0.564E+01 -.402E+00 -.620E+01 0.303E-03 0.778E-04 0.568E-04 -.531E+02 -.265E+02 0.650E+02 0.588E+02 0.270E+02 -.712E+02 -.564E+01 -.402E+00 0.620E+01 -.303E-03 0.778E-04 -.568E-04 -.307E+02 0.497E+02 -.237E+02 0.334E+02 -.537E+02 0.300E+02 -.267E+01 0.397E+01 -.635E+01 -.242E-04 -.264E-03 -.365E-03 0.307E+02 0.497E+02 0.237E+02 -.334E+02 -.537E+02 -.300E+02 0.267E+01 0.397E+01 0.635E+01 0.242E-04 -.264E-03 0.365E-03 0.307E+02 -.497E+02 0.237E+02 -.334E+02 0.537E+02 -.300E+02 0.267E+01 -.397E+01 0.635E+01 0.242E-04 0.264E-03 0.365E-03 -.307E+02 -.497E+02 -.237E+02 0.334E+02 0.537E+02 0.300E+02 -.267E+01 -.397E+01 -.635E+01 -.242E-04 0.264E-03 -.365E-03 -.313E+01 0.802E+02 -.273E+01 0.386E+01 -.879E+02 0.210E+01 -.760E+00 0.767E+01 0.623E+00 -.512E-04 -.199E-03 0.123E-03 0.313E+01 0.802E+02 0.273E+01 -.386E+01 -.879E+02 -.210E+01 0.760E+00 0.767E+01 -.623E+00 0.512E-04 -.199E-03 -.123E-03 0.313E+01 -.802E+02 0.273E+01 -.386E+01 0.879E+02 -.210E+01 0.760E+00 -.767E+01 -.623E+00 0.512E-04 0.199E-03 -.123E-03 -.313E+01 -.802E+02 -.273E+01 0.386E+01 0.879E+02 0.210E+01 -.760E+00 -.767E+01 0.623E+00 -.512E-04 0.199E-03 0.123E-03 0.463E+02 -.105E+02 0.211E+02 -.531E+02 0.123E+02 -.250E+02 0.678E+01 -.177E+01 0.381E+01 -.104E-03 -.992E-04 0.162E-03 -.463E+02 -.105E+02 -.211E+02 0.531E+02 0.123E+02 0.250E+02 -.678E+01 -.177E+01 -.381E+01 0.104E-03 -.992E-04 -.162E-03 -.463E+02 0.105E+02 -.211E+02 0.531E+02 -.123E+02 0.250E+02 -.678E+01 0.177E+01 -.381E+01 0.104E-03 0.992E-04 -.162E-03 0.463E+02 0.105E+02 0.211E+02 -.531E+02 -.123E+02 -.250E+02 0.678E+01 0.177E+01 0.381E+01 -.104E-03 0.992E-04 0.162E-03 -.593E+02 0.104E-05 0.156E+02 0.664E+02 0.170E-06 -.181E+02 -.707E+01 0.225E-11 0.246E+01 -.233E-03 -.137E-07 -.204E-03 0.593E+02 -.104E-05 -.156E+02 -.664E+02 -.170E-06 0.181E+02 0.707E+01 -.225E-11 -.246E+01 0.233E-03 0.137E-07 0.204E-03 0.135E+02 0.141E-08 -.801E+02 -.139E+02 -.120E-07 0.882E+02 0.438E+00 -.747E-11 -.813E+01 0.714E-04 -.906E-08 -.504E-04 -.135E+02 -.141E-08 0.801E+02 0.139E+02 0.120E-07 -.882E+02 -.438E+00 0.747E-11 0.813E+01 -.714E-04 0.906E-08 0.504E-04 ----------------------------------------------------------------------------------------------- -.107E-09 -.135E-09 0.126E-09 0.494E-12 0.348E-12 -.256E-12 0.240E-13 0.187E-13 0.124E-13 0.500E-11 -.714E-12 -.317E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43540 0.00000 3.86732 0.017504 -0.000000 -0.001456 5.54070 0.00000 5.47422 -0.017504 0.000000 0.001456 2.93116 0.00000 8.85318 -0.006031 0.000000 0.003351 16.04493 0.00000 0.48836 0.006031 -0.000000 -0.003351 23.00957 4.92878 7.78447 0.002475 0.003652 -0.004621 15.86654 4.92878 1.33964 -0.002475 0.003652 0.004621 5.91653 3.08612 1.44836 -0.002475 -0.003652 0.004621 13.05956 3.08612 7.89318 0.002475 -0.003652 -0.004621 9.48805 0.00000 4.67077 -0.000000 -0.000000 0.000000 0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.51304 4.00745 4.72513 -0.000000 -0.000000 0.000000 14.46305 4.00745 4.61641 -0.000000 -0.000000 0.000000 19.70528 4.01557 2.14237 -0.007865 -0.032518 0.013821 19.17083 4.01557 6.98174 0.007865 -0.032518 -0.013821 9.22082 3.99933 7.09045 0.007865 0.032518 -0.013821 9.75527 3.99933 2.25109 -0.007865 0.032518 0.013821 21.33752 5.27108 4.70913 -0.027409 0.007396 -0.003924 17.53859 5.27108 4.41498 0.027409 0.007396 0.003924 7.58858 2.74382 4.52369 0.027409 -0.007396 0.003924 11.38752 2.74382 4.81784 -0.027409 -0.007396 -0.003924 17.04418 2.75030 9.24849 0.043408 -0.050907 0.049908 21.83193 2.75030 -0.12438 -0.043408 -0.050907 -0.049908 11.88192 5.26460 -0.01567 -0.043408 0.050907 -0.049908 7.09418 5.26460 9.35720 0.043408 0.050907 0.049908 3.90287 0.00000 2.54626 0.012036 0.000000 0.009996 15.07322 0.00000 6.79528 -0.012036 -0.000000 -0.009996 2.24290 0.00000 5.76488 0.022516 0.000000 0.003093 16.73320 0.00000 3.57666 -0.022516 -0.000000 -0.003093 23.43077 6.22345 1.02590 -0.014490 0.002279 -0.009712 15.44534 6.22345 8.09821 0.014490 0.002279 0.009712 5.49533 1.79145 8.20693 0.014490 -0.002279 0.009712 13.48076 1.79145 1.13461 -0.014490 -0.002279 -0.009712 20.44307 3.86288 8.56522 0.021707 0.013039 -0.006384 18.43304 3.86288 0.55889 -0.021707 0.013039 0.006384 8.48303 4.15201 0.66760 -0.021707 -0.013039 0.006384 10.49306 4.15201 8.67393 0.021707 -0.013039 -0.006384 20.92898 4.16319 3.81965 0.004862 -0.037252 -0.043507 17.94713 4.16319 5.30446 -0.004862 -0.037252 0.043507 7.99712 3.85170 5.41318 -0.004862 0.037252 0.043507 10.97897 3.85170 3.92836 0.004862 0.037252 -0.043507 20.75348 5.08575 6.05103 0.014278 0.014782 0.052090 18.12263 5.08575 3.07308 -0.014278 0.014782 -0.052090 8.17262 2.92914 3.18179 -0.014278 -0.014782 -0.052090 10.80347 2.92914 6.15974 0.014278 -0.014782 0.052090 20.89196 6.58329 4.11882 0.015182 0.014722 -0.005150 17.98415 6.58329 5.00530 -0.015182 0.014722 0.005150 8.03414 1.43161 5.11401 -0.015182 -0.014722 0.005150 10.94196 1.43161 4.22753 0.015182 -0.014722 -0.005150 20.38586 1.45116 8.85828 0.028681 0.014823 -0.000378 18.49026 1.45116 0.26584 -0.028681 0.014823 0.000378 8.54025 6.56374 0.37455 -0.028681 -0.014823 0.000378 10.43585 6.56374 8.96699 0.028681 -0.014823 -0.000378 21.29495 2.95137 1.25234 0.008543 0.008219 0.031801 17.58116 2.95137 7.87177 -0.008543 0.008219 -0.031801 7.63116 5.06353 7.98048 -0.008543 -0.008219 -0.031801 11.34494 5.06353 1.36105 0.008543 -0.008219 0.031801 22.82464 5.34235 4.81244 -0.018224 0.012597 0.009692 16.05147 5.34235 4.31167 0.018224 0.012597 -0.009692 6.10146 2.67254 4.42039 0.018224 -0.012597 -0.009692 12.87464 2.67254 4.92115 -0.018224 -0.012597 0.009692 3.40214 2.69059 0.11075 -0.029170 0.010561 -0.000282 15.57395 2.69059 9.23079 0.029170 0.010561 0.000282 25.52396 5.32430 9.12208 0.029170 -0.010561 0.000282 13.35215 5.32430 0.00204 -0.029170 -0.010561 -0.000282 0.74962 0.00000 1.93569 -0.107590 0.000000 0.046527 18.22648 0.00000 7.40585 0.107590 -0.000000 -0.046527 10.01689 0.00000 6.62981 -0.010749 0.000000 0.023611 8.95921 0.00000 2.71172 0.010749 -0.000000 -0.023611 3.64434 2.73575 6.10748 0.004358 0.004239 -0.001003 15.33175 2.73575 3.23406 -0.004358 0.004239 0.001003 25.28176 5.27914 3.12535 -0.004358 -0.004239 0.001003 13.59435 5.27914 5.99877 0.004358 -0.004239 -0.001003 20.43192 5.83532 1.48332 -0.006063 0.019331 -0.005589 18.44419 5.83532 7.64079 0.006063 0.019331 0.005589 8.49418 2.17958 7.74951 0.006063 -0.019331 0.005589 10.48192 2.17958 1.59203 -0.006063 -0.019331 -0.005589 19.82690 2.19245 6.20175 -0.012271 0.029700 0.056135 19.04921 2.19245 2.92236 0.012271 0.029700 -0.056135 9.09920 5.82245 3.03107 0.012271 -0.029700 -0.056135 9.87690 5.82245 6.31046 -0.012271 -0.029700 0.056135 3.60758 2.99974 3.18387 0.014453 -0.017848 0.005765 15.36851 2.99974 6.15767 -0.014453 -0.017848 -0.005765 25.31852 5.01516 6.04896 -0.014453 0.017848 -0.005765 13.55759 5.01516 3.07515 0.014453 0.017848 0.005765 12.28900 0.00000 7.90981 -0.007496 -0.000000 -0.002740 6.68709 0.00000 1.43173 0.007496 0.000000 0.002740 1.71528 0.00000 2.11412 0.070219 0.000000 0.003116 17.26081 0.00000 7.22742 -0.070219 -0.000000 -0.003116 0.31581 0.00000 2.80618 0.006436 -0.000000 -0.039617 18.66028 0.00000 6.53536 -0.006436 0.000000 0.039617 10.93171 0.00000 7.03247 0.023229 -0.000000 -0.022131 8.04438 0.00000 2.30907 -0.023229 0.000000 0.022131 9.42163 0.00000 7.39746 -0.017724 0.000000 0.002068 9.55447 0.00000 1.94408 0.017724 -0.000000 -0.002068 4.26366 2.43895 6.84292 -0.011683 -0.006035 -0.005894 14.71243 2.43895 2.49862 0.011683 -0.006035 0.005894 24.66244 5.57595 2.38990 0.011683 0.006035 0.005894 14.21367 5.57595 6.73421 -0.011683 0.006035 -0.005894 3.11412 1.93055 5.87279 0.005877 -0.002130 0.008627 15.86197 1.93055 3.46874 -0.005877 -0.002130 -0.008627 25.81198 6.08435 3.36003 -0.005877 0.002130 -0.008627 13.06413 6.08435 5.76408 0.005877 0.002130 0.008627 21.32055 5.79569 1.05239 0.017447 -0.006089 -0.013339 17.55556 5.79569 8.07172 -0.017447 -0.006089 0.013339 7.60555 2.21921 8.18043 -0.017447 0.006089 0.013339 11.37054 2.21921 1.16110 0.017447 0.006089 -0.013339 20.61738 6.27682 2.34835 -0.009744 0.002596 0.001608 18.25873 6.27682 6.77576 0.009744 0.002596 -0.001608 8.30872 1.73808 6.88447 0.009744 -0.002596 -0.001608 10.66737 1.73808 2.45706 -0.009744 -0.002596 0.001608 20.49950 2.14177 5.49819 0.006034 -0.002024 -0.006466 18.37661 2.14177 3.62592 -0.006034 -0.002024 0.006466 8.42661 5.87312 3.73463 -0.006034 0.002024 0.006466 10.54949 5.87312 5.60690 0.006034 0.002024 -0.006466 20.18218 1.69789 6.97921 0.014131 0.002505 -0.042637 18.69393 1.69789 2.14490 -0.014131 0.002505 0.042637 8.74393 6.31700 2.25361 -0.014131 -0.002505 0.042637 10.23217 6.31700 7.08792 0.014131 -0.002505 -0.042637 3.69634 2.01786 3.09819 -0.005279 0.004909 0.004803 15.27975 2.01786 6.24335 0.005279 0.004909 -0.004803 25.22976 5.99703 6.13464 0.005279 -0.004909 -0.004803 13.64635 5.99703 2.98947 -0.005279 -0.004909 0.004803 22.66634 3.20654 2.49302 0.000048 0.005963 0.004398 16.20977 3.20654 6.63109 -0.000048 0.005963 -0.004398 6.25976 4.80836 6.73981 -0.000048 -0.005963 -0.004398 12.71633 4.80836 2.60173 0.000048 -0.005963 0.004398 13.23609 0.00000 7.61218 0.001161 0.000000 0.002648 5.74000 0.00000 1.72936 -0.001161 -0.000000 -0.002648 12.26365 0.00000 8.89048 0.013796 -0.000000 -0.007897 6.71245 0.00000 0.45106 -0.013796 0.000000 0.007897 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7349496510 eV energy without entropy= -689.7349496510 energy(sigma->0) = -689.73494965 d Force = 0.6573627E-03[ 0.618E-03, 0.697E-03] d Energy = 0.6404389E-03 0.169E-04 d Force =-0.7138310E+00[-0.714E+00,-0.714E+00] d Ewald =-0.1020522E+01 0.307E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000640 1 .order -0.000621 -0.000659 -0.000582 (g-gl).g = 0.996E-02 g.g = 0.965E-02 gl.gl = 0.561E-02 g(Force) = 0.943E-02 g(Stress)= 0.221E-03 ortho =-0.619E-03 gamma = 1.77468 trial = 0.07703 opt step = 0.30812 (harmonic = 0.66035) maximal distance =0.00788424 next E = -689.737134 (d E = -0.00282) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2993982E-03 (-0.2038189E+00) number of electron 560.0000014 magnetization augmentation part 35.0965047 magnetization free energy = -0.677350013954E+03 energy without entropy= -0.677350013954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.3932351E-02 (-0.4506528E-02) number of electron 560.0000014 magnetization augmentation part 35.0936427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8549 0.8549 free energy = -0.677353946305E+03 energy without entropy= -0.677353946305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2842201E-03 (-0.7067459E-04) number of electron 560.0000014 magnetization augmentation part 35.0933490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5190 1.0149 2.0231 free energy = -0.677353662084E+03 energy without entropy= -0.677353662084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1195861E-03 (-0.7875847E-04) number of electron 560.0000014 magnetization augmentation part 35.0938609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 2.2015 1.0378 0.8897 free energy = -0.677353542498E+03 energy without entropy= -0.677353542498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3753870E-05 (-0.1342950E-04) number of electron 560.0000014 magnetization augmentation part 35.0937206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 2.3831 1.1022 1.1022 0.7869 free energy = -0.677353546252E+03 energy without entropy= -0.677353546252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7888739E-06 (-0.1688913E-05) number of electron 560.0000014 magnetization augmentation part 35.0937206 magnetization free energy = -0.677353545463E+03 energy without entropy= -0.677353545463E+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 -35.4956 2 -35.4956 3 -35.1198 4 -35.1198 5 -35.0402 6 -35.0402 7 -35.0402 8 -35.0402 9 -39.1128 10 -39.1640 11 -39.0362 12 -39.0362 13 -39.0316 14 -39.0316 15 -39.0316 16 -39.0316 17 -95.1286 18 -95.1286 19 -95.1286 20 -95.1286 21 -94.8479 22 -94.8479 23 -94.8479 24 -94.8479 25 -93.8638 26 -93.8638 27 -93.3176 28 -93.3176 29 -93.2320 30 -93.2320 31 -93.2320 32 -93.2320 33 -74.4096 34 -74.4096 35 -74.4096 36 -74.4096 37 -74.6202 38 -74.6202 39 -74.6202 40 -74.6202 41 -74.6124 42 -74.6124 43 -74.6124 44 -74.6124 45 -74.8100 46 -74.8100 47 -74.8100 48 -74.8100 49 -74.5774 50 -74.5774 51 -74.5774 52 -74.5774 53 -74.5074 54 -74.5074 55 -74.5074 56 -74.5074 57 -74.7104 58 -74.7104 59 -74.7104 60 -74.7104 61 -74.1844 62 -74.1844 63 -74.1844 64 -74.1844 65 -75.1855 66 -75.1855 67 -74.8702 68 -74.8702 69 -75.0825 70 -75.0825 71 -75.0825 72 -75.0825 73 -74.8510 74 -74.8510 75 -74.8510 76 -74.8510 77 -75.3018 78 -75.3018 79 -75.3018 80 -75.3018 81 -75.1093 82 -75.1093 83 -75.1093 84 -75.1093 85 -75.0647 86 -75.0647 87 -38.7048 88 -38.7048 89 -39.0801 90 -39.0801 91 -38.0166 92 -38.0166 93 -38.9532 94 -38.9532 95 -38.2312 96 -38.2311 97 -38.2312 98 -38.2311 99 -38.5509 100 -38.5508 101 -38.5509 102 -38.5508 103 -38.2578 104 -38.2578 105 -38.2578 106 -38.2578 107 -38.4825 108 -38.4825 109 -38.4825 110 -38.4825 111 -39.0549 112 -39.0549 113 -39.0549 114 -39.0549 115 -38.7564 116 -38.7565 117 -38.7564 118 -38.7565 119 -38.6045 120 -38.6045 121 -38.6045 122 -38.6045 123 -38.4510 124 -38.4510 125 -38.4510 126 -38.4510 127 -38.5681 128 -38.5681 129 -38.7353 130 -38.7353 E-fermi : -0.2358 XC(G=0): -8.5467 alpha+bet : -7.7350 Fermi energy: -0.2358472405 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2129 2.00000 2 -28.2129 2.00000 3 -27.8547 2.00000 4 -27.8547 2.00000 5 -27.7704 2.00000 6 -27.7704 2.00000 7 -27.7642 2.00000 8 -27.7641 2.00000 9 -23.5662 2.00000 10 -23.5573 2.00000 11 -23.5011 2.00000 12 -23.4981 2.00000 13 -23.2549 2.00000 14 -23.2494 2.00000 15 -23.1950 2.00000 16 -23.1905 2.00000 17 -20.0709 2.00000 18 -20.0432 2.00000 19 -20.0073 2.00000 20 -19.9809 2.00000 21 -19.9269 2.00000 22 -19.9053 2.00000 23 -19.8825 2.00000 24 -19.8785 2.00000 25 -19.8254 2.00000 26 -19.8050 2.00000 27 -19.7861 2.00000 28 -19.7853 2.00000 29 -19.6959 2.00000 30 -19.6905 2.00000 31 -19.6818 2.00000 32 -19.6755 2.00000 33 -19.6699 2.00000 34 -19.6433 2.00000 35 -19.6400 2.00000 36 -19.6319 2.00000 37 -19.4165 2.00000 38 -19.3780 2.00000 39 -19.3692 2.00000 40 -19.3600 2.00000 41 -19.3270 2.00000 42 -19.3261 2.00000 43 -19.3020 2.00000 44 -19.2981 2.00000 45 -19.2807 2.00000 46 -19.2774 2.00000 47 -19.2276 2.00000 48 -19.2197 2.00000 49 -19.1979 2.00000 50 -19.1563 2.00000 51 -19.0954 2.00000 52 -19.0769 2.00000 53 -19.0721 2.00000 54 -19.0618 2.00000 55 -19.0133 2.00000 56 -19.0106 2.00000 57 -19.0102 2.00000 58 -18.9973 2.00000 59 -18.9669 2.00000 60 -18.9424 2.00000 61 -18.9084 2.00000 62 -18.8799 2.00000 63 -13.5204 2.00000 64 -13.5190 2.00000 65 -12.9867 2.00000 66 -12.9816 2.00000 67 -12.8998 2.00000 68 -12.8976 2.00000 69 -12.8517 2.00000 70 -12.8487 2.00000 71 -11.7153 2.00000 72 -11.7153 2.00000 73 -11.7140 2.00000 74 -11.7121 2.00000 75 -11.6873 2.00000 76 -11.6872 2.00000 77 -11.3884 2.00000 78 -11.3833 2.00000 79 -11.3616 2.00000 80 -11.3596 2.00000 81 -11.3562 2.00000 82 -11.3535 2.00000 83 -11.3396 2.00000 84 -11.3386 2.00000 85 -11.3134 2.00000 86 -11.3109 2.00000 87 -11.2856 2.00000 88 -11.2813 2.00000 89 -11.2594 2.00000 90 -11.2561 2.00000 91 -11.2550 2.00000 92 -11.2542 2.00000 93 -11.2442 2.00000 94 -11.2422 2.00000 95 -9.5971 2.00000 96 -9.4279 2.00000 97 -9.3908 2.00000 98 -9.2348 2.00000 99 -9.2236 2.00000 100 -8.9986 2.00000 101 -8.9873 2.00000 102 -8.8387 2.00000 103 -8.1221 2.00000 104 -7.9892 2.00000 105 -7.9156 2.00000 106 -7.8536 2.00000 107 -7.8380 2.00000 108 -7.8222 2.00000 109 -7.7739 2.00000 110 -7.7445 2.00000 111 -7.7383 2.00000 112 -7.6388 2.00000 113 -7.6311 2.00000 114 -7.6005 2.00000 115 -7.5781 2.00000 116 -7.5628 2.00000 117 -7.5329 2.00000 118 -7.4952 2.00000 119 -7.4638 2.00000 120 -7.4524 2.00000 121 -7.4032 2.00000 122 -7.3183 2.00000 123 -7.3182 2.00000 124 -7.2051 2.00000 125 -7.1293 2.00000 126 -7.1217 2.00000 127 -7.0940 2.00000 128 -7.0128 2.00000 129 -6.9174 2.00000 130 -6.8750 2.00000 131 -6.7789 2.00000 132 -6.7679 2.00000 133 -6.7426 2.00000 134 -6.7225 2.00000 135 -6.6772 2.00000 136 -6.6385 2.00000 137 -6.5186 2.00000 138 -6.5151 2.00000 139 -6.5139 2.00000 140 -6.3885 2.00000 141 -6.3701 2.00000 142 -6.3621 2.00000 143 -6.2403 2.00000 144 -6.2320 2.00000 145 -6.0865 2.00000 146 -6.0837 2.00000 147 -5.8993 2.00000 148 -5.8598 2.00000 149 -5.4930 2.00000 150 -5.4565 2.00000 151 -5.3267 2.00000 152 -5.3070 2.00000 153 -5.0880 2.00000 154 -5.0361 2.00000 155 -5.0243 2.00000 156 -4.9701 2.00000 157 -4.9649 2.00000 158 -4.8066 2.00000 159 -4.6912 2.00000 160 -4.6767 2.00000 161 -4.6749 2.00000 162 -4.5874 2.00000 163 -4.5562 2.00000 164 -4.5132 2.00000 165 -4.4879 2.00000 166 -4.4494 2.00000 167 -4.3029 2.00000 168 -4.2897 2.00000 169 -3.9397 2.00000 170 -3.8557 2.00000 171 -3.8301 2.00000 172 -3.7932 2.00000 173 -3.7592 2.00000 174 -3.7333 2.00000 175 -3.6565 2.00000 176 -3.6182 2.00000 177 -3.6165 2.00000 178 -3.5788 2.00000 179 -3.5420 2.00000 180 -3.4899 2.00000 181 -3.4033 2.00000 182 -3.3946 2.00000 183 -3.3912 2.00000 184 -3.3766 2.00000 185 -3.3362 2.00000 186 -3.3189 2.00000 187 -3.2967 2.00000 188 -3.2597 2.00000 189 -3.2562 2.00000 190 -3.2352 2.00000 191 -3.1771 2.00000 192 -3.1281 2.00000 193 -3.1126 2.00000 194 -3.0877 2.00000 195 -3.0520 2.00000 196 -2.9817 2.00000 197 -2.9712 2.00000 198 -2.9604 2.00000 199 -2.9441 2.00000 200 -2.8908 2.00000 201 -2.8721 2.00000 202 -2.8096 2.00000 203 -2.7351 2.00000 204 -2.7284 2.00000 205 -2.7172 2.00000 206 -2.6860 2.00000 207 -2.6696 2.00000 208 -2.6555 2.00000 209 -2.5459 2.00000 210 -2.5284 2.00000 211 -2.4310 2.00000 212 -2.3985 2.00000 213 -2.3932 2.00000 214 -2.3838 2.00000 215 -2.3235 2.00000 216 -2.3091 2.00000 217 -2.3071 2.00000 218 -2.2475 2.00000 219 -2.2129 2.00000 220 -2.1531 2.00000 221 -2.0841 2.00000 222 -2.0777 2.00000 223 -2.0643 2.00000 224 -1.9246 2.00000 225 -1.9225 2.00000 226 -1.9127 2.00000 227 -1.9007 2.00000 228 -1.8755 2.00000 229 -1.6830 2.00000 230 -1.6792 2.00000 231 -1.6738 2.00000 232 -1.6598 2.00000 233 -1.6250 2.00000 234 -1.6175 2.00000 235 -1.5489 2.00000 236 -1.5173 2.00000 237 -1.4289 2.00000 238 -1.4239 2.00000 239 -1.4107 2.00000 240 -1.3546 2.00000 241 -1.3212 2.00000 242 -1.3100 2.00000 243 -1.3068 2.00000 244 -1.3027 2.00000 245 -1.2671 2.00000 246 -1.2253 2.00000 247 -1.2164 2.00000 248 -1.1991 2.00000 249 -1.1903 2.00000 250 -1.1709 2.00000 251 -1.1383 2.00000 252 -1.1083 2.00000 253 -1.1025 2.00000 254 -1.0764 2.00000 255 -1.0763 2.00000 256 -1.0595 2.00000 257 -1.0436 2.00000 258 -1.0285 2.00000 259 -1.0132 2.00000 260 -1.0078 2.00000 261 -0.9860 2.00000 262 -0.9850 2.00000 263 -0.9815 2.00000 264 -0.9783 2.00000 265 -0.9648 2.00000 266 -0.9511 2.00000 267 -0.8986 2.00000 268 -0.8957 2.00000 269 -0.8669 2.00000 270 -0.8499 2.00000 271 -0.8096 2.00000 272 -0.8086 2.00000 273 -0.8014 2.00000 274 -0.7666 2.00000 275 -0.7012 2.00000 276 -0.6993 2.00000 277 -0.6971 2.00000 278 -0.6958 2.00000 279 -0.5009 2.00000 280 -0.4900 2.00000 281 4.4754 0.00000 282 5.6077 0.00000 283 5.7902 0.00000 284 6.1096 0.00000 285 6.2139 0.00000 286 6.3803 0.00000 287 6.4391 0.00000 288 6.5009 0.00000 289 6.6445 0.00000 290 6.7408 0.00000 291 6.8417 0.00000 292 6.9375 0.00000 293 6.9882 0.00000 294 7.0235 0.00000 295 7.1582 0.00000 296 7.1839 0.00000 297 7.1875 0.00000 298 7.2658 0.00000 299 7.4036 0.00000 300 7.4883 0.00000 301 7.5045 0.00000 302 7.5097 0.00000 303 7.5869 0.00000 304 7.5889 0.00000 305 7.6061 0.00000 306 7.6191 0.00000 307 7.6330 0.00000 308 7.7422 0.00000 309 7.7653 0.00000 310 7.7956 0.00000 311 7.8219 0.00000 312 7.8428 0.00000 313 7.8727 0.00000 314 7.9524 0.00000 315 7.9579 0.00000 316 7.9658 0.00000 317 8.0020 0.00000 318 8.0031 0.00000 319 8.0422 0.00000 320 8.0710 0.00000 321 8.0837 0.00000 322 8.1196 0.00000 323 8.1484 0.00000 324 8.2275 0.00000 325 8.2645 0.00000 326 8.2699 0.00000 327 8.2805 0.00000 328 8.3127 0.00000 329 8.3756 0.00000 330 8.4171 0.00000 331 8.4655 0.00000 332 8.5006 0.00000 333 8.5205 0.00000 334 8.5241 0.00000 335 8.5298 0.00000 336 8.5715 0.00000 337 8.6088 0.00000 338 8.6169 0.00000 339 8.7091 0.00000 340 8.7259 0.00000 341 8.7548 0.00000 342 8.7721 0.00000 343 8.7842 0.00000 344 8.8047 0.00000 345 8.8103 0.00000 346 8.8650 0.00000 347 8.9035 0.00000 348 8.9495 0.00000 349 8.9535 0.00000 350 9.0395 0.00000 351 9.0476 0.00000 352 9.0646 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2129 2.00000 2 -28.2129 2.00000 3 -27.8547 2.00000 4 -27.8547 2.00000 5 -27.7704 2.00000 6 -27.7704 2.00000 7 -27.7641 2.00000 8 -27.7641 2.00000 9 -23.5654 2.00000 10 -23.5581 2.00000 11 -23.5018 2.00000 12 -23.4973 2.00000 13 -23.2553 2.00000 14 -23.2489 2.00000 15 -23.1945 2.00000 16 -23.1910 2.00000 17 -20.0707 2.00000 18 -20.0426 2.00000 19 -20.0077 2.00000 20 -19.9824 2.00000 21 -19.9249 2.00000 22 -19.9037 2.00000 23 -19.8823 2.00000 24 -19.8804 2.00000 25 -19.8259 2.00000 26 -19.8053 2.00000 27 -19.7866 2.00000 28 -19.7856 2.00000 29 -19.6943 2.00000 30 -19.6920 2.00000 31 -19.6852 2.00000 32 -19.6729 2.00000 33 -19.6678 2.00000 34 -19.6465 2.00000 35 -19.6358 2.00000 36 -19.6335 2.00000 37 -19.4141 2.00000 38 -19.3797 2.00000 39 -19.3693 2.00000 40 -19.3617 2.00000 41 -19.3312 2.00000 42 -19.3226 2.00000 43 -19.3009 2.00000 44 -19.2994 2.00000 45 -19.2807 2.00000 46 -19.2750 2.00000 47 -19.2344 2.00000 48 -19.2158 2.00000 49 -19.1905 2.00000 50 -19.1617 2.00000 51 -19.0944 2.00000 52 -19.0771 2.00000 53 -19.0719 2.00000 54 -19.0627 2.00000 55 -19.0131 2.00000 56 -19.0107 2.00000 57 -19.0107 2.00000 58 -18.9965 2.00000 59 -18.9670 2.00000 60 -18.9421 2.00000 61 -18.9083 2.00000 62 -18.8801 2.00000 63 -13.5197 2.00000 64 -13.5197 2.00000 65 -12.9845 2.00000 66 -12.9840 2.00000 67 -12.8989 2.00000 68 -12.8986 2.00000 69 -12.8502 2.00000 70 -12.8498 2.00000 71 -11.7156 2.00000 72 -11.7152 2.00000 73 -11.7134 2.00000 74 -11.7127 2.00000 75 -11.6873 2.00000 76 -11.6872 2.00000 77 -11.3863 2.00000 78 -11.3862 2.00000 79 -11.3622 2.00000 80 -11.3621 2.00000 81 -11.3519 2.00000 82 -11.3518 2.00000 83 -11.3408 2.00000 84 -11.3404 2.00000 85 -11.3119 2.00000 86 -11.3119 2.00000 87 -11.2834 2.00000 88 -11.2833 2.00000 89 -11.2580 2.00000 90 -11.2577 2.00000 91 -11.2549 2.00000 92 -11.2547 2.00000 93 -11.2431 2.00000 94 -11.2430 2.00000 95 -9.5855 2.00000 96 -9.4583 2.00000 97 -9.3760 2.00000 98 -9.2583 2.00000 99 -9.1714 2.00000 100 -9.0512 2.00000 101 -8.9555 2.00000 102 -8.8444 2.00000 103 -8.1127 2.00000 104 -7.9910 2.00000 105 -7.9502 2.00000 106 -7.8390 2.00000 107 -7.8296 2.00000 108 -7.8162 2.00000 109 -7.7665 2.00000 110 -7.7661 2.00000 111 -7.6956 2.00000 112 -7.6950 2.00000 113 -7.5887 2.00000 114 -7.5812 2.00000 115 -7.5746 2.00000 116 -7.5660 2.00000 117 -7.5300 2.00000 118 -7.5261 2.00000 119 -7.4605 2.00000 120 -7.4512 2.00000 121 -7.3906 2.00000 122 -7.3352 2.00000 123 -7.2813 2.00000 124 -7.2199 2.00000 125 -7.1502 2.00000 126 -7.1237 2.00000 127 -7.0981 2.00000 128 -7.0857 2.00000 129 -6.8581 2.00000 130 -6.8474 2.00000 131 -6.8093 2.00000 132 -6.7698 2.00000 133 -6.7327 2.00000 134 -6.6851 2.00000 135 -6.6784 2.00000 136 -6.6371 2.00000 137 -6.5637 2.00000 138 -6.5245 2.00000 139 -6.4916 2.00000 140 -6.3884 2.00000 141 -6.3745 2.00000 142 -6.3610 2.00000 143 -6.2360 2.00000 144 -6.2338 2.00000 145 -6.0929 2.00000 146 -6.0752 2.00000 147 -5.8913 2.00000 148 -5.8683 2.00000 149 -5.4814 2.00000 150 -5.4635 2.00000 151 -5.3471 2.00000 152 -5.3035 2.00000 153 -5.0654 2.00000 154 -5.0503 2.00000 155 -5.0242 2.00000 156 -4.9789 2.00000 157 -4.8940 2.00000 158 -4.8653 2.00000 159 -4.6983 2.00000 160 -4.6899 2.00000 161 -4.6113 2.00000 162 -4.5906 2.00000 163 -4.5521 2.00000 164 -4.5406 2.00000 165 -4.4813 2.00000 166 -4.4721 2.00000 167 -4.3108 2.00000 168 -4.2861 2.00000 169 -3.9500 2.00000 170 -3.8700 2.00000 171 -3.8093 2.00000 172 -3.7905 2.00000 173 -3.7545 2.00000 174 -3.7287 2.00000 175 -3.6753 2.00000 176 -3.6563 2.00000 177 -3.5821 2.00000 178 -3.5739 2.00000 179 -3.5437 2.00000 180 -3.5123 2.00000 181 -3.3996 2.00000 182 -3.3956 2.00000 183 -3.3754 2.00000 184 -3.3613 2.00000 185 -3.3163 2.00000 186 -3.3159 2.00000 187 -3.2986 2.00000 188 -3.2887 2.00000 189 -3.2508 2.00000 190 -3.2294 2.00000 191 -3.1854 2.00000 192 -3.1099 2.00000 193 -3.1033 2.00000 194 -3.0750 2.00000 195 -3.0532 2.00000 196 -3.0205 2.00000 197 -3.0128 2.00000 198 -2.9654 2.00000 199 -2.9220 2.00000 200 -2.8672 2.00000 201 -2.8408 2.00000 202 -2.8268 2.00000 203 -2.7241 2.00000 204 -2.7236 2.00000 205 -2.7043 2.00000 206 -2.6914 2.00000 207 -2.6750 2.00000 208 -2.6601 2.00000 209 -2.5556 2.00000 210 -2.5219 2.00000 211 -2.4227 2.00000 212 -2.4201 2.00000 213 -2.3693 2.00000 214 -2.3629 2.00000 215 -2.3206 2.00000 216 -2.3194 2.00000 217 -2.3113 2.00000 218 -2.2734 2.00000 219 -2.2355 2.00000 220 -2.1292 2.00000 221 -2.0949 2.00000 222 -2.0718 2.00000 223 -2.0508 2.00000 224 -1.9325 2.00000 225 -1.9277 2.00000 226 -1.9144 2.00000 227 -1.8971 2.00000 228 -1.8860 2.00000 229 -1.6819 2.00000 230 -1.6793 2.00000 231 -1.6601 2.00000 232 -1.6503 2.00000 233 -1.6406 2.00000 234 -1.5903 2.00000 235 -1.5378 2.00000 236 -1.5376 2.00000 237 -1.4425 2.00000 238 -1.4300 2.00000 239 -1.4046 2.00000 240 -1.3444 2.00000 241 -1.3439 2.00000 242 -1.3168 2.00000 243 -1.2902 2.00000 244 -1.2863 2.00000 245 -1.2587 2.00000 246 -1.2368 2.00000 247 -1.2226 2.00000 248 -1.2167 2.00000 249 -1.1834 2.00000 250 -1.1536 2.00000 251 -1.1495 2.00000 252 -1.1095 2.00000 253 -1.1074 2.00000 254 -1.1069 2.00000 255 -1.0678 2.00000 256 -1.0659 2.00000 257 -1.0540 2.00000 258 -1.0201 2.00000 259 -1.0100 2.00000 260 -0.9980 2.00000 261 -0.9901 2.00000 262 -0.9774 2.00000 263 -0.9666 2.00000 264 -0.9652 2.00000 265 -0.9404 2.00000 266 -0.9269 2.00000 267 -0.9169 2.00000 268 -0.9021 2.00000 269 -0.8800 2.00000 270 -0.8607 2.00000 271 -0.8413 2.00000 272 -0.8086 2.00000 273 -0.8069 2.00000 274 -0.7617 2.00000 275 -0.7140 2.00000 276 -0.7073 2.00000 277 -0.6967 2.00000 278 -0.6497 2.00000 279 -0.5096 2.00000 280 -0.4987 2.00000 281 4.8300 0.00000 282 4.9832 0.00000 283 5.9041 0.00000 284 5.9784 0.00000 285 6.2522 0.00000 286 6.4333 0.00000 287 6.4535 0.00000 288 6.5547 0.00000 289 6.6998 0.00000 290 6.8129 0.00000 291 6.9414 0.00000 292 7.0209 0.00000 293 7.0736 0.00000 294 7.0838 0.00000 295 7.1014 0.00000 296 7.2172 0.00000 297 7.2333 0.00000 298 7.3500 0.00000 299 7.3652 0.00000 300 7.3717 0.00000 301 7.4412 0.00000 302 7.4541 0.00000 303 7.5439 0.00000 304 7.5998 0.00000 305 7.6173 0.00000 306 7.6583 0.00000 307 7.6964 0.00000 308 7.7131 0.00000 309 7.7175 0.00000 310 7.7733 0.00000 311 7.7889 0.00000 312 7.8188 0.00000 313 7.8509 0.00000 314 7.8689 0.00000 315 7.9004 0.00000 316 7.9453 0.00000 317 7.9671 0.00000 318 8.0142 0.00000 319 8.0441 0.00000 320 8.0685 0.00000 321 8.1129 0.00000 322 8.1570 0.00000 323 8.1624 0.00000 324 8.2161 0.00000 325 8.2687 0.00000 326 8.2759 0.00000 327 8.3001 0.00000 328 8.3165 0.00000 329 8.3711 0.00000 330 8.3833 0.00000 331 8.3887 0.00000 332 8.4535 0.00000 333 8.4805 0.00000 334 8.5209 0.00000 335 8.5630 0.00000 336 8.6031 0.00000 337 8.6037 0.00000 338 8.6490 0.00000 339 8.6882 0.00000 340 8.7492 0.00000 341 8.7658 0.00000 342 8.7658 0.00000 343 8.7860 0.00000 344 8.8101 0.00000 345 8.8265 0.00000 346 8.8596 0.00000 347 8.9316 0.00000 348 8.9745 0.00000 349 8.9746 0.00000 350 9.0065 0.00000 351 9.0368 0.00000 352 9.0562 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2129 2.00000 2 -28.2129 2.00000 3 -27.8547 2.00000 4 -27.8547 2.00000 5 -27.7704 2.00000 6 -27.7704 2.00000 7 -27.7642 2.00000 8 -27.7641 2.00000 9 -23.5647 2.00000 10 -23.5589 2.00000 11 -23.5026 2.00000 12 -23.4965 2.00000 13 -23.2558 2.00000 14 -23.2485 2.00000 15 -23.1941 2.00000 16 -23.1914 2.00000 17 -20.0711 2.00000 18 -20.0429 2.00000 19 -20.0071 2.00000 20 -19.9812 2.00000 21 -19.9233 2.00000 22 -19.9051 2.00000 23 -19.8827 2.00000 24 -19.8816 2.00000 25 -19.8267 2.00000 26 -19.8041 2.00000 27 -19.7888 2.00000 28 -19.7844 2.00000 29 -19.6932 2.00000 30 -19.6910 2.00000 31 -19.6892 2.00000 32 -19.6692 2.00000 33 -19.6672 2.00000 34 -19.6496 2.00000 35 -19.6359 2.00000 36 -19.6319 2.00000 37 -19.4115 2.00000 38 -19.3813 2.00000 39 -19.3695 2.00000 40 -19.3631 2.00000 41 -19.3358 2.00000 42 -19.3195 2.00000 43 -19.3022 2.00000 44 -19.2969 2.00000 45 -19.2809 2.00000 46 -19.2735 2.00000 47 -19.2405 2.00000 48 -19.2083 2.00000 49 -19.1863 2.00000 50 -19.1678 2.00000 51 -19.0953 2.00000 52 -19.0768 2.00000 53 -19.0718 2.00000 54 -19.0623 2.00000 55 -19.0128 2.00000 56 -19.0115 2.00000 57 -19.0109 2.00000 58 -18.9956 2.00000 59 -18.9672 2.00000 60 -18.9419 2.00000 61 -18.9083 2.00000 62 -18.8804 2.00000 63 -13.5203 2.00000 64 -13.5190 2.00000 65 -12.9864 2.00000 66 -12.9821 2.00000 67 -12.8993 2.00000 68 -12.8978 2.00000 69 -12.8519 2.00000 70 -12.8482 2.00000 71 -11.7158 2.00000 72 -11.7150 2.00000 73 -11.7133 2.00000 74 -11.7128 2.00000 75 -11.6874 2.00000 76 -11.6871 2.00000 77 -11.3882 2.00000 78 -11.3836 2.00000 79 -11.3612 2.00000 80 -11.3601 2.00000 81 -11.3568 2.00000 82 -11.3530 2.00000 83 -11.3404 2.00000 84 -11.3381 2.00000 85 -11.3131 2.00000 86 -11.3117 2.00000 87 -11.2858 2.00000 88 -11.2811 2.00000 89 -11.2597 2.00000 90 -11.2557 2.00000 91 -11.2555 2.00000 92 -11.2538 2.00000 93 -11.2442 2.00000 94 -11.2422 2.00000 95 -9.5968 2.00000 96 -9.4222 2.00000 97 -9.3822 2.00000 98 -9.2382 2.00000 99 -9.2100 2.00000 100 -9.0334 2.00000 101 -9.0191 2.00000 102 -8.7931 2.00000 103 -8.1145 2.00000 104 -7.9972 2.00000 105 -7.9315 2.00000 106 -7.8688 2.00000 107 -7.8306 2.00000 108 -7.8152 2.00000 109 -7.7706 2.00000 110 -7.7580 2.00000 111 -7.7396 2.00000 112 -7.6107 2.00000 113 -7.5956 2.00000 114 -7.5941 2.00000 115 -7.5900 2.00000 116 -7.5641 2.00000 117 -7.5246 2.00000 118 -7.5060 2.00000 119 -7.4607 2.00000 120 -7.4358 2.00000 121 -7.3866 2.00000 122 -7.3650 2.00000 123 -7.3257 2.00000 124 -7.2254 2.00000 125 -7.1195 2.00000 126 -7.1150 2.00000 127 -7.1001 2.00000 128 -7.0323 2.00000 129 -6.9494 2.00000 130 -6.8833 2.00000 131 -6.7460 2.00000 132 -6.7422 2.00000 133 -6.7399 2.00000 134 -6.6918 2.00000 135 -6.6556 2.00000 136 -6.6524 2.00000 137 -6.5708 2.00000 138 -6.5302 2.00000 139 -6.5003 2.00000 140 -6.3816 2.00000 141 -6.3742 2.00000 142 -6.3540 2.00000 143 -6.2445 2.00000 144 -6.2283 2.00000 145 -6.1022 2.00000 146 -6.0637 2.00000 147 -5.8834 2.00000 148 -5.8771 2.00000 149 -5.5114 2.00000 150 -5.4133 2.00000 151 -5.3692 2.00000 152 -5.2999 2.00000 153 -5.0844 2.00000 154 -5.0592 2.00000 155 -4.9864 2.00000 156 -4.9818 2.00000 157 -4.9202 2.00000 158 -4.8206 2.00000 159 -4.7396 2.00000 160 -4.6828 2.00000 161 -4.6324 2.00000 162 -4.5676 2.00000 163 -4.5536 2.00000 164 -4.5089 2.00000 165 -4.4986 2.00000 166 -4.4835 2.00000 167 -4.3153 2.00000 168 -4.2838 2.00000 169 -3.9655 2.00000 170 -3.8473 2.00000 171 -3.8308 2.00000 172 -3.7869 2.00000 173 -3.7519 2.00000 174 -3.7466 2.00000 175 -3.6483 2.00000 176 -3.6274 2.00000 177 -3.6148 2.00000 178 -3.5570 2.00000 179 -3.5359 2.00000 180 -3.5294 2.00000 181 -3.4296 2.00000 182 -3.3960 2.00000 183 -3.3743 2.00000 184 -3.3602 2.00000 185 -3.3304 2.00000 186 -3.3032 2.00000 187 -3.2919 2.00000 188 -3.2797 2.00000 189 -3.2377 2.00000 190 -3.2291 2.00000 191 -3.1862 2.00000 192 -3.1405 2.00000 193 -3.1143 2.00000 194 -3.0690 2.00000 195 -3.0367 2.00000 196 -3.0098 2.00000 197 -2.9936 2.00000 198 -2.9461 2.00000 199 -2.9317 2.00000 200 -2.8611 2.00000 201 -2.8544 2.00000 202 -2.8055 2.00000 203 -2.7327 2.00000 204 -2.7244 2.00000 205 -2.7211 2.00000 206 -2.6899 2.00000 207 -2.6826 2.00000 208 -2.6457 2.00000 209 -2.5675 2.00000 210 -2.5140 2.00000 211 -2.4466 2.00000 212 -2.4065 2.00000 213 -2.3564 2.00000 214 -2.3561 2.00000 215 -2.3444 2.00000 216 -2.3207 2.00000 217 -2.3148 2.00000 218 -2.2332 2.00000 219 -2.2033 2.00000 220 -2.1691 2.00000 221 -2.0822 2.00000 222 -2.0708 2.00000 223 -2.0673 2.00000 224 -1.9397 2.00000 225 -1.9343 2.00000 226 -1.9208 2.00000 227 -1.9097 2.00000 228 -1.8766 2.00000 229 -1.6813 2.00000 230 -1.6704 2.00000 231 -1.6580 2.00000 232 -1.6537 2.00000 233 -1.6438 2.00000 234 -1.5887 2.00000 235 -1.5388 2.00000 236 -1.5315 2.00000 237 -1.4422 2.00000 238 -1.4235 2.00000 239 -1.4154 2.00000 240 -1.3715 2.00000 241 -1.3496 2.00000 242 -1.3022 2.00000 243 -1.2960 2.00000 244 -1.2920 2.00000 245 -1.2637 2.00000 246 -1.2432 2.00000 247 -1.1988 2.00000 248 -1.1923 2.00000 249 -1.1908 2.00000 250 -1.1595 2.00000 251 -1.1448 2.00000 252 -1.1213 2.00000 253 -1.1133 2.00000 254 -1.0977 2.00000 255 -1.0647 2.00000 256 -1.0475 2.00000 257 -1.0433 2.00000 258 -1.0341 2.00000 259 -1.0134 2.00000 260 -1.0114 2.00000 261 -1.0072 2.00000 262 -0.9990 2.00000 263 -0.9496 2.00000 264 -0.9492 2.00000 265 -0.9390 2.00000 266 -0.9281 2.00000 267 -0.9268 2.00000 268 -0.8826 2.00000 269 -0.8652 2.00000 270 -0.8511 2.00000 271 -0.8467 2.00000 272 -0.8343 2.00000 273 -0.8078 2.00000 274 -0.7619 2.00000 275 -0.7190 2.00000 276 -0.7047 2.00000 277 -0.6962 2.00000 278 -0.6564 2.00000 279 -0.5065 2.00000 280 -0.4920 2.00000 281 5.0225 0.00000 282 5.1842 0.00000 283 5.2541 0.00000 284 5.7913 0.00000 285 6.3699 0.00000 286 6.4356 0.00000 287 6.6501 0.00000 288 6.7213 0.00000 289 6.8087 0.00000 290 6.8864 0.00000 291 6.9189 0.00000 292 6.9580 0.00000 293 7.0679 0.00000 294 7.1667 0.00000 295 7.1737 0.00000 296 7.1948 0.00000 297 7.2189 0.00000 298 7.2673 0.00000 299 7.2984 0.00000 300 7.3551 0.00000 301 7.4121 0.00000 302 7.5538 0.00000 303 7.5621 0.00000 304 7.5952 0.00000 305 7.6554 0.00000 306 7.6749 0.00000 307 7.6992 0.00000 308 7.7172 0.00000 309 7.7290 0.00000 310 7.7376 0.00000 311 7.8196 0.00000 312 7.8284 0.00000 313 7.8340 0.00000 314 7.8701 0.00000 315 7.8786 0.00000 316 7.9321 0.00000 317 7.9492 0.00000 318 7.9496 0.00000 319 7.9638 0.00000 320 8.0662 0.00000 321 8.0716 0.00000 322 8.1097 0.00000 323 8.2185 0.00000 324 8.2447 0.00000 325 8.2581 0.00000 326 8.2784 0.00000 327 8.3036 0.00000 328 8.3037 0.00000 329 8.3998 0.00000 330 8.4320 0.00000 331 8.4358 0.00000 332 8.4963 0.00000 333 8.5186 0.00000 334 8.5522 0.00000 335 8.5546 0.00000 336 8.5672 0.00000 337 8.5929 0.00000 338 8.5993 0.00000 339 8.6594 0.00000 340 8.6631 0.00000 341 8.7070 0.00000 342 8.7099 0.00000 343 8.7411 0.00000 344 8.8464 0.00000 345 8.8527 0.00000 346 8.8579 0.00000 347 8.8612 0.00000 348 8.9036 0.00000 349 8.9374 0.00000 350 9.0147 0.00000 351 9.0169 0.00000 352 9.0328 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2129 2.00000 2 -28.2129 2.00000 3 -27.8547 2.00000 4 -27.8547 2.00000 5 -27.7704 2.00000 6 -27.7704 2.00000 7 -27.7642 2.00000 8 -27.7641 2.00000 9 -23.5659 2.00000 10 -23.5571 2.00000 11 -23.5010 2.00000 12 -23.4980 2.00000 13 -23.2552 2.00000 14 -23.2497 2.00000 15 -23.1951 2.00000 16 -23.1907 2.00000 17 -20.0763 2.00000 18 -20.0394 2.00000 19 -20.0220 2.00000 20 -19.9664 2.00000 21 -19.9225 2.00000 22 -19.9111 2.00000 23 -19.8783 2.00000 24 -19.8771 2.00000 25 -19.8186 2.00000 26 -19.8123 2.00000 27 -19.7854 2.00000 28 -19.7830 2.00000 29 -19.6956 2.00000 30 -19.6901 2.00000 31 -19.6869 2.00000 32 -19.6869 2.00000 33 -19.6677 2.00000 34 -19.6399 2.00000 35 -19.6345 2.00000 36 -19.6305 2.00000 37 -19.4115 2.00000 38 -19.3771 2.00000 39 -19.3710 2.00000 40 -19.3592 2.00000 41 -19.3274 2.00000 42 -19.3265 2.00000 43 -19.3023 2.00000 44 -19.2990 2.00000 45 -19.2798 2.00000 46 -19.2712 2.00000 47 -19.2285 2.00000 48 -19.2169 2.00000 49 -19.2016 2.00000 50 -19.1597 2.00000 51 -19.0937 2.00000 52 -19.0798 2.00000 53 -19.0736 2.00000 54 -19.0626 2.00000 55 -19.0144 2.00000 56 -19.0139 2.00000 57 -19.0102 2.00000 58 -18.9971 2.00000 59 -18.9663 2.00000 60 -18.9417 2.00000 61 -18.9086 2.00000 62 -18.8802 2.00000 63 -13.5223 2.00000 64 -13.5218 2.00000 65 -12.9884 2.00000 66 -12.9834 2.00000 67 -12.8917 2.00000 68 -12.8909 2.00000 69 -12.8522 2.00000 70 -12.8476 2.00000 71 -11.7163 2.00000 72 -11.7157 2.00000 73 -11.7141 2.00000 74 -11.7125 2.00000 75 -11.6896 2.00000 76 -11.6891 2.00000 77 -11.3888 2.00000 78 -11.3839 2.00000 79 -11.3622 2.00000 80 -11.3596 2.00000 81 -11.3567 2.00000 82 -11.3535 2.00000 83 -11.3407 2.00000 84 -11.3392 2.00000 85 -11.3133 2.00000 86 -11.3108 2.00000 87 -11.2859 2.00000 88 -11.2812 2.00000 89 -11.2585 2.00000 90 -11.2562 2.00000 91 -11.2562 2.00000 92 -11.2542 2.00000 93 -11.2445 2.00000 94 -11.2419 2.00000 95 -9.5532 2.00000 96 -9.3666 2.00000 97 -9.3456 2.00000 98 -9.2718 2.00000 99 -9.1733 2.00000 100 -9.0731 2.00000 101 -9.0535 2.00000 102 -8.8967 2.00000 103 -8.0804 2.00000 104 -8.0484 2.00000 105 -7.9908 2.00000 106 -7.8520 2.00000 107 -7.8421 2.00000 108 -7.8131 2.00000 109 -7.7685 2.00000 110 -7.7417 2.00000 111 -7.7125 2.00000 112 -7.6448 2.00000 113 -7.6323 2.00000 114 -7.6008 2.00000 115 -7.5898 2.00000 116 -7.5547 2.00000 117 -7.5202 2.00000 118 -7.4899 2.00000 119 -7.4458 2.00000 120 -7.4329 2.00000 121 -7.4262 2.00000 122 -7.3136 2.00000 123 -7.3025 2.00000 124 -7.2217 2.00000 125 -7.1951 2.00000 126 -7.1019 2.00000 127 -7.0294 2.00000 128 -7.0080 2.00000 129 -6.8673 2.00000 130 -6.8584 2.00000 131 -6.8136 2.00000 132 -6.7760 2.00000 133 -6.7062 2.00000 134 -6.6996 2.00000 135 -6.6819 2.00000 136 -6.6429 2.00000 137 -6.5291 2.00000 138 -6.4899 2.00000 139 -6.4621 2.00000 140 -6.4267 2.00000 141 -6.4131 2.00000 142 -6.3010 2.00000 143 -6.2952 2.00000 144 -6.2684 2.00000 145 -6.0891 2.00000 146 -6.0764 2.00000 147 -5.8937 2.00000 148 -5.8565 2.00000 149 -5.5011 2.00000 150 -5.4315 2.00000 151 -5.3079 2.00000 152 -5.2865 2.00000 153 -5.1179 2.00000 154 -5.0467 2.00000 155 -4.9988 2.00000 156 -4.9810 2.00000 157 -4.9488 2.00000 158 -4.8037 2.00000 159 -4.7015 2.00000 160 -4.6638 2.00000 161 -4.6487 2.00000 162 -4.6139 2.00000 163 -4.5898 2.00000 164 -4.5033 2.00000 165 -4.4655 2.00000 166 -4.4321 2.00000 167 -4.3929 2.00000 168 -4.3646 2.00000 169 -3.9251 2.00000 170 -3.9122 2.00000 171 -3.8649 2.00000 172 -3.7618 2.00000 173 -3.7286 2.00000 174 -3.7071 2.00000 175 -3.6235 2.00000 176 -3.6028 2.00000 177 -3.5340 2.00000 178 -3.4685 2.00000 179 -3.4654 2.00000 180 -3.4498 2.00000 181 -3.4414 2.00000 182 -3.3758 2.00000 183 -3.3490 2.00000 184 -3.3448 2.00000 185 -3.3170 2.00000 186 -3.3119 2.00000 187 -3.2732 2.00000 188 -3.2636 2.00000 189 -3.2587 2.00000 190 -3.2179 2.00000 191 -3.2009 2.00000 192 -3.1853 2.00000 193 -3.1488 2.00000 194 -3.0925 2.00000 195 -3.0780 2.00000 196 -3.0402 2.00000 197 -3.0153 2.00000 198 -3.0050 2.00000 199 -2.9461 2.00000 200 -2.9129 2.00000 201 -2.8761 2.00000 202 -2.7987 2.00000 203 -2.7807 2.00000 204 -2.7686 2.00000 205 -2.7552 2.00000 206 -2.7498 2.00000 207 -2.6799 2.00000 208 -2.6686 2.00000 209 -2.5428 2.00000 210 -2.5290 2.00000 211 -2.4339 2.00000 212 -2.3909 2.00000 213 -2.3810 2.00000 214 -2.3609 2.00000 215 -2.3316 2.00000 216 -2.3235 2.00000 217 -2.2860 2.00000 218 -2.1630 2.00000 219 -2.1500 2.00000 220 -2.1250 2.00000 221 -2.0896 2.00000 222 -2.0788 2.00000 223 -2.0219 2.00000 224 -1.9390 2.00000 225 -1.9115 2.00000 226 -1.9115 2.00000 227 -1.9099 2.00000 228 -1.9076 2.00000 229 -1.6670 2.00000 230 -1.6530 2.00000 231 -1.6516 2.00000 232 -1.6459 2.00000 233 -1.6367 2.00000 234 -1.6124 2.00000 235 -1.5616 2.00000 236 -1.5475 2.00000 237 -1.4551 2.00000 238 -1.4335 2.00000 239 -1.4090 2.00000 240 -1.3512 2.00000 241 -1.3300 2.00000 242 -1.3025 2.00000 243 -1.3012 2.00000 244 -1.2832 2.00000 245 -1.2641 2.00000 246 -1.2391 2.00000 247 -1.2123 2.00000 248 -1.2026 2.00000 249 -1.1811 2.00000 250 -1.1515 2.00000 251 -1.1344 2.00000 252 -1.1087 2.00000 253 -1.1020 2.00000 254 -1.0859 2.00000 255 -1.0779 2.00000 256 -1.0622 2.00000 257 -1.0491 2.00000 258 -1.0417 2.00000 259 -1.0409 2.00000 260 -1.0047 2.00000 261 -1.0005 2.00000 262 -0.9962 2.00000 263 -0.9701 2.00000 264 -0.9644 2.00000 265 -0.9619 2.00000 266 -0.9548 2.00000 267 -0.9098 2.00000 268 -0.9010 2.00000 269 -0.8968 2.00000 270 -0.8554 2.00000 271 -0.8376 2.00000 272 -0.8110 2.00000 273 -0.8006 2.00000 274 -0.7969 2.00000 275 -0.7296 2.00000 276 -0.7061 2.00000 277 -0.6978 2.00000 278 -0.6933 2.00000 279 -0.5047 2.00000 280 -0.4823 2.00000 281 5.0460 0.00000 282 5.2566 0.00000 283 6.0145 0.00000 284 6.0330 0.00000 285 6.1296 0.00000 286 6.2438 0.00000 287 6.3991 0.00000 288 6.5886 0.00000 289 6.5918 0.00000 290 6.6558 0.00000 291 6.8531 0.00000 292 6.8594 0.00000 293 6.9023 0.00000 294 6.9872 0.00000 295 7.1050 0.00000 296 7.1502 0.00000 297 7.1840 0.00000 298 7.2073 0.00000 299 7.2278 0.00000 300 7.4014 0.00000 301 7.4255 0.00000 302 7.4652 0.00000 303 7.5260 0.00000 304 7.5762 0.00000 305 7.6217 0.00000 306 7.6428 0.00000 307 7.6844 0.00000 308 7.7138 0.00000 309 7.7793 0.00000 310 7.8489 0.00000 311 7.8512 0.00000 312 7.8840 0.00000 313 7.8868 0.00000 314 7.8950 0.00000 315 7.9318 0.00000 316 7.9780 0.00000 317 8.0275 0.00000 318 8.0782 0.00000 319 8.0807 0.00000 320 8.1144 0.00000 321 8.1820 0.00000 322 8.1876 0.00000 323 8.2228 0.00000 324 8.2349 0.00000 325 8.3120 0.00000 326 8.3317 0.00000 327 8.3532 0.00000 328 8.3930 0.00000 329 8.3972 0.00000 330 8.4188 0.00000 331 8.4197 0.00000 332 8.5382 0.00000 333 8.5757 0.00000 334 8.5801 0.00000 335 8.5961 0.00000 336 8.6264 0.00000 337 8.6309 0.00000 338 8.6919 0.00000 339 8.6932 0.00000 340 8.7096 0.00000 341 8.7250 0.00000 342 8.7611 0.00000 343 8.7803 0.00000 344 8.7961 0.00000 345 8.8929 0.00000 346 8.9026 0.00000 347 8.9229 0.00000 348 8.9237 0.00000 349 8.9563 0.00000 350 8.9591 0.00000 351 9.0376 0.00000 352 9.0388 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2129 2.00000 2 -28.2129 2.00000 3 -27.8547 2.00000 4 -27.8547 2.00000 5 -27.7704 2.00000 6 -27.7704 2.00000 7 -27.7641 2.00000 8 -27.7641 2.00000 9 -23.5652 2.00000 10 -23.5579 2.00000 11 -23.5017 2.00000 12 -23.4972 2.00000 13 -23.2557 2.00000 14 -23.2492 2.00000 15 -23.1947 2.00000 16 -23.1911 2.00000 17 -20.0760 2.00000 18 -20.0393 2.00000 19 -20.0223 2.00000 20 -19.9670 2.00000 21 -19.9206 2.00000 22 -19.9095 2.00000 23 -19.8796 2.00000 24 -19.8794 2.00000 25 -19.8157 2.00000 26 -19.8125 2.00000 27 -19.7857 2.00000 28 -19.7854 2.00000 29 -19.6952 2.00000 30 -19.6928 2.00000 31 -19.6889 2.00000 32 -19.6829 2.00000 33 -19.6661 2.00000 34 -19.6417 2.00000 35 -19.6373 2.00000 36 -19.6267 2.00000 37 -19.4090 2.00000 38 -19.3792 2.00000 39 -19.3709 2.00000 40 -19.3606 2.00000 41 -19.3315 2.00000 42 -19.3227 2.00000 43 -19.3010 2.00000 44 -19.3004 2.00000 45 -19.2795 2.00000 46 -19.2707 2.00000 47 -19.2345 2.00000 48 -19.2125 2.00000 49 -19.1941 2.00000 50 -19.1651 2.00000 51 -19.0944 2.00000 52 -19.0794 2.00000 53 -19.0742 2.00000 54 -19.0619 2.00000 55 -19.0154 2.00000 56 -19.0131 2.00000 57 -19.0107 2.00000 58 -18.9962 2.00000 59 -18.9664 2.00000 60 -18.9415 2.00000 61 -18.9084 2.00000 62 -18.8805 2.00000 63 -13.5221 2.00000 64 -13.5219 2.00000 65 -12.9862 2.00000 66 -12.9858 2.00000 67 -12.8915 2.00000 68 -12.8911 2.00000 69 -12.8498 2.00000 70 -12.8496 2.00000 71 -11.7163 2.00000 72 -11.7160 2.00000 73 -11.7135 2.00000 74 -11.7129 2.00000 75 -11.6894 2.00000 76 -11.6892 2.00000 77 -11.3868 2.00000 78 -11.3867 2.00000 79 -11.3625 2.00000 80 -11.3622 2.00000 81 -11.3522 2.00000 82 -11.3521 2.00000 83 -11.3418 2.00000 84 -11.3413 2.00000 85 -11.3119 2.00000 86 -11.3119 2.00000 87 -11.2835 2.00000 88 -11.2834 2.00000 89 -11.2575 2.00000 90 -11.2572 2.00000 91 -11.2555 2.00000 92 -11.2553 2.00000 93 -11.2431 2.00000 94 -11.2430 2.00000 95 -9.5530 2.00000 96 -9.3662 2.00000 97 -9.3449 2.00000 98 -9.2647 2.00000 99 -9.1750 2.00000 100 -9.0817 2.00000 101 -9.0562 2.00000 102 -8.8917 2.00000 103 -8.0803 2.00000 104 -8.0464 2.00000 105 -7.9931 2.00000 106 -7.8589 2.00000 107 -7.8473 2.00000 108 -7.7900 2.00000 109 -7.7688 2.00000 110 -7.7394 2.00000 111 -7.7124 2.00000 112 -7.6953 2.00000 113 -7.6402 2.00000 114 -7.5781 2.00000 115 -7.5616 2.00000 116 -7.5361 2.00000 117 -7.5158 2.00000 118 -7.5132 2.00000 119 -7.4487 2.00000 120 -7.4273 2.00000 121 -7.4128 2.00000 122 -7.3159 2.00000 123 -7.3153 2.00000 124 -7.2221 2.00000 125 -7.2075 2.00000 126 -7.0932 2.00000 127 -7.0265 2.00000 128 -7.0054 2.00000 129 -6.8824 2.00000 130 -6.8535 2.00000 131 -6.8126 2.00000 132 -6.7872 2.00000 133 -6.7077 2.00000 134 -6.6804 2.00000 135 -6.6801 2.00000 136 -6.6698 2.00000 137 -6.5158 2.00000 138 -6.4673 2.00000 139 -6.4529 2.00000 140 -6.4496 2.00000 141 -6.4096 2.00000 142 -6.2955 2.00000 143 -6.2900 2.00000 144 -6.2862 2.00000 145 -6.0877 2.00000 146 -6.0758 2.00000 147 -5.8842 2.00000 148 -5.8672 2.00000 149 -5.4777 2.00000 150 -5.4408 2.00000 151 -5.3125 2.00000 152 -5.3057 2.00000 153 -5.0818 2.00000 154 -5.0766 2.00000 155 -5.0162 2.00000 156 -4.9816 2.00000 157 -4.8792 2.00000 158 -4.8644 2.00000 159 -4.6719 2.00000 160 -4.6554 2.00000 161 -4.6471 2.00000 162 -4.6281 2.00000 163 -4.5600 2.00000 164 -4.5511 2.00000 165 -4.4664 2.00000 166 -4.4374 2.00000 167 -4.3970 2.00000 168 -4.3608 2.00000 169 -3.9287 2.00000 170 -3.9199 2.00000 171 -3.8542 2.00000 172 -3.7448 2.00000 173 -3.7287 2.00000 174 -3.7164 2.00000 175 -3.6308 2.00000 176 -3.5909 2.00000 177 -3.5181 2.00000 178 -3.4776 2.00000 179 -3.4694 2.00000 180 -3.4605 2.00000 181 -3.4549 2.00000 182 -3.3665 2.00000 183 -3.3510 2.00000 184 -3.3463 2.00000 185 -3.3248 2.00000 186 -3.2926 2.00000 187 -3.2909 2.00000 188 -3.2591 2.00000 189 -3.2376 2.00000 190 -3.2160 2.00000 191 -3.2014 2.00000 192 -3.1765 2.00000 193 -3.1609 2.00000 194 -3.0698 2.00000 195 -3.0673 2.00000 196 -3.0589 2.00000 197 -3.0036 2.00000 198 -2.9920 2.00000 199 -2.9237 2.00000 200 -2.9184 2.00000 201 -2.8705 2.00000 202 -2.8679 2.00000 203 -2.7880 2.00000 204 -2.7745 2.00000 205 -2.7523 2.00000 206 -2.7284 2.00000 207 -2.6851 2.00000 208 -2.6763 2.00000 209 -2.5374 2.00000 210 -2.5075 2.00000 211 -2.4277 2.00000 212 -2.3991 2.00000 213 -2.3731 2.00000 214 -2.3661 2.00000 215 -2.3350 2.00000 216 -2.3114 2.00000 217 -2.2957 2.00000 218 -2.1775 2.00000 219 -2.1720 2.00000 220 -2.0985 2.00000 221 -2.0843 2.00000 222 -2.0810 2.00000 223 -2.0284 2.00000 224 -1.9360 2.00000 225 -1.9277 2.00000 226 -1.9213 2.00000 227 -1.9155 2.00000 228 -1.8984 2.00000 229 -1.6735 2.00000 230 -1.6504 2.00000 231 -1.6436 2.00000 232 -1.6431 2.00000 233 -1.6282 2.00000 234 -1.6082 2.00000 235 -1.5677 2.00000 236 -1.5337 2.00000 237 -1.4656 2.00000 238 -1.4312 2.00000 239 -1.4096 2.00000 240 -1.3515 2.00000 241 -1.3324 2.00000 242 -1.3097 2.00000 243 -1.2976 2.00000 244 -1.2816 2.00000 245 -1.2552 2.00000 246 -1.2455 2.00000 247 -1.2341 2.00000 248 -1.1868 2.00000 249 -1.1715 2.00000 250 -1.1494 2.00000 251 -1.1364 2.00000 252 -1.1301 2.00000 253 -1.1137 2.00000 254 -1.1029 2.00000 255 -1.0932 2.00000 256 -1.0548 2.00000 257 -1.0437 2.00000 258 -1.0184 2.00000 259 -1.0089 2.00000 260 -1.0053 2.00000 261 -0.9795 2.00000 262 -0.9754 2.00000 263 -0.9665 2.00000 264 -0.9634 2.00000 265 -0.9568 2.00000 266 -0.9429 2.00000 267 -0.9422 2.00000 268 -0.9218 2.00000 269 -0.8817 2.00000 270 -0.8650 2.00000 271 -0.8363 2.00000 272 -0.8308 2.00000 273 -0.8025 2.00000 274 -0.7948 2.00000 275 -0.7574 2.00000 276 -0.7177 2.00000 277 -0.6993 2.00000 278 -0.6449 2.00000 279 -0.5059 2.00000 280 -0.4971 2.00000 281 5.2207 0.00000 282 5.5055 0.00000 283 5.5824 0.00000 284 5.6637 0.00000 285 6.1916 0.00000 286 6.2477 0.00000 287 6.4192 0.00000 288 6.5703 0.00000 289 6.5783 0.00000 290 6.7093 0.00000 291 6.8916 0.00000 292 6.9053 0.00000 293 7.0160 0.00000 294 7.1312 0.00000 295 7.1533 0.00000 296 7.1704 0.00000 297 7.2081 0.00000 298 7.2887 0.00000 299 7.3289 0.00000 300 7.3451 0.00000 301 7.4296 0.00000 302 7.4632 0.00000 303 7.4689 0.00000 304 7.6225 0.00000 305 7.6308 0.00000 306 7.6383 0.00000 307 7.7039 0.00000 308 7.7203 0.00000 309 7.7291 0.00000 310 7.7598 0.00000 311 7.8361 0.00000 312 7.8681 0.00000 313 7.8715 0.00000 314 7.9142 0.00000 315 7.9504 0.00000 316 7.9870 0.00000 317 8.0123 0.00000 318 8.0157 0.00000 319 8.0724 0.00000 320 8.1026 0.00000 321 8.1469 0.00000 322 8.1985 0.00000 323 8.2419 0.00000 324 8.2436 0.00000 325 8.2779 0.00000 326 8.3053 0.00000 327 8.3361 0.00000 328 8.3424 0.00000 329 8.3890 0.00000 330 8.4159 0.00000 331 8.4489 0.00000 332 8.4632 0.00000 333 8.4697 0.00000 334 8.5480 0.00000 335 8.5823 0.00000 336 8.6102 0.00000 337 8.6336 0.00000 338 8.6567 0.00000 339 8.6651 0.00000 340 8.7257 0.00000 341 8.7466 0.00000 342 8.7968 0.00000 343 8.8410 0.00000 344 8.8715 0.00000 345 8.8905 0.00000 346 8.9140 0.00000 347 8.9597 0.00000 348 8.9659 0.00000 349 8.9741 0.00000 350 9.0104 0.00000 351 9.0304 0.00000 352 9.0637 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2129 2.00000 2 -28.2129 2.00000 3 -27.8547 2.00000 4 -27.8547 2.00000 5 -27.7704 2.00000 6 -27.7704 2.00000 7 -27.7642 2.00000 8 -27.7641 2.00000 9 -23.5644 2.00000 10 -23.5586 2.00000 11 -23.5025 2.00000 12 -23.4964 2.00000 13 -23.2561 2.00000 14 -23.2488 2.00000 15 -23.1942 2.00000 16 -23.1916 2.00000 17 -20.0763 2.00000 18 -20.0395 2.00000 19 -20.0219 2.00000 20 -19.9655 2.00000 21 -19.9190 2.00000 22 -19.9108 2.00000 23 -19.8842 2.00000 24 -19.8779 2.00000 25 -19.8128 2.00000 26 -19.8122 2.00000 27 -19.7869 2.00000 28 -19.7861 2.00000 29 -19.6937 2.00000 30 -19.6934 2.00000 31 -19.6928 2.00000 32 -19.6795 2.00000 33 -19.6653 2.00000 34 -19.6451 2.00000 35 -19.6377 2.00000 36 -19.6241 2.00000 37 -19.4061 2.00000 38 -19.3808 2.00000 39 -19.3710 2.00000 40 -19.3619 2.00000 41 -19.3361 2.00000 42 -19.3194 2.00000 43 -19.3025 2.00000 44 -19.2980 2.00000 45 -19.2794 2.00000 46 -19.2705 2.00000 47 -19.2400 2.00000 48 -19.2045 2.00000 49 -19.1913 2.00000 50 -19.1691 2.00000 51 -19.0947 2.00000 52 -19.0796 2.00000 53 -19.0747 2.00000 54 -19.0619 2.00000 55 -19.0163 2.00000 56 -19.0120 2.00000 57 -19.0114 2.00000 58 -18.9954 2.00000 59 -18.9665 2.00000 60 -18.9413 2.00000 61 -18.9083 2.00000 62 -18.8808 2.00000 63 -13.5225 2.00000 64 -13.5215 2.00000 65 -12.9881 2.00000 66 -12.9838 2.00000 67 -12.8921 2.00000 68 -12.8903 2.00000 69 -12.8522 2.00000 70 -12.8473 2.00000 71 -11.7163 2.00000 72 -11.7160 2.00000 73 -11.7147 2.00000 74 -11.7118 2.00000 75 -11.6895 2.00000 76 -11.6892 2.00000 77 -11.3887 2.00000 78 -11.3841 2.00000 79 -11.3619 2.00000 80 -11.3600 2.00000 81 -11.3574 2.00000 82 -11.3529 2.00000 83 -11.3416 2.00000 84 -11.3386 2.00000 85 -11.3130 2.00000 86 -11.3116 2.00000 87 -11.2862 2.00000 88 -11.2809 2.00000 89 -11.2587 2.00000 90 -11.2568 2.00000 91 -11.2558 2.00000 92 -11.2539 2.00000 93 -11.2445 2.00000 94 -11.2418 2.00000 95 -9.5525 2.00000 96 -9.3657 2.00000 97 -9.3439 2.00000 98 -9.2569 2.00000 99 -9.1790 2.00000 100 -9.0851 2.00000 101 -9.0629 2.00000 102 -8.8868 2.00000 103 -8.0814 2.00000 104 -8.0451 2.00000 105 -7.9941 2.00000 106 -7.8701 2.00000 107 -7.8356 2.00000 108 -7.7888 2.00000 109 -7.7694 2.00000 110 -7.7484 2.00000 111 -7.7316 2.00000 112 -7.6471 2.00000 113 -7.6421 2.00000 114 -7.5973 2.00000 115 -7.5779 2.00000 116 -7.5411 2.00000 117 -7.5090 2.00000 118 -7.4747 2.00000 119 -7.4472 2.00000 120 -7.4327 2.00000 121 -7.4142 2.00000 122 -7.3404 2.00000 123 -7.3103 2.00000 124 -7.2406 2.00000 125 -7.1920 2.00000 126 -7.0839 2.00000 127 -7.0241 2.00000 128 -6.9928 2.00000 129 -6.8906 2.00000 130 -6.8756 2.00000 131 -6.8056 2.00000 132 -6.7478 2.00000 133 -6.7426 2.00000 134 -6.7412 2.00000 135 -6.6652 2.00000 136 -6.6372 2.00000 137 -6.4963 2.00000 138 -6.4653 2.00000 139 -6.4569 2.00000 140 -6.4501 2.00000 141 -6.4084 2.00000 142 -6.3129 2.00000 143 -6.2946 2.00000 144 -6.2685 2.00000 145 -6.1010 2.00000 146 -6.0591 2.00000 147 -5.8793 2.00000 148 -5.8775 2.00000 149 -5.4921 2.00000 150 -5.3841 2.00000 151 -5.3501 2.00000 152 -5.3027 2.00000 153 -5.1003 2.00000 154 -5.0658 2.00000 155 -5.0202 2.00000 156 -4.9733 2.00000 157 -4.9390 2.00000 158 -4.7974 2.00000 159 -4.6739 2.00000 160 -4.6484 2.00000 161 -4.6433 2.00000 162 -4.6348 2.00000 163 -4.5946 2.00000 164 -4.5382 2.00000 165 -4.4602 2.00000 166 -4.4455 2.00000 167 -4.3919 2.00000 168 -4.3671 2.00000 169 -3.9288 2.00000 170 -3.9122 2.00000 171 -3.8696 2.00000 172 -3.7495 2.00000 173 -3.7388 2.00000 174 -3.6886 2.00000 175 -3.6162 2.00000 176 -3.5784 2.00000 177 -3.5033 2.00000 178 -3.5017 2.00000 179 -3.4818 2.00000 180 -3.4645 2.00000 181 -3.4367 2.00000 182 -3.3988 2.00000 183 -3.3617 2.00000 184 -3.3321 2.00000 185 -3.2880 2.00000 186 -3.2864 2.00000 187 -3.2856 2.00000 188 -3.2550 2.00000 189 -3.2384 2.00000 190 -3.2176 2.00000 191 -3.2142 2.00000 192 -3.1730 2.00000 193 -3.1617 2.00000 194 -3.0918 2.00000 195 -3.0862 2.00000 196 -3.0690 2.00000 197 -2.9999 2.00000 198 -2.9680 2.00000 199 -2.9361 2.00000 200 -2.9036 2.00000 201 -2.8643 2.00000 202 -2.8576 2.00000 203 -2.7988 2.00000 204 -2.7758 2.00000 205 -2.7553 2.00000 206 -2.7110 2.00000 207 -2.6810 2.00000 208 -2.6698 2.00000 209 -2.5732 2.00000 210 -2.4913 2.00000 211 -2.4173 2.00000 212 -2.4102 2.00000 213 -2.3766 2.00000 214 -2.3455 2.00000 215 -2.3438 2.00000 216 -2.3143 2.00000 217 -2.2953 2.00000 218 -2.1864 2.00000 219 -2.1441 2.00000 220 -2.1141 2.00000 221 -2.0929 2.00000 222 -2.0889 2.00000 223 -2.0308 2.00000 224 -1.9531 2.00000 225 -1.9214 2.00000 226 -1.9194 2.00000 227 -1.9116 2.00000 228 -1.9092 2.00000 229 -1.6704 2.00000 230 -1.6570 2.00000 231 -1.6404 2.00000 232 -1.6378 2.00000 233 -1.6160 2.00000 234 -1.6094 2.00000 235 -1.5588 2.00000 236 -1.5325 2.00000 237 -1.4535 2.00000 238 -1.4373 2.00000 239 -1.4048 2.00000 240 -1.3849 2.00000 241 -1.3298 2.00000 242 -1.3155 2.00000 243 -1.3076 2.00000 244 -1.2962 2.00000 245 -1.2811 2.00000 246 -1.2557 2.00000 247 -1.1981 2.00000 248 -1.1949 2.00000 249 -1.1529 2.00000 250 -1.1459 2.00000 251 -1.1376 2.00000 252 -1.1290 2.00000 253 -1.0976 2.00000 254 -1.0647 2.00000 255 -1.0620 2.00000 256 -1.0515 2.00000 257 -1.0454 2.00000 258 -1.0436 2.00000 259 -1.0376 2.00000 260 -1.0171 2.00000 261 -0.9905 2.00000 262 -0.9800 2.00000 263 -0.9729 2.00000 264 -0.9639 2.00000 265 -0.9568 2.00000 266 -0.9385 2.00000 267 -0.9199 2.00000 268 -0.8982 2.00000 269 -0.8832 2.00000 270 -0.8638 2.00000 271 -0.8523 2.00000 272 -0.8295 2.00000 273 -0.8035 2.00000 274 -0.7927 2.00000 275 -0.7712 2.00000 276 -0.7275 2.00000 277 -0.6934 2.00000 278 -0.6505 2.00000 279 -0.4966 2.00000 280 -0.4960 2.00000 281 5.3122 0.00000 282 5.5192 0.00000 283 5.7392 0.00000 284 5.7750 0.00000 285 5.8541 0.00000 286 5.9941 0.00000 287 6.1794 0.00000 288 6.4890 0.00000 289 6.7942 0.00000 290 6.8156 0.00000 291 6.9610 0.00000 292 7.0521 0.00000 293 7.0701 0.00000 294 7.1490 0.00000 295 7.1574 0.00000 296 7.1997 0.00000 297 7.2165 0.00000 298 7.2648 0.00000 299 7.2973 0.00000 300 7.3941 0.00000 301 7.4355 0.00000 302 7.5248 0.00000 303 7.5856 0.00000 304 7.5944 0.00000 305 7.6019 0.00000 306 7.6751 0.00000 307 7.6989 0.00000 308 7.7206 0.00000 309 7.7279 0.00000 310 7.8163 0.00000 311 7.8357 0.00000 312 7.8435 0.00000 313 7.8553 0.00000 314 7.9277 0.00000 315 7.9373 0.00000 316 7.9619 0.00000 317 8.0074 0.00000 318 8.0373 0.00000 319 8.0541 0.00000 320 8.0823 0.00000 321 8.1102 0.00000 322 8.1460 0.00000 323 8.1814 0.00000 324 8.2230 0.00000 325 8.2353 0.00000 326 8.2750 0.00000 327 8.2801 0.00000 328 8.3523 0.00000 329 8.3940 0.00000 330 8.4323 0.00000 331 8.4366 0.00000 332 8.4646 0.00000 333 8.5141 0.00000 334 8.5685 0.00000 335 8.5691 0.00000 336 8.6161 0.00000 337 8.6514 0.00000 338 8.6617 0.00000 339 8.6786 0.00000 340 8.6967 0.00000 341 8.7285 0.00000 342 8.7412 0.00000 343 8.7623 0.00000 344 8.8594 0.00000 345 8.8604 0.00000 346 8.9582 0.00000 347 8.9750 0.00000 348 8.9883 0.00000 349 9.0346 0.00000 350 9.0470 0.00000 351 9.0728 0.00000 352 9.0774 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 -14.711 0.099 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.099 -2.126 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.786 0.000 -0.000 -16.538 0.000 -0.000 -0.001 -0.001 0.000 -16.788 0.000 0.000 -16.541 0.000 -0.001 -0.001 -0.000 0.000 -16.787 -0.000 0.000 -16.539 0.000 0.000 -16.538 0.000 -0.000 -16.287 0.000 -0.000 -0.001 -0.001 0.000 -16.541 0.000 0.000 -16.289 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.288 -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 -0.001 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 -0.023 0.000 0.013 0.023 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.071 0.015 -0.000 -0.062 -0.003 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.226 0.000 0.000 -1.223 -0.000 -0.000 0.032 0.006 0.000 0.000 0.000 -0.013 0.071 0.000 3.073 -0.039 -0.000 -1.100 0.040 0.000 -0.000 0.030 -0.013 -0.005 -0.023 0.015 0.000 -0.039 3.223 -0.000 0.040 -1.230 0.000 0.000 -0.018 -0.010 -0.008 0.000 -0.000 -1.223 -0.000 -0.000 1.231 0.000 0.000 -0.025 -0.005 -0.000 -0.000 -0.000 0.013 -0.062 -0.000 -1.100 0.040 0.000 1.136 -0.041 -0.000 0.000 -0.024 0.014 0.005 0.023 -0.003 -0.000 0.040 -1.230 0.000 -0.041 1.248 -0.000 -0.000 0.014 0.009 0.009 -0.000 -0.000 0.032 0.000 0.000 -0.025 -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 0.007 0.000 -0.000 -0.000 0.001 -0.000 0.000 0.030 -0.018 -0.000 -0.024 0.014 -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 -0.008 -0.000 0.005 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: 2926346 Edisp (eV): -12.38285 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.68395 1133.68395 1133.68395 Ewald -5191.29203 -8253.31467 -7152.27035 -0.00006 0.00007 390.86114 Hartree 6013.04153 3961.08654 4409.03153 0.00002 -0.00001 272.64402 E(xc) -2508.76429 -2513.58709 -2509.83409 0.00004 0.00000 1.14003 Local -9080.99585 -4191.01446 -5520.55762 0.00054 -0.00002 -646.58445 n-local -683.97342 -693.77165 -683.79221 0.00437 -0.00324 -2.33539 augment 156.73576 170.79620 155.74372 -0.00036 0.00006 -0.35359 Kinetic 10175.02918 10401.34560 10182.35229 0.06631 -0.00089 -15.96041 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99628 -14.98926 -13.65745 -0.00000 0.00000 0.44576 ------------------------------------------------------------------------------------- Total -0.53147 0.23515 0.69977 -0.00000 0.00000 -0.14289 in kB -0.55906 0.24736 0.73609 -0.00000 0.00000 -0.15031 external pressure = 0.14 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.12 direct lattice vectors reciprocal lattice vectors 19.899980619 -0.000000000 -0.217464237 0.050304458 -0.062359995 0.004863943 9.949990310 8.017960877 -0.108732113 -0.000000000 0.124719990 -0.000000000 -0.923969532 0.000000000 9.555990010 0.001144771 -0.000000000 0.104757093 length of vectors 19.901168793 12.778960304 9.600555441 0.080268084 0.124719990 0.104763348 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.494E-05 0.541E+02 0.126E+03 -.219E-05 -.545E+02 0.521E+00 0.432E-12 0.373E+00 -.478E-03 -.171E-06 0.105E-02 0.127E+03 -.494E-05 -.541E+02 -.126E+03 0.219E-05 0.545E+02 -.521E+00 -.432E-12 -.373E+00 0.478E-03 0.171E-06 -.105E-02 -.140E+03 -.435E-06 0.621E+02 0.139E+03 0.223E-05 -.623E+02 0.586E+00 0.239E-12 0.206E+00 0.333E-04 0.848E-07 0.155E-02 0.140E+03 0.435E-06 -.621E+02 -.139E+03 -.223E-05 0.623E+02 -.586E+00 -.239E-12 -.206E+00 -.333E-04 -.848E-07 -.155E-02 -.349E+02 -.746E+02 -.641E+02 0.343E+02 0.740E+02 0.646E+02 0.525E+00 0.538E+00 -.397E+00 -.430E-04 -.293E-03 -.170E-02 0.349E+02 -.746E+02 0.641E+02 -.343E+02 0.740E+02 -.646E+02 -.525E+00 0.538E+00 0.397E+00 0.431E-04 -.293E-03 0.170E-02 0.349E+02 0.746E+02 0.641E+02 -.343E+02 -.740E+02 -.646E+02 -.525E+00 -.538E+00 0.397E+00 0.430E-04 0.293E-03 0.170E-02 -.349E+02 0.746E+02 -.641E+02 0.343E+02 -.740E+02 0.646E+02 0.525E+00 -.538E+00 -.397E+00 -.431E-04 0.293E-03 -.170E-02 -.888E-11 -.124E-12 -.730E-12 0.350E-11 0.319E-11 -.216E-11 0.323E-26 0.386E-28 -.103E-24 0.402E-12 0.334E-13 0.160E-11 -.901E-13 0.336E-13 0.971E-14 0.116E-12 0.148E-12 0.152E-12 0.355E-25 0.146E-24 -.517E-25 0.465E-12 0.479E-12 0.146E-12 0.112E-14 0.604E-14 -.200E-13 -.450E-12 -.378E-12 -.817E-13 0.155E-24 -.101E-24 0.207E-24 -.112E-11 -.835E-12 0.141E-11 0.265E-11 0.955E-12 -.198E-11 0.255E-11 0.128E-11 -.908E-13 -.103E-24 0.902E-25 0.207E-24 -.625E-12 0.703E-12 0.551E-12 -.619E+00 0.516E+00 0.187E+01 0.629E+00 -.340E+00 -.219E+01 -.146E-01 -.179E+00 0.336E+00 -.309E-03 -.578E-03 0.780E-03 0.619E+00 0.516E+00 -.187E+01 -.629E+00 -.340E+00 0.219E+01 0.146E-01 -.179E+00 -.336E+00 0.309E-03 -.578E-03 -.780E-03 0.619E+00 -.516E+00 -.187E+01 -.629E+00 0.340E+00 0.219E+01 0.146E-01 0.179E+00 -.336E+00 0.309E-03 0.578E-03 -.780E-03 -.619E+00 -.516E+00 0.187E+01 0.629E+00 0.340E+00 -.219E+01 -.146E-01 0.179E+00 0.336E+00 -.309E-03 0.578E-03 0.780E-03 -.548E+02 0.341E+01 -.629E+01 0.538E+02 -.543E+01 0.681E+01 0.104E+01 0.204E+01 -.547E+00 0.244E-03 -.780E-03 0.238E-03 0.548E+02 0.341E+01 0.629E+01 -.538E+02 -.543E+01 -.681E+01 -.104E+01 0.204E+01 0.547E+00 -.244E-03 -.780E-03 -.238E-03 0.548E+02 -.341E+01 0.629E+01 -.538E+02 0.543E+01 -.681E+01 -.104E+01 -.204E+01 0.547E+00 -.244E-03 0.780E-03 -.238E-03 -.548E+02 -.341E+01 -.629E+01 0.538E+02 0.543E+01 0.681E+01 0.104E+01 -.204E+01 -.547E+00 0.244E-03 0.780E-03 0.238E-03 0.529E+02 -.418E+01 0.111E+02 -.553E+02 0.568E+01 -.110E+02 0.246E+01 -.151E+01 -.216E-01 0.115E-02 -.389E-03 0.119E-02 -.529E+02 -.418E+01 -.111E+02 0.553E+02 0.568E+01 0.110E+02 -.246E+01 -.151E+01 0.216E-01 -.115E-02 -.389E-03 -.119E-02 -.529E+02 0.418E+01 -.111E+02 0.553E+02 -.568E+01 0.110E+02 -.246E+01 0.151E+01 0.216E-01 -.115E-02 0.389E-03 -.119E-02 0.529E+02 0.418E+01 0.111E+02 -.553E+02 -.568E+01 -.110E+02 0.246E+01 0.151E+01 -.216E-01 0.115E-02 0.389E-03 0.119E-02 0.962E+01 -.181E-05 -.556E+02 -.999E+01 -.635E-06 0.558E+02 0.388E+00 -.262E-12 -.226E+00 -.193E-02 0.103E-06 0.457E-02 -.962E+01 0.181E-05 0.556E+02 0.999E+01 0.635E-06 -.558E+02 -.388E+00 0.262E-12 0.226E+00 0.193E-02 -.103E-06 -.457E-02 0.344E+02 -.115E-05 0.731E+02 -.350E+02 0.251E-05 -.736E+02 0.642E+00 0.528E-12 0.456E+00 -.387E-03 0.115E-06 0.329E-02 -.344E+02 0.115E-05 -.731E+02 0.350E+02 -.251E-05 0.736E+02 -.642E+00 -.528E-12 -.456E+00 0.387E-03 -.115E-06 -.329E-02 0.213E+02 -.819E+02 0.313E+02 -.215E+02 0.821E+02 -.318E+02 0.226E+00 -.144E+00 0.384E+00 -.822E-03 0.481E-03 0.567E-03 -.213E+02 -.819E+02 -.313E+02 0.215E+02 0.821E+02 0.318E+02 -.226E+00 -.144E+00 -.384E+00 0.822E-03 0.482E-03 -.567E-03 -.213E+02 0.819E+02 -.313E+02 0.215E+02 -.821E+02 0.318E+02 -.226E+00 0.144E+00 -.384E+00 0.822E-03 -.481E-03 -.567E-03 0.213E+02 0.819E+02 0.313E+02 -.215E+02 -.821E+02 -.318E+02 0.226E+00 0.144E+00 0.384E+00 -.822E-03 -.482E-03 0.567E-03 0.238E+02 -.227E+03 0.100E+03 -.338E+02 0.263E+03 -.120E+03 0.101E+02 -.353E+02 0.201E+02 -.206E-03 -.321E-02 -.116E-02 -.238E+02 -.227E+03 -.100E+03 0.338E+02 0.263E+03 0.120E+03 -.101E+02 -.353E+02 -.201E+02 0.206E-03 -.321E-02 0.116E-02 -.238E+02 0.227E+03 -.100E+03 0.338E+02 -.263E+03 0.120E+03 -.101E+02 0.353E+02 -.201E+02 0.206E-03 0.321E-02 0.116E-02 0.238E+02 0.227E+03 0.100E+03 -.338E+02 -.263E+03 -.120E+03 0.101E+02 0.353E+02 0.201E+02 -.206E-03 0.321E-02 -.116E-02 0.107E+02 0.234E+03 0.112E+03 -.195E+02 -.270E+03 -.134E+03 0.883E+01 0.361E+02 0.222E+02 -.205E-02 -.157E-02 0.284E-02 -.107E+02 0.234E+03 -.112E+03 0.195E+02 -.270E+03 0.134E+03 -.883E+01 0.361E+02 -.222E+02 0.205E-02 -.157E-02 -.284E-02 -.107E+02 -.234E+03 -.112E+03 0.195E+02 0.270E+03 0.134E+03 -.883E+01 -.361E+02 -.222E+02 0.205E-02 0.157E-02 -.284E-02 0.107E+02 -.234E+03 0.112E+03 -.195E+02 0.270E+03 -.134E+03 0.883E+01 -.361E+02 0.222E+02 -.205E-02 0.157E-02 0.284E-02 0.362E+02 0.138E+02 -.235E+03 -.505E+02 -.157E+02 0.276E+03 0.144E+02 0.194E+01 -.411E+02 0.178E-02 -.103E-02 -.150E-02 -.362E+02 0.138E+02 0.235E+03 0.505E+02 -.157E+02 -.276E+03 -.144E+02 0.194E+01 0.411E+02 -.178E-02 -.103E-02 0.150E-02 -.362E+02 -.138E+02 0.235E+03 0.505E+02 0.157E+02 -.276E+03 -.144E+02 -.194E+01 0.411E+02 -.178E-02 0.103E-02 0.150E-02 0.362E+02 -.138E+02 -.235E+03 -.505E+02 0.157E+02 0.276E+03 0.144E+02 -.194E+01 -.411E+02 0.178E-02 0.103E-02 -.150E-02 -.116E+02 -.203E+03 0.993E+02 0.316E+01 0.237E+03 -.116E+03 0.850E+01 -.340E+02 0.164E+02 -.786E-03 -.119E-02 0.160E-02 0.116E+02 -.203E+03 -.993E+02 -.316E+01 0.237E+03 0.116E+03 -.850E+01 -.340E+02 -.164E+02 0.787E-03 -.119E-02 -.160E-02 0.116E+02 0.203E+03 -.993E+02 -.316E+01 -.237E+03 0.116E+03 -.850E+01 0.340E+02 -.164E+02 0.786E-03 0.119E-02 -.160E-02 -.116E+02 0.203E+03 0.993E+02 0.316E+01 -.237E+03 -.116E+03 0.850E+01 0.340E+02 0.164E+02 -.787E-03 0.119E-02 0.160E-02 0.755E+01 0.195E+03 0.104E+03 -.180E+02 -.227E+03 -.120E+03 0.106E+02 0.321E+02 0.162E+02 0.531E-03 -.913E-03 0.495E-03 -.755E+01 0.195E+03 -.104E+03 0.180E+02 -.227E+03 0.120E+03 -.106E+02 0.321E+02 -.162E+02 -.531E-03 -.913E-03 -.495E-03 -.755E+01 -.195E+03 -.104E+03 0.180E+02 0.227E+03 0.120E+03 -.106E+02 -.321E+02 -.162E+02 -.531E-03 0.913E-03 -.495E-03 0.755E+01 -.195E+03 0.104E+03 -.180E+02 0.227E+03 -.120E+03 0.106E+02 -.321E+02 0.162E+02 0.531E-03 0.913E-03 0.495E-03 0.258E+02 -.131E+02 -.223E+03 -.385E+02 0.147E+02 0.262E+03 0.127E+02 -.160E+01 -.388E+02 0.432E-03 -.367E-02 0.286E-02 -.258E+02 -.131E+02 0.223E+03 0.385E+02 0.147E+02 -.262E+03 -.127E+02 -.160E+01 0.388E+02 -.432E-03 -.367E-02 -.286E-02 -.258E+02 0.131E+02 0.223E+03 0.385E+02 -.147E+02 -.262E+03 -.127E+02 0.160E+01 0.388E+02 -.432E-03 0.367E-02 -.286E-02 0.258E+02 0.131E+02 -.223E+03 -.385E+02 -.147E+02 0.262E+03 0.127E+02 0.160E+01 -.388E+02 0.432E-03 0.367E-02 0.286E-02 -.247E+03 -.473E+02 -.127E+02 0.287E+03 0.536E+02 0.167E+02 -.404E+02 -.632E+01 -.392E+01 -.594E-03 -.231E-03 -.341E-03 0.247E+03 -.473E+02 0.127E+02 -.287E+03 0.536E+02 -.167E+02 0.404E+02 -.632E+01 0.392E+01 0.594E-03 -.231E-03 0.341E-03 0.247E+03 0.473E+02 0.127E+02 -.287E+03 -.536E+02 -.167E+02 0.404E+02 0.632E+01 0.392E+01 0.594E-03 0.231E-03 0.341E-03 -.247E+03 0.473E+02 -.127E+02 0.287E+03 -.536E+02 0.167E+02 -.404E+02 0.632E+01 -.392E+01 -.594E-03 0.231E-03 -.341E-03 -.278E+03 0.177E+02 -.127E+01 0.325E+03 -.194E+02 0.227E+01 -.470E+02 0.178E+01 -.104E+01 -.631E-03 -.735E-03 0.167E-02 0.278E+03 0.177E+02 0.127E+01 -.325E+03 -.194E+02 -.227E+01 0.470E+02 0.178E+01 0.104E+01 0.631E-03 -.735E-03 -.167E-02 0.278E+03 -.177E+02 0.127E+01 -.325E+03 0.194E+02 -.227E+01 0.470E+02 -.178E+01 0.104E+01 0.631E-03 0.735E-03 -.167E-02 -.278E+03 -.177E+02 -.127E+01 0.325E+03 0.194E+02 0.227E+01 -.470E+02 -.178E+01 -.104E+01 -.631E-03 0.735E-03 0.167E-02 -.113E+02 0.151E-05 -.122E+03 -.317E+01 0.247E-05 0.894E+02 0.145E+02 0.373E-10 0.322E+02 -.128E-01 0.790E-08 0.872E-02 0.113E+02 -.151E-05 0.122E+03 0.317E+01 -.247E-05 -.894E+02 -.145E+02 -.373E-10 -.322E+02 0.128E-01 -.790E-08 -.872E-02 0.821E-01 0.106E-05 -.110E+03 -.413E+01 -.209E-05 0.770E+02 0.404E+01 0.382E-10 0.330E+02 0.576E-03 -.256E-07 -.195E-02 -.821E-01 -.106E-05 0.110E+03 0.413E+01 0.209E-05 -.770E+02 -.404E+01 -.382E-10 -.330E+02 -.576E-03 0.256E-07 0.195E-02 0.266E+02 0.533E+02 -.123E+01 -.316E+02 -.214E+02 -.873E+01 0.497E+01 -.320E+02 0.998E+01 0.161E-02 0.347E-02 0.556E-02 -.266E+02 0.533E+02 0.123E+01 0.316E+02 -.214E+02 0.873E+01 -.497E+01 -.320E+02 -.998E+01 -.161E-02 0.347E-02 -.556E-02 -.266E+02 -.533E+02 0.123E+01 0.316E+02 0.214E+02 0.873E+01 -.497E+01 0.320E+02 -.998E+01 -.161E-02 -.347E-02 -.556E-02 0.266E+02 -.533E+02 -.123E+01 -.316E+02 0.214E+02 -.873E+01 0.497E+01 0.320E+02 0.998E+01 0.161E-02 -.347E-02 0.556E-02 0.195E+02 -.107E+03 0.156E+03 -.546E+02 0.101E+03 -.174E+03 0.351E+02 0.667E+01 0.182E+02 -.159E-02 -.200E-02 0.494E-02 -.195E+02 -.107E+03 -.156E+03 0.546E+02 0.101E+03 0.174E+03 -.351E+02 0.667E+01 -.182E+02 0.159E-02 -.200E-02 -.494E-02 -.195E+02 0.107E+03 -.156E+03 0.546E+02 -.101E+03 0.174E+03 -.351E+02 -.667E+01 -.182E+02 0.159E-02 0.200E-02 -.494E-02 0.195E+02 0.107E+03 0.156E+03 -.546E+02 -.101E+03 -.174E+03 0.351E+02 -.667E+01 0.182E+02 -.159E-02 0.200E-02 0.494E-02 0.221E+02 0.102E+03 0.115E+03 -.591E+02 -.902E+02 -.119E+03 0.369E+02 -.123E+02 0.362E+01 0.281E-02 0.213E-02 -.111E-01 -.221E+02 0.102E+03 -.115E+03 0.591E+02 -.902E+02 0.119E+03 -.369E+02 -.123E+02 -.362E+01 -.281E-02 0.213E-02 0.111E-01 -.221E+02 -.102E+03 -.115E+03 0.591E+02 0.902E+02 0.119E+03 -.369E+02 0.123E+02 -.362E+01 -.281E-02 -.213E-02 0.111E-01 0.221E+02 -.102E+03 0.115E+03 -.591E+02 0.902E+02 -.119E+03 0.369E+02 0.123E+02 0.362E+01 0.281E-02 -.213E-02 -.111E-01 -.180E+02 0.341E+02 -.288E+02 0.393E+02 -.119E+02 0.418E+02 -.213E+02 -.222E+02 -.130E+02 -.116E-02 -.347E-02 0.389E-02 0.180E+02 0.341E+02 0.288E+02 -.393E+02 -.119E+02 -.418E+02 0.213E+02 -.222E+02 0.130E+02 0.116E-02 -.347E-02 -.389E-02 0.180E+02 -.341E+02 0.288E+02 -.393E+02 0.119E+02 -.418E+02 0.213E+02 0.222E+02 0.130E+02 0.116E-02 0.347E-02 -.389E-02 -.180E+02 -.341E+02 -.288E+02 0.393E+02 0.119E+02 0.418E+02 -.213E+02 0.222E+02 -.130E+02 -.116E-02 0.347E-02 0.389E-02 0.339E+02 -.120E-07 -.525E+02 -.621E+02 0.215E-07 0.296E+02 0.282E+02 0.266E-10 0.229E+02 0.431E-02 -.710E-07 -.854E-02 -.339E+02 0.120E-07 0.525E+02 0.621E+02 -.215E-07 -.296E+02 -.282E+02 -.266E-10 -.229E+02 -.431E-02 0.710E-07 0.854E-02 -.735E+02 -.195E-05 -.359E+02 0.815E+02 0.543E-06 0.373E+02 -.790E+01 -.157E-11 -.135E+01 -.132E-03 0.410E-08 0.799E-03 0.735E+02 0.195E-05 0.359E+02 -.815E+02 -.543E-06 -.373E+02 0.790E+01 0.157E-11 0.135E+01 0.132E-03 -.410E-08 -.799E-03 0.300E+02 -.199E-06 -.942E+02 -.339E+02 0.420E-06 0.102E+03 0.388E+01 -.869E-11 -.751E+01 -.256E-03 -.567E-08 0.191E-03 -.300E+02 0.199E-06 0.942E+02 0.339E+02 -.420E-06 -.102E+03 -.388E+01 0.869E-11 0.751E+01 0.256E-03 0.567E-08 -.191E-03 -.531E+02 -.107E-05 -.393E+02 0.598E+02 -.182E-06 0.422E+02 -.676E+01 -.330E-11 -.285E+01 0.160E-03 -.612E-08 -.428E-03 0.531E+02 0.107E-05 0.393E+02 -.598E+02 0.182E-06 -.422E+02 0.676E+01 0.330E-11 0.285E+01 -.160E-03 0.612E-08 0.428E-03 0.482E+02 -.228E-06 -.897E+02 -.535E+02 0.597E-07 0.964E+02 0.521E+01 -.769E-11 -.665E+01 0.186E-03 -.455E-08 -.519E-03 -.482E+02 0.228E-06 0.897E+02 0.535E+02 -.597E-07 -.964E+02 -.521E+01 0.769E-11 0.665E+01 -.186E-03 0.455E-08 0.519E-03 -.358E+02 0.275E+02 -.487E+02 0.401E+02 -.294E+02 0.539E+02 -.438E+01 0.192E+01 -.516E+01 -.271E-03 0.227E-03 -.388E-03 0.358E+02 0.275E+02 0.487E+02 -.401E+02 -.294E+02 -.539E+02 0.438E+01 0.192E+01 0.516E+01 0.271E-03 0.227E-03 0.388E-03 0.358E+02 -.275E+02 0.487E+02 -.401E+02 0.294E+02 -.539E+02 0.438E+01 -.192E+01 0.516E+01 0.271E-03 -.227E-03 0.388E-03 -.358E+02 -.275E+02 -.487E+02 0.401E+02 0.294E+02 0.539E+02 -.438E+01 -.192E+01 -.516E+01 -.271E-03 -.227E-03 -.388E-03 0.414E+02 0.653E+02 0.194E+02 -.456E+02 -.715E+02 -.212E+02 0.418E+01 0.612E+01 0.187E+01 -.432E-03 -.373E-03 -.804E-04 -.414E+02 0.653E+02 -.194E+02 0.456E+02 -.715E+02 0.212E+02 -.418E+01 0.612E+01 -.187E+01 0.432E-03 -.373E-03 0.804E-04 -.414E+02 -.653E+02 -.194E+02 0.456E+02 0.715E+02 0.212E+02 -.418E+01 -.612E+01 -.187E+01 0.432E-03 0.373E-03 0.804E-04 0.414E+02 -.653E+02 0.194E+02 -.456E+02 0.715E+02 -.212E+02 0.418E+01 -.612E+01 0.187E+01 -.432E-03 0.373E-03 -.804E-04 -.627E+02 -.189E+02 0.468E+02 0.697E+02 0.186E+02 -.504E+02 -.698E+01 0.323E+00 0.359E+01 0.221E-03 -.106E-03 0.217E-03 0.627E+02 -.189E+02 -.468E+02 -.697E+02 0.186E+02 0.504E+02 0.698E+01 0.323E+00 -.359E+01 -.221E-03 -.106E-03 -.217E-03 0.627E+02 0.189E+02 -.468E+02 -.697E+02 -.186E+02 0.504E+02 0.698E+01 -.323E+00 -.359E+01 -.221E-03 0.106E-03 -.217E-03 -.627E+02 0.189E+02 0.468E+02 0.697E+02 -.186E+02 -.504E+02 -.698E+01 -.323E+00 0.359E+01 0.221E-03 0.106E-03 0.217E-03 -.189E+02 -.456E+02 -.238E+02 0.202E+02 0.491E+02 0.307E+02 -.127E+01 -.353E+01 -.688E+01 -.132E-03 -.441E-04 0.468E-03 0.189E+02 -.456E+02 0.238E+02 -.202E+02 0.491E+02 -.307E+02 0.127E+01 -.353E+01 0.688E+01 0.132E-03 -.441E-04 -.468E-03 0.189E+02 0.456E+02 0.238E+02 -.202E+02 -.491E+02 -.307E+02 0.127E+01 0.353E+01 0.688E+01 0.132E-03 0.441E-04 -.468E-03 -.189E+02 0.456E+02 -.238E+02 0.202E+02 -.491E+02 0.307E+02 -.127E+01 0.353E+01 -.688E+01 -.132E-03 0.441E-04 0.468E-03 -.531E+02 0.264E+02 0.650E+02 0.587E+02 -.269E+02 -.712E+02 -.563E+01 0.372E+00 0.621E+01 -.494E-03 -.208E-03 -.237E-03 0.531E+02 0.264E+02 -.650E+02 -.587E+02 -.269E+02 0.712E+02 0.563E+01 0.372E+00 -.621E+01 0.494E-03 -.208E-03 0.237E-03 0.531E+02 -.264E+02 -.650E+02 -.587E+02 0.269E+02 0.712E+02 0.563E+01 -.372E+00 -.621E+01 0.494E-03 0.208E-03 0.237E-03 -.531E+02 -.264E+02 0.650E+02 0.587E+02 0.269E+02 -.712E+02 -.563E+01 -.372E+00 0.621E+01 -.494E-03 0.208E-03 -.237E-03 -.308E+02 0.500E+02 -.238E+02 0.335E+02 -.540E+02 0.301E+02 -.268E+01 0.400E+01 -.634E+01 0.491E-04 -.474E-03 -.599E-03 0.308E+02 0.500E+02 0.238E+02 -.335E+02 -.540E+02 -.301E+02 0.268E+01 0.400E+01 0.634E+01 -.491E-04 -.474E-03 0.599E-03 0.308E+02 -.500E+02 0.238E+02 -.335E+02 0.540E+02 -.301E+02 0.268E+01 -.400E+01 0.634E+01 -.491E-04 0.474E-03 0.599E-03 -.308E+02 -.500E+02 -.238E+02 0.335E+02 0.540E+02 0.301E+02 -.268E+01 -.400E+01 -.634E+01 0.491E-04 0.474E-03 -.599E-03 -.324E+01 0.801E+02 -.276E+01 0.398E+01 -.878E+02 0.214E+01 -.771E+00 0.767E+01 0.621E+00 -.152E-03 -.121E-03 0.329E-03 0.324E+01 0.801E+02 0.276E+01 -.398E+01 -.878E+02 -.214E+01 0.771E+00 0.767E+01 -.621E+00 0.152E-03 -.121E-03 -.329E-03 0.324E+01 -.801E+02 0.276E+01 -.398E+01 0.878E+02 -.214E+01 0.771E+00 -.767E+01 -.621E+00 0.152E-03 0.121E-03 -.329E-03 -.324E+01 -.801E+02 -.276E+01 0.398E+01 0.878E+02 0.214E+01 -.771E+00 -.767E+01 0.621E+00 -.152E-03 0.121E-03 0.329E-03 0.463E+02 -.103E+02 0.211E+02 -.531E+02 0.121E+02 -.249E+02 0.677E+01 -.175E+01 0.381E+01 -.518E-05 -.290E-03 0.480E-03 -.463E+02 -.103E+02 -.211E+02 0.531E+02 0.121E+02 0.249E+02 -.677E+01 -.175E+01 -.381E+01 0.520E-05 -.290E-03 -.480E-03 -.463E+02 0.103E+02 -.211E+02 0.531E+02 -.121E+02 0.249E+02 -.677E+01 0.175E+01 -.381E+01 0.518E-05 0.290E-03 -.480E-03 0.463E+02 0.103E+02 0.211E+02 -.531E+02 -.121E+02 -.249E+02 0.677E+01 0.175E+01 0.381E+01 -.520E-05 0.290E-03 0.480E-03 -.593E+02 0.109E-05 0.156E+02 0.664E+02 0.171E-06 -.181E+02 -.707E+01 0.284E-11 0.246E+01 -.854E-04 -.999E-08 -.491E-03 0.593E+02 -.109E-05 -.156E+02 -.664E+02 -.171E-06 0.181E+02 0.707E+01 -.284E-11 -.246E+01 0.854E-04 0.999E-08 0.491E-03 0.135E+02 0.184E-07 -.800E+02 -.139E+02 -.119E-07 0.882E+02 0.437E+00 -.941E-11 -.813E+01 0.261E-03 -.714E-08 -.971E-06 -.135E+02 -.184E-07 0.800E+02 0.139E+02 0.119E-07 -.882E+02 -.437E+00 0.941E-11 0.813E+01 -.261E-03 0.714E-08 0.971E-06 ----------------------------------------------------------------------------------------------- -.248E-09 -.973E-10 0.312E-09 -.570E-12 -.173E-12 0.270E-12 -.151E-13 -.180E-13 0.533E-14 0.513E-11 -.854E-11 0.295E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43389 0.00000 3.86506 0.017165 -0.000000 -0.001422 5.54212 0.00000 5.47347 -0.017165 0.000000 0.001422 2.93256 0.00000 8.85346 -0.005711 0.000000 0.003830 16.04345 0.00000 0.48507 0.005711 -0.000000 -0.003830 23.00929 4.93033 7.78244 0.002383 0.003497 -0.004888 15.86671 4.93033 1.33862 -0.002383 0.003497 0.004888 5.91672 3.08763 1.44735 -0.002383 -0.003497 0.004888 13.05930 3.08763 7.89117 0.002383 -0.003497 -0.004888 9.48801 0.00000 4.66926 -0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.51301 4.00898 4.72363 -0.000000 0.000000 -0.000000 14.46300 4.00898 4.61490 -0.000000 0.000000 -0.000000 19.70520 4.01583 2.14107 -0.005873 -0.024851 0.012071 19.17079 4.01583 6.97999 0.005873 -0.024851 -0.012071 9.22080 4.00213 7.08872 0.005873 0.024851 -0.012071 9.75521 4.00213 2.24981 -0.005873 0.024851 0.012071 21.33733 5.27293 4.70806 -0.030758 0.006495 -0.006526 17.53867 5.27293 4.41301 0.030758 0.006495 0.006526 7.58868 2.74503 4.52174 0.030758 -0.006495 0.006526 11.38734 2.74503 4.81679 -0.030758 -0.006495 -0.006526 17.04381 2.75006 9.24501 0.041869 -0.023453 0.032331 21.83218 2.75006 -0.12394 -0.041869 -0.023453 -0.032331 11.88219 5.26790 -0.01521 -0.041869 0.023453 -0.032331 7.09382 5.26790 9.35374 0.041869 0.023453 0.032331 3.90082 0.00000 2.54784 0.009936 0.000000 0.010123 15.07519 0.00000 6.79069 -0.009936 -0.000000 -0.010123 2.24572 0.00000 5.76872 0.020549 0.000000 0.002114 16.73029 0.00000 3.56980 -0.020549 -0.000000 -0.002114 23.42882 6.22660 1.02449 -0.014609 0.003786 -0.010522 15.44717 6.22660 8.09657 0.014609 0.003786 0.010522 5.49718 1.79136 8.20530 0.014609 -0.003786 0.010522 13.47883 1.79136 1.13322 -0.014609 -0.003786 -0.010522 20.44285 3.86276 8.56307 0.022212 0.012968 -0.007883 18.43314 3.86276 0.55799 -0.022212 0.012968 0.007883 8.48315 4.15520 0.66672 -0.022212 -0.012968 0.007883 10.49286 4.15520 8.67181 0.022212 -0.012968 -0.007883 20.92816 4.16494 3.81900 0.004637 -0.039890 -0.043917 17.94783 4.16494 5.30206 -0.004637 -0.039890 0.043917 7.99784 3.85302 5.41079 -0.004637 0.039890 0.043917 10.97817 3.85302 3.92774 0.004637 0.039890 -0.043917 20.75405 5.08758 6.05012 0.011767 0.014197 0.057893 18.12194 5.08758 3.07095 -0.011767 0.014197 -0.057893 8.17195 2.93038 3.17968 -0.011767 -0.014197 -0.057893 10.80406 2.93038 6.15885 0.011767 -0.014197 0.057893 20.89134 6.58508 4.11811 0.014704 0.020448 -0.007465 17.98466 6.58508 5.00296 -0.014704 0.020448 0.007465 8.03467 1.43288 5.11169 -0.014704 -0.020448 0.007465 10.94135 1.43288 4.22684 0.014704 -0.020448 -0.007465 20.38669 1.45143 8.85639 0.019355 -0.009514 -0.007987 18.48930 1.45143 0.26468 -0.019355 -0.009514 0.007987 8.53931 6.56653 0.37341 -0.019355 0.009514 0.007987 10.43670 6.56653 8.96512 0.019355 0.009514 -0.007987 21.29507 2.95134 1.25308 0.011013 0.005058 0.027082 17.58092 2.95134 7.86798 -0.011013 0.005058 -0.027082 7.63093 5.06662 7.97671 -0.011013 -0.005058 -0.027082 11.34508 5.06662 1.36182 0.011013 -0.005058 0.027082 22.82438 5.34418 4.81028 -0.010420 0.012847 0.010228 16.05161 5.34418 4.31078 0.010420 0.012847 -0.010228 6.10162 2.67378 4.41951 0.010420 -0.012847 -0.010228 12.87439 2.67378 4.91902 -0.010420 -0.012847 0.010228 3.40244 2.69151 0.11162 -0.026119 0.007528 -0.001525 15.57357 2.69151 9.22690 0.026119 0.007528 0.001525 25.52356 5.32645 9.11817 0.026119 -0.007528 0.001525 13.35243 5.32645 0.00289 -0.026119 -0.007528 -0.001525 0.74535 0.00000 1.93711 -0.043148 0.000000 0.051527 18.23066 0.00000 7.40142 0.043148 -0.000000 -0.051527 10.01681 0.00000 6.62798 -0.007065 0.000000 0.027628 8.95920 0.00000 2.71054 0.007065 -0.000000 -0.027628 3.64483 2.73860 6.10870 0.010062 -0.002223 0.000920 15.33118 2.73860 3.22982 -0.010062 -0.002223 -0.000920 25.28117 5.27936 3.12109 -0.010062 0.002223 -0.000920 13.59482 5.27936 5.99997 0.010062 0.002223 0.000920 20.43107 5.83636 1.48388 0.000184 0.023156 -0.004941 18.44493 5.83636 7.63718 -0.000184 0.023156 0.004941 8.49494 2.18160 7.74592 -0.000184 -0.023156 0.004941 10.48108 2.18160 1.59261 0.000184 -0.023156 -0.004941 19.82861 2.19572 6.19696 -0.000491 0.021082 0.043412 19.04738 2.19572 2.92410 0.000491 0.021082 -0.043412 9.09739 5.82224 3.03283 0.000491 -0.021082 -0.043412 9.87862 5.82224 6.30570 -0.000491 -0.021082 0.043412 3.60680 2.99950 3.18435 0.012939 -0.023898 0.003551 15.36922 2.99950 6.15418 -0.012939 -0.023898 -0.003551 25.31921 5.01846 6.04545 -0.012939 0.023898 -0.003551 13.55679 5.01846 3.07562 0.012939 0.023898 0.003551 12.29042 0.00000 7.90443 0.002728 0.000000 0.003951 6.68559 0.00000 1.43410 -0.002728 -0.000000 -0.003951 1.71191 0.00000 2.11811 0.013738 -0.000000 -0.009452 17.26410 0.00000 7.22041 -0.013738 0.000000 0.009452 0.30988 0.00000 2.80660 0.003575 -0.000000 -0.032491 18.66613 0.00000 6.53193 -0.003575 0.000000 0.032491 10.93241 0.00000 7.02968 0.011400 -0.000000 -0.023127 8.04360 0.00000 2.30885 -0.011400 0.000000 0.023127 9.42154 0.00000 7.39574 -0.011124 0.000000 0.000042 9.55448 0.00000 1.94279 0.011124 -0.000000 -0.000042 4.26618 2.44183 6.84278 -0.016201 -0.002637 -0.009021 14.70983 2.44183 2.49575 0.016201 -0.002637 0.009021 24.65982 5.57613 2.38702 0.016201 0.002637 0.009021 14.21617 5.57613 6.73404 -0.016201 0.002637 -0.009021 3.11591 1.93215 5.87520 0.004804 0.001314 0.006471 15.86010 1.93215 3.46333 -0.004804 0.001314 -0.006471 25.81009 6.08582 3.35460 -0.004804 -0.001314 -0.006471 13.06590 6.08582 5.76646 0.004804 -0.001314 0.006471 21.32063 5.79843 1.05417 0.010242 -0.006077 -0.008909 17.55536 5.79843 8.06690 -0.010242 -0.006077 0.008909 7.60537 2.21953 8.17563 -0.010242 0.006077 0.008909 11.37064 2.21953 1.16290 0.010242 0.006077 -0.008909 20.61417 6.27831 2.34944 -0.009700 -0.002448 -0.007560 18.26182 6.27831 6.77162 0.009700 -0.002448 0.007560 8.31183 1.73965 6.88035 0.009700 0.002448 0.007560 10.66418 1.73965 2.45818 -0.009700 0.002448 -0.007560 20.50081 2.14840 5.49238 -0.004627 0.000489 0.001796 18.37518 2.14840 3.62868 0.004627 0.000489 -0.001796 8.42519 5.86956 3.73741 0.004627 -0.000489 -0.001796 10.55082 5.86956 5.60112 -0.004627 -0.000489 0.001796 20.18505 1.69807 6.97161 0.014903 0.004559 -0.039876 18.69094 1.69807 2.14946 -0.014903 0.004559 0.039876 8.74095 6.31989 2.25819 -0.014903 -0.004559 0.039876 10.23506 6.31989 7.08034 0.014903 -0.004559 -0.039876 3.69708 2.01762 3.09896 -0.005119 0.009681 0.005991 15.27893 2.01762 6.23956 0.005119 0.009681 -0.005991 25.22892 6.00034 6.13083 0.005119 -0.009681 -0.005991 13.64707 6.00034 2.99023 -0.005119 -0.009681 0.005991 22.66506 3.20437 2.49312 0.001920 0.008864 0.004642 16.21093 3.20437 6.62794 -0.001920 0.008864 -0.004642 6.26094 4.81359 6.73667 -0.001920 -0.008864 -0.004642 12.71507 4.81359 2.60186 0.001920 -0.008864 0.004642 13.23776 0.00000 7.60689 -0.006843 0.000000 0.003158 5.73825 0.00000 1.73163 0.006843 -0.000000 -0.003158 12.26512 0.00000 8.88527 0.011793 -0.000000 -0.014190 6.71089 0.00000 0.45326 -0.011793 0.000000 0.014190 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7363975398 eV energy without entropy= -689.7363975398 energy(sigma->0) = -689.73639754 d Force = 0.1519377E-02[ 0.118E-02, 0.185E-02] d Energy = 0.1447889E-02 0.715E-04 d Force =-0.2140806E+01[-0.214E+01,-0.214E+01] d Ewald =-0.3058447E+01 0.918E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9653947E-02 (-0.8149761E+00) number of electron 560.0000018 magnetization augmentation part 35.0984176 magnetization free energy = -0.677343892305E+03 energy without entropy= -0.677343892305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.1570522E-01 (-0.1800668E-01) number of electron 560.0000018 magnetization augmentation part 35.0928598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8535 0.8535 free energy = -0.677359597527E+03 energy without entropy= -0.677359597527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1137846E-02 (-0.2844144E-03) number of electron 560.0000018 magnetization augmentation part 35.0918292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5150 1.0164 2.0135 free energy = -0.677358459681E+03 energy without entropy= -0.677358459681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4828783E-03 (-0.3153048E-03) number of electron 560.0000018 magnetization augmentation part 35.0926203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 2.2020 1.0363 0.8826 free energy = -0.677357976803E+03 energy without entropy= -0.677357976803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1733504E-04 (-0.5364391E-04) number of electron 560.0000018 magnetization augmentation part 35.0923678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 2.3818 1.1005 1.1005 0.7872 free energy = -0.677357994138E+03 energy without entropy= -0.677357994138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2294182E-05 (-0.7306645E-05) number of electron 560.0000018 magnetization augmentation part 35.0923678 magnetization free energy = -0.677357991844E+03 energy without entropy= -0.677357991844E+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 -35.4966 2 -35.4966 3 -35.1192 4 -35.1192 5 -35.0386 6 -35.0386 7 -35.0386 8 -35.0386 9 -39.1164 10 -39.1755 11 -39.0400 12 -39.0400 13 -39.0263 14 -39.0263 15 -39.0263 16 -39.0263 17 -95.1276 18 -95.1276 19 -95.1276 20 -95.1276 21 -94.8453 22 -94.8453 23 -94.8453 24 -94.8453 25 -93.8698 26 -93.8698 27 -93.3186 28 -93.3186 29 -93.2348 30 -93.2348 31 -93.2348 32 -93.2348 33 -74.4035 34 -74.4035 35 -74.4035 36 -74.4035 37 -74.6195 38 -74.6195 39 -74.6195 40 -74.6195 41 -74.6101 42 -74.6101 43 -74.6101 44 -74.6101 45 -74.8104 46 -74.8104 47 -74.8104 48 -74.8104 49 -74.5830 50 -74.5830 51 -74.5830 52 -74.5830 53 -74.5013 54 -74.5013 55 -74.5013 56 -74.5013 57 -74.7110 58 -74.7110 59 -74.7110 60 -74.7110 61 -74.1826 62 -74.1826 63 -74.1826 64 -74.1826 65 -75.1959 66 -75.1959 67 -74.8711 68 -74.8711 69 -75.0813 70 -75.0813 71 -75.0813 72 -75.0813 73 -74.8389 74 -74.8389 75 -74.8389 76 -74.8389 77 -75.3176 78 -75.3176 79 -75.3176 80 -75.3176 81 -75.1059 82 -75.1059 83 -75.1059 84 -75.1059 85 -75.0708 86 -75.0708 87 -38.6828 88 -38.6828 89 -39.0980 90 -39.0980 91 -38.0106 92 -38.0106 93 -38.9521 94 -38.9521 95 -38.2234 96 -38.2234 97 -38.2234 98 -38.2234 99 -38.5507 100 -38.5507 101 -38.5507 102 -38.5507 103 -38.2416 104 -38.2416 105 -38.2416 106 -38.2416 107 -38.4675 108 -38.4675 109 -38.4675 110 -38.4675 111 -39.0597 112 -39.0597 113 -39.0597 114 -39.0597 115 -38.7789 116 -38.7789 117 -38.7789 118 -38.7789 119 -38.6004 120 -38.6004 121 -38.6004 122 -38.6004 123 -38.4423 124 -38.4424 125 -38.4423 126 -38.4424 127 -38.5692 128 -38.5692 129 -38.7378 130 -38.7378 E-fermi : -0.2390 XC(G=0): -8.5460 alpha+bet : -7.7339 Fermi energy: -0.2389626810 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2139 2.00000 2 -28.2139 2.00000 3 -27.8544 2.00000 4 -27.8543 2.00000 5 -27.7691 2.00000 6 -27.7691 2.00000 7 -27.7628 2.00000 8 -27.7627 2.00000 9 -23.5684 2.00000 10 -23.5597 2.00000 11 -23.5032 2.00000 12 -23.5004 2.00000 13 -23.2566 2.00000 14 -23.2510 2.00000 15 -23.1968 2.00000 16 -23.1923 2.00000 17 -20.0810 2.00000 18 -20.0517 2.00000 19 -20.0209 2.00000 20 -19.9922 2.00000 21 -19.9251 2.00000 22 -19.9039 2.00000 23 -19.8791 2.00000 24 -19.8750 2.00000 25 -19.8287 2.00000 26 -19.8074 2.00000 27 -19.7822 2.00000 28 -19.7809 2.00000 29 -19.6928 2.00000 30 -19.6880 2.00000 31 -19.6760 2.00000 32 -19.6661 2.00000 33 -19.6633 2.00000 34 -19.6371 2.00000 35 -19.6312 2.00000 36 -19.6283 2.00000 37 -19.4151 2.00000 38 -19.3797 2.00000 39 -19.3678 2.00000 40 -19.3584 2.00000 41 -19.3276 2.00000 42 -19.3272 2.00000 43 -19.2995 2.00000 44 -19.2953 2.00000 45 -19.2799 2.00000 46 -19.2747 2.00000 47 -19.2282 2.00000 48 -19.2193 2.00000 49 -19.1955 2.00000 50 -19.1558 2.00000 51 -19.0996 2.00000 52 -19.0717 2.00000 53 -19.0647 2.00000 54 -19.0621 2.00000 55 -19.0114 2.00000 56 -19.0061 2.00000 57 -19.0035 2.00000 58 -18.9970 2.00000 59 -18.9692 2.00000 60 -18.9494 2.00000 61 -18.9133 2.00000 62 -18.8887 2.00000 63 -13.5263 2.00000 64 -13.5249 2.00000 65 -12.9898 2.00000 66 -12.9848 2.00000 67 -12.9011 2.00000 68 -12.8990 2.00000 69 -12.8551 2.00000 70 -12.8522 2.00000 71 -11.7159 2.00000 72 -11.7159 2.00000 73 -11.7149 2.00000 74 -11.7131 2.00000 75 -11.6884 2.00000 76 -11.6883 2.00000 77 -11.3879 2.00000 78 -11.3827 2.00000 79 -11.3607 2.00000 80 -11.3591 2.00000 81 -11.3556 2.00000 82 -11.3533 2.00000 83 -11.3393 2.00000 84 -11.3382 2.00000 85 -11.3121 2.00000 86 -11.3095 2.00000 87 -11.2842 2.00000 88 -11.2799 2.00000 89 -11.2579 2.00000 90 -11.2549 2.00000 91 -11.2538 2.00000 92 -11.2528 2.00000 93 -11.2430 2.00000 94 -11.2410 2.00000 95 -9.5950 2.00000 96 -9.4265 2.00000 97 -9.3884 2.00000 98 -9.2314 2.00000 99 -9.2221 2.00000 100 -8.9951 2.00000 101 -8.9839 2.00000 102 -8.8355 2.00000 103 -8.1288 2.00000 104 -7.9925 2.00000 105 -7.9254 2.00000 106 -7.8538 2.00000 107 -7.8419 2.00000 108 -7.8225 2.00000 109 -7.7731 2.00000 110 -7.7455 2.00000 111 -7.7305 2.00000 112 -7.6368 2.00000 113 -7.6251 2.00000 114 -7.5904 2.00000 115 -7.5774 2.00000 116 -7.5631 2.00000 117 -7.5264 2.00000 118 -7.4880 2.00000 119 -7.4574 2.00000 120 -7.4450 2.00000 121 -7.3956 2.00000 122 -7.3152 2.00000 123 -7.3091 2.00000 124 -7.2030 2.00000 125 -7.1276 2.00000 126 -7.1196 2.00000 127 -7.0923 2.00000 128 -7.0097 2.00000 129 -6.9180 2.00000 130 -6.8712 2.00000 131 -6.7766 2.00000 132 -6.7666 2.00000 133 -6.7429 2.00000 134 -6.7221 2.00000 135 -6.6742 2.00000 136 -6.6381 2.00000 137 -6.5166 2.00000 138 -6.5140 2.00000 139 -6.5133 2.00000 140 -6.3868 2.00000 141 -6.3675 2.00000 142 -6.3613 2.00000 143 -6.2389 2.00000 144 -6.2302 2.00000 145 -6.0861 2.00000 146 -6.0828 2.00000 147 -5.8991 2.00000 148 -5.8596 2.00000 149 -5.4929 2.00000 150 -5.4578 2.00000 151 -5.3267 2.00000 152 -5.3064 2.00000 153 -5.0897 2.00000 154 -5.0429 2.00000 155 -5.0273 2.00000 156 -4.9730 2.00000 157 -4.9699 2.00000 158 -4.8096 2.00000 159 -4.7041 2.00000 160 -4.6865 2.00000 161 -4.6847 2.00000 162 -4.5842 2.00000 163 -4.5723 2.00000 164 -4.5253 2.00000 165 -4.4829 2.00000 166 -4.4490 2.00000 167 -4.2973 2.00000 168 -4.2839 2.00000 169 -3.9420 2.00000 170 -3.8549 2.00000 171 -3.8298 2.00000 172 -3.7946 2.00000 173 -3.7594 2.00000 174 -3.7322 2.00000 175 -3.6561 2.00000 176 -3.6191 2.00000 177 -3.6158 2.00000 178 -3.5785 2.00000 179 -3.5399 2.00000 180 -3.4911 2.00000 181 -3.4038 2.00000 182 -3.3957 2.00000 183 -3.3931 2.00000 184 -3.3762 2.00000 185 -3.3363 2.00000 186 -3.3184 2.00000 187 -3.2959 2.00000 188 -3.2618 2.00000 189 -3.2574 2.00000 190 -3.2361 2.00000 191 -3.1766 2.00000 192 -3.1294 2.00000 193 -3.1129 2.00000 194 -3.0905 2.00000 195 -3.0514 2.00000 196 -2.9819 2.00000 197 -2.9739 2.00000 198 -2.9602 2.00000 199 -2.9423 2.00000 200 -2.8898 2.00000 201 -2.8701 2.00000 202 -2.8102 2.00000 203 -2.7327 2.00000 204 -2.7278 2.00000 205 -2.7145 2.00000 206 -2.6863 2.00000 207 -2.6702 2.00000 208 -2.6536 2.00000 209 -2.5462 2.00000 210 -2.5294 2.00000 211 -2.4330 2.00000 212 -2.3989 2.00000 213 -2.3952 2.00000 214 -2.3861 2.00000 215 -2.3319 2.00000 216 -2.3167 2.00000 217 -2.3101 2.00000 218 -2.2464 2.00000 219 -2.2168 2.00000 220 -2.1558 2.00000 221 -2.0813 2.00000 222 -2.0701 2.00000 223 -2.0619 2.00000 224 -1.9221 2.00000 225 -1.9209 2.00000 226 -1.9084 2.00000 227 -1.8949 2.00000 228 -1.8730 2.00000 229 -1.6867 2.00000 230 -1.6825 2.00000 231 -1.6801 2.00000 232 -1.6656 2.00000 233 -1.6307 2.00000 234 -1.6204 2.00000 235 -1.5575 2.00000 236 -1.5242 2.00000 237 -1.4299 2.00000 238 -1.4212 2.00000 239 -1.4098 2.00000 240 -1.3575 2.00000 241 -1.3237 2.00000 242 -1.3112 2.00000 243 -1.3049 2.00000 244 -1.3023 2.00000 245 -1.2667 2.00000 246 -1.2240 2.00000 247 -1.2160 2.00000 248 -1.1997 2.00000 249 -1.1907 2.00000 250 -1.1711 2.00000 251 -1.1370 2.00000 252 -1.1081 2.00000 253 -1.1011 2.00000 254 -1.0764 2.00000 255 -1.0759 2.00000 256 -1.0592 2.00000 257 -1.0434 2.00000 258 -1.0281 2.00000 259 -1.0111 2.00000 260 -1.0077 2.00000 261 -0.9846 2.00000 262 -0.9843 2.00000 263 -0.9817 2.00000 264 -0.9788 2.00000 265 -0.9659 2.00000 266 -0.9511 2.00000 267 -0.8989 2.00000 268 -0.8950 2.00000 269 -0.8659 2.00000 270 -0.8475 2.00000 271 -0.8101 2.00000 272 -0.8072 2.00000 273 -0.8032 2.00000 274 -0.7683 2.00000 275 -0.7000 2.00000 276 -0.6992 2.00000 277 -0.6959 2.00000 278 -0.6959 2.00000 279 -0.5039 2.00000 280 -0.4931 2.00000 281 4.4708 0.00000 282 5.6003 0.00000 283 5.7845 0.00000 284 6.1040 0.00000 285 6.2054 0.00000 286 6.3790 0.00000 287 6.4309 0.00000 288 6.5005 0.00000 289 6.6389 0.00000 290 6.7292 0.00000 291 6.8424 0.00000 292 6.9383 0.00000 293 6.9899 0.00000 294 7.0229 0.00000 295 7.1558 0.00000 296 7.1862 0.00000 297 7.1900 0.00000 298 7.2633 0.00000 299 7.4101 0.00000 300 7.4922 0.00000 301 7.4963 0.00000 302 7.5030 0.00000 303 7.5870 0.00000 304 7.5901 0.00000 305 7.6056 0.00000 306 7.6232 0.00000 307 7.6306 0.00000 308 7.7404 0.00000 309 7.7699 0.00000 310 7.7946 0.00000 311 7.8232 0.00000 312 7.8437 0.00000 313 7.8694 0.00000 314 7.9514 0.00000 315 7.9552 0.00000 316 7.9650 0.00000 317 8.0015 0.00000 318 8.0058 0.00000 319 8.0439 0.00000 320 8.0751 0.00000 321 8.0806 0.00000 322 8.1226 0.00000 323 8.1517 0.00000 324 8.2247 0.00000 325 8.2663 0.00000 326 8.2703 0.00000 327 8.2814 0.00000 328 8.3103 0.00000 329 8.3737 0.00000 330 8.4157 0.00000 331 8.4661 0.00000 332 8.4978 0.00000 333 8.5058 0.00000 334 8.5261 0.00000 335 8.5334 0.00000 336 8.5723 0.00000 337 8.6096 0.00000 338 8.6170 0.00000 339 8.7080 0.00000 340 8.7290 0.00000 341 8.7534 0.00000 342 8.7746 0.00000 343 8.7815 0.00000 344 8.8080 0.00000 345 8.8214 0.00000 346 8.8662 0.00000 347 8.9055 0.00000 348 8.9482 0.00000 349 8.9534 0.00000 350 9.0412 0.00000 351 9.0496 0.00000 352 9.0676 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2139 2.00000 2 -28.2139 2.00000 3 -27.8544 2.00000 4 -27.8543 2.00000 5 -27.7691 2.00000 6 -27.7691 2.00000 7 -27.7627 2.00000 8 -27.7627 2.00000 9 -23.5677 2.00000 10 -23.5605 2.00000 11 -23.5040 2.00000 12 -23.4996 2.00000 13 -23.2570 2.00000 14 -23.2506 2.00000 15 -23.1964 2.00000 16 -23.1928 2.00000 17 -20.0808 2.00000 18 -20.0512 2.00000 19 -20.0213 2.00000 20 -19.9934 2.00000 21 -19.9233 2.00000 22 -19.9027 2.00000 23 -19.8787 2.00000 24 -19.8769 2.00000 25 -19.8292 2.00000 26 -19.8076 2.00000 27 -19.7825 2.00000 28 -19.7815 2.00000 29 -19.6910 2.00000 30 -19.6894 2.00000 31 -19.6796 2.00000 32 -19.6648 2.00000 33 -19.6600 2.00000 34 -19.6379 2.00000 35 -19.6324 2.00000 36 -19.6269 2.00000 37 -19.4127 2.00000 38 -19.3814 2.00000 39 -19.3679 2.00000 40 -19.3602 2.00000 41 -19.3318 2.00000 42 -19.3238 2.00000 43 -19.2981 2.00000 44 -19.2966 2.00000 45 -19.2798 2.00000 46 -19.2724 2.00000 47 -19.2348 2.00000 48 -19.2155 2.00000 49 -19.1886 2.00000 50 -19.1611 2.00000 51 -19.0985 2.00000 52 -19.0718 2.00000 53 -19.0645 2.00000 54 -19.0631 2.00000 55 -19.0119 2.00000 56 -19.0057 2.00000 57 -19.0036 2.00000 58 -18.9962 2.00000 59 -18.9694 2.00000 60 -18.9492 2.00000 61 -18.9133 2.00000 62 -18.8890 2.00000 63 -13.5256 2.00000 64 -13.5256 2.00000 65 -12.9876 2.00000 66 -12.9871 2.00000 67 -12.9003 2.00000 68 -12.9000 2.00000 69 -12.8536 2.00000 70 -12.8532 2.00000 71 -11.7162 2.00000 72 -11.7158 2.00000 73 -11.7143 2.00000 74 -11.7137 2.00000 75 -11.6884 2.00000 76 -11.6883 2.00000 77 -11.3858 2.00000 78 -11.3856 2.00000 79 -11.3614 2.00000 80 -11.3613 2.00000 81 -11.3517 2.00000 82 -11.3516 2.00000 83 -11.3404 2.00000 84 -11.3399 2.00000 85 -11.3106 2.00000 86 -11.3106 2.00000 87 -11.2820 2.00000 88 -11.2819 2.00000 89 -11.2567 2.00000 90 -11.2563 2.00000 91 -11.2537 2.00000 92 -11.2535 2.00000 93 -11.2419 2.00000 94 -11.2419 2.00000 95 -9.5836 2.00000 96 -9.4563 2.00000 97 -9.3737 2.00000 98 -9.2565 2.00000 99 -9.1689 2.00000 100 -9.0473 2.00000 101 -8.9528 2.00000 102 -8.8407 2.00000 103 -8.1194 2.00000 104 -7.9944 2.00000 105 -7.9580 2.00000 106 -7.8425 2.00000 107 -7.8322 2.00000 108 -7.8175 2.00000 109 -7.7647 2.00000 110 -7.7644 2.00000 111 -7.6907 2.00000 112 -7.6895 2.00000 113 -7.5889 2.00000 114 -7.5782 2.00000 115 -7.5683 2.00000 116 -7.5583 2.00000 117 -7.5256 2.00000 118 -7.5216 2.00000 119 -7.4528 2.00000 120 -7.4432 2.00000 121 -7.3832 2.00000 122 -7.3266 2.00000 123 -7.2776 2.00000 124 -7.2185 2.00000 125 -7.1486 2.00000 126 -7.1222 2.00000 127 -7.0962 2.00000 128 -7.0838 2.00000 129 -6.8565 2.00000 130 -6.8430 2.00000 131 -6.8084 2.00000 132 -6.7690 2.00000 133 -6.7327 2.00000 134 -6.6843 2.00000 135 -6.6754 2.00000 136 -6.6364 2.00000 137 -6.5627 2.00000 138 -6.5224 2.00000 139 -6.4915 2.00000 140 -6.3854 2.00000 141 -6.3725 2.00000 142 -6.3606 2.00000 143 -6.2344 2.00000 144 -6.2322 2.00000 145 -6.0924 2.00000 146 -6.0744 2.00000 147 -5.8911 2.00000 148 -5.8680 2.00000 149 -5.4819 2.00000 150 -5.4644 2.00000 151 -5.3471 2.00000 152 -5.3028 2.00000 153 -5.0685 2.00000 154 -5.0522 2.00000 155 -5.0287 2.00000 156 -4.9857 2.00000 157 -4.8975 2.00000 158 -4.8673 2.00000 159 -4.7088 2.00000 160 -4.7026 2.00000 161 -4.6196 2.00000 162 -4.5981 2.00000 163 -4.5629 2.00000 164 -4.5478 2.00000 165 -4.4786 2.00000 166 -4.4707 2.00000 167 -4.3054 2.00000 168 -4.2800 2.00000 169 -3.9522 2.00000 170 -3.8694 2.00000 171 -3.8085 2.00000 172 -3.7918 2.00000 173 -3.7545 2.00000 174 -3.7286 2.00000 175 -3.6744 2.00000 176 -3.6588 2.00000 177 -3.5794 2.00000 178 -3.5729 2.00000 179 -3.5435 2.00000 180 -3.5131 2.00000 181 -3.4005 2.00000 182 -3.3963 2.00000 183 -3.3765 2.00000 184 -3.3619 2.00000 185 -3.3171 2.00000 186 -3.3156 2.00000 187 -3.2990 2.00000 188 -3.2878 2.00000 189 -3.2506 2.00000 190 -3.2320 2.00000 191 -3.1852 2.00000 192 -3.1107 2.00000 193 -3.1044 2.00000 194 -3.0763 2.00000 195 -3.0543 2.00000 196 -3.0199 2.00000 197 -3.0120 2.00000 198 -2.9683 2.00000 199 -2.9206 2.00000 200 -2.8660 2.00000 201 -2.8402 2.00000 202 -2.8260 2.00000 203 -2.7221 2.00000 204 -2.7215 2.00000 205 -2.7040 2.00000 206 -2.6920 2.00000 207 -2.6736 2.00000 208 -2.6591 2.00000 209 -2.5557 2.00000 210 -2.5230 2.00000 211 -2.4240 2.00000 212 -2.4216 2.00000 213 -2.3712 2.00000 214 -2.3653 2.00000 215 -2.3276 2.00000 216 -2.3224 2.00000 217 -2.3198 2.00000 218 -2.2751 2.00000 219 -2.2357 2.00000 220 -2.1330 2.00000 221 -2.0864 2.00000 222 -2.0699 2.00000 223 -2.0491 2.00000 224 -1.9313 2.00000 225 -1.9260 2.00000 226 -1.9064 2.00000 227 -1.8944 2.00000 228 -1.8826 2.00000 229 -1.6856 2.00000 230 -1.6826 2.00000 231 -1.6657 2.00000 232 -1.6558 2.00000 233 -1.6462 2.00000 234 -1.5950 2.00000 235 -1.5453 2.00000 236 -1.5443 2.00000 237 -1.4415 2.00000 238 -1.4289 2.00000 239 -1.4043 2.00000 240 -1.3471 2.00000 241 -1.3461 2.00000 242 -1.3178 2.00000 243 -1.2891 2.00000 244 -1.2856 2.00000 245 -1.2587 2.00000 246 -1.2356 2.00000 247 -1.2234 2.00000 248 -1.2153 2.00000 249 -1.1844 2.00000 250 -1.1548 2.00000 251 -1.1493 2.00000 252 -1.1073 2.00000 253 -1.1071 2.00000 254 -1.1049 2.00000 255 -1.0694 2.00000 256 -1.0644 2.00000 257 -1.0534 2.00000 258 -1.0187 2.00000 259 -1.0101 2.00000 260 -0.9976 2.00000 261 -0.9901 2.00000 262 -0.9771 2.00000 263 -0.9658 2.00000 264 -0.9651 2.00000 265 -0.9400 2.00000 266 -0.9277 2.00000 267 -0.9158 2.00000 268 -0.9006 2.00000 269 -0.8809 2.00000 270 -0.8609 2.00000 271 -0.8398 2.00000 272 -0.8077 2.00000 273 -0.8069 2.00000 274 -0.7636 2.00000 275 -0.7133 2.00000 276 -0.7071 2.00000 277 -0.6954 2.00000 278 -0.6501 2.00000 279 -0.5126 2.00000 280 -0.5017 2.00000 281 4.8215 0.00000 282 4.9818 0.00000 283 5.9006 0.00000 284 5.9725 0.00000 285 6.2442 0.00000 286 6.4178 0.00000 287 6.4479 0.00000 288 6.5584 0.00000 289 6.6963 0.00000 290 6.8104 0.00000 291 6.9364 0.00000 292 7.0192 0.00000 293 7.0710 0.00000 294 7.0828 0.00000 295 7.1030 0.00000 296 7.2194 0.00000 297 7.2320 0.00000 298 7.3495 0.00000 299 7.3606 0.00000 300 7.3741 0.00000 301 7.4423 0.00000 302 7.4548 0.00000 303 7.5439 0.00000 304 7.6007 0.00000 305 7.6185 0.00000 306 7.6540 0.00000 307 7.6942 0.00000 308 7.7144 0.00000 309 7.7193 0.00000 310 7.7768 0.00000 311 7.7921 0.00000 312 7.8194 0.00000 313 7.8491 0.00000 314 7.8680 0.00000 315 7.8989 0.00000 316 7.9449 0.00000 317 7.9683 0.00000 318 8.0146 0.00000 319 8.0459 0.00000 320 8.0674 0.00000 321 8.1136 0.00000 322 8.1533 0.00000 323 8.1624 0.00000 324 8.2134 0.00000 325 8.2698 0.00000 326 8.2770 0.00000 327 8.2986 0.00000 328 8.3190 0.00000 329 8.3686 0.00000 330 8.3810 0.00000 331 8.3930 0.00000 332 8.4560 0.00000 333 8.4819 0.00000 334 8.5243 0.00000 335 8.5600 0.00000 336 8.6045 0.00000 337 8.6069 0.00000 338 8.6497 0.00000 339 8.6821 0.00000 340 8.7500 0.00000 341 8.7654 0.00000 342 8.7669 0.00000 343 8.7859 0.00000 344 8.8112 0.00000 345 8.8281 0.00000 346 8.8605 0.00000 347 8.9324 0.00000 348 8.9696 0.00000 349 8.9749 0.00000 350 9.0071 0.00000 351 9.0404 0.00000 352 9.0584 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2139 2.00000 2 -28.2139 2.00000 3 -27.8544 2.00000 4 -27.8543 2.00000 5 -27.7691 2.00000 6 -27.7691 2.00000 7 -27.7628 2.00000 8 -27.7627 2.00000 9 -23.5669 2.00000 10 -23.5612 2.00000 11 -23.5048 2.00000 12 -23.4988 2.00000 13 -23.2575 2.00000 14 -23.2501 2.00000 15 -23.1959 2.00000 16 -23.1933 2.00000 17 -20.0811 2.00000 18 -20.0514 2.00000 19 -20.0208 2.00000 20 -19.9925 2.00000 21 -19.9218 2.00000 22 -19.9037 2.00000 23 -19.8790 2.00000 24 -19.8778 2.00000 25 -19.8299 2.00000 26 -19.8067 2.00000 27 -19.7847 2.00000 28 -19.7803 2.00000 29 -19.6908 2.00000 30 -19.6883 2.00000 31 -19.6830 2.00000 32 -19.6629 2.00000 33 -19.6574 2.00000 34 -19.6414 2.00000 35 -19.6328 2.00000 36 -19.6248 2.00000 37 -19.4098 2.00000 38 -19.3830 2.00000 39 -19.3680 2.00000 40 -19.3618 2.00000 41 -19.3365 2.00000 42 -19.3208 2.00000 43 -19.2994 2.00000 44 -19.2937 2.00000 45 -19.2800 2.00000 46 -19.2711 2.00000 47 -19.2410 2.00000 48 -19.2081 2.00000 49 -19.1844 2.00000 50 -19.1670 2.00000 51 -19.0994 2.00000 52 -19.0716 2.00000 53 -19.0645 2.00000 54 -19.0628 2.00000 55 -19.0125 2.00000 56 -19.0055 2.00000 57 -19.0037 2.00000 58 -18.9954 2.00000 59 -18.9696 2.00000 60 -18.9489 2.00000 61 -18.9132 2.00000 62 -18.8892 2.00000 63 -13.5262 2.00000 64 -13.5250 2.00000 65 -12.9895 2.00000 66 -12.9853 2.00000 67 -12.9006 2.00000 68 -12.8993 2.00000 69 -12.8553 2.00000 70 -12.8517 2.00000 71 -11.7164 2.00000 72 -11.7156 2.00000 73 -11.7143 2.00000 74 -11.7138 2.00000 75 -11.6885 2.00000 76 -11.6882 2.00000 77 -11.3877 2.00000 78 -11.3830 2.00000 79 -11.3604 2.00000 80 -11.3595 2.00000 81 -11.3563 2.00000 82 -11.3528 2.00000 83 -11.3401 2.00000 84 -11.3377 2.00000 85 -11.3117 2.00000 86 -11.3104 2.00000 87 -11.2843 2.00000 88 -11.2797 2.00000 89 -11.2583 2.00000 90 -11.2546 2.00000 91 -11.2543 2.00000 92 -11.2524 2.00000 93 -11.2430 2.00000 94 -11.2411 2.00000 95 -9.5948 2.00000 96 -9.4208 2.00000 97 -9.3798 2.00000 98 -9.2367 2.00000 99 -9.2064 2.00000 100 -9.0301 2.00000 101 -9.0159 2.00000 102 -8.7896 2.00000 103 -8.1212 2.00000 104 -8.0005 2.00000 105 -7.9411 2.00000 106 -7.8695 2.00000 107 -7.8349 2.00000 108 -7.8162 2.00000 109 -7.7693 2.00000 110 -7.7501 2.00000 111 -7.7403 2.00000 112 -7.6046 2.00000 113 -7.5911 2.00000 114 -7.5910 2.00000 115 -7.5847 2.00000 116 -7.5627 2.00000 117 -7.5176 2.00000 118 -7.4999 2.00000 119 -7.4543 2.00000 120 -7.4288 2.00000 121 -7.3788 2.00000 122 -7.3561 2.00000 123 -7.3227 2.00000 124 -7.2244 2.00000 125 -7.1181 2.00000 126 -7.1123 2.00000 127 -7.0980 2.00000 128 -7.0311 2.00000 129 -6.9490 2.00000 130 -6.8795 2.00000 131 -6.7455 2.00000 132 -6.7393 2.00000 133 -6.7393 2.00000 134 -6.6901 2.00000 135 -6.6551 2.00000 136 -6.6494 2.00000 137 -6.5695 2.00000 138 -6.5283 2.00000 139 -6.5012 2.00000 140 -6.3789 2.00000 141 -6.3719 2.00000 142 -6.3535 2.00000 143 -6.2430 2.00000 144 -6.2266 2.00000 145 -6.1015 2.00000 146 -6.0630 2.00000 147 -5.8833 2.00000 148 -5.8768 2.00000 149 -5.5123 2.00000 150 -5.4142 2.00000 151 -5.3686 2.00000 152 -5.2994 2.00000 153 -5.0859 2.00000 154 -5.0640 2.00000 155 -4.9941 2.00000 156 -4.9842 2.00000 157 -4.9223 2.00000 158 -4.8221 2.00000 159 -4.7501 2.00000 160 -4.6950 2.00000 161 -4.6360 2.00000 162 -4.5847 2.00000 163 -4.5711 2.00000 164 -4.5112 2.00000 165 -4.4932 2.00000 166 -4.4802 2.00000 167 -4.3099 2.00000 168 -4.2774 2.00000 169 -3.9675 2.00000 170 -3.8461 2.00000 171 -3.8307 2.00000 172 -3.7880 2.00000 173 -3.7524 2.00000 174 -3.7469 2.00000 175 -3.6510 2.00000 176 -3.6267 2.00000 177 -3.6121 2.00000 178 -3.5567 2.00000 179 -3.5357 2.00000 180 -3.5287 2.00000 181 -3.4315 2.00000 182 -3.3962 2.00000 183 -3.3754 2.00000 184 -3.3608 2.00000 185 -3.3297 2.00000 186 -3.3054 2.00000 187 -3.2905 2.00000 188 -3.2795 2.00000 189 -3.2400 2.00000 190 -3.2285 2.00000 191 -3.1865 2.00000 192 -3.1418 2.00000 193 -3.1154 2.00000 194 -3.0678 2.00000 195 -3.0400 2.00000 196 -3.0090 2.00000 197 -2.9958 2.00000 198 -2.9446 2.00000 199 -2.9310 2.00000 200 -2.8593 2.00000 201 -2.8544 2.00000 202 -2.8057 2.00000 203 -2.7305 2.00000 204 -2.7224 2.00000 205 -2.7182 2.00000 206 -2.6904 2.00000 207 -2.6845 2.00000 208 -2.6439 2.00000 209 -2.5673 2.00000 210 -2.5152 2.00000 211 -2.4479 2.00000 212 -2.4079 2.00000 213 -2.3610 2.00000 214 -2.3575 2.00000 215 -2.3442 2.00000 216 -2.3302 2.00000 217 -2.3219 2.00000 218 -2.2317 2.00000 219 -2.2078 2.00000 220 -2.1718 2.00000 221 -2.0807 2.00000 222 -2.0647 2.00000 223 -2.0630 2.00000 224 -1.9387 2.00000 225 -1.9325 2.00000 226 -1.9182 2.00000 227 -1.9009 2.00000 228 -1.8739 2.00000 229 -1.6857 2.00000 230 -1.6735 2.00000 231 -1.6643 2.00000 232 -1.6597 2.00000 233 -1.6485 2.00000 234 -1.5936 2.00000 235 -1.5446 2.00000 236 -1.5394 2.00000 237 -1.4433 2.00000 238 -1.4228 2.00000 239 -1.4123 2.00000 240 -1.3736 2.00000 241 -1.3516 2.00000 242 -1.3005 2.00000 243 -1.2953 2.00000 244 -1.2933 2.00000 245 -1.2645 2.00000 246 -1.2425 2.00000 247 -1.1999 2.00000 248 -1.1927 2.00000 249 -1.1906 2.00000 250 -1.1602 2.00000 251 -1.1426 2.00000 252 -1.1209 2.00000 253 -1.1126 2.00000 254 -1.0961 2.00000 255 -1.0647 2.00000 256 -1.0460 2.00000 257 -1.0423 2.00000 258 -1.0341 2.00000 259 -1.0124 2.00000 260 -1.0119 2.00000 261 -1.0079 2.00000 262 -0.9979 2.00000 263 -0.9494 2.00000 264 -0.9485 2.00000 265 -0.9391 2.00000 266 -0.9280 2.00000 267 -0.9271 2.00000 268 -0.8802 2.00000 269 -0.8662 2.00000 270 -0.8530 2.00000 271 -0.8466 2.00000 272 -0.8332 2.00000 273 -0.8054 2.00000 274 -0.7639 2.00000 275 -0.7174 2.00000 276 -0.7055 2.00000 277 -0.6948 2.00000 278 -0.6570 2.00000 279 -0.5095 2.00000 280 -0.4949 2.00000 281 5.0115 0.00000 282 5.1817 0.00000 283 5.2530 0.00000 284 5.7885 0.00000 285 6.3561 0.00000 286 6.4321 0.00000 287 6.6485 0.00000 288 6.7144 0.00000 289 6.7981 0.00000 290 6.8876 0.00000 291 6.9129 0.00000 292 6.9553 0.00000 293 7.0634 0.00000 294 7.1642 0.00000 295 7.1761 0.00000 296 7.1943 0.00000 297 7.2178 0.00000 298 7.2727 0.00000 299 7.2980 0.00000 300 7.3563 0.00000 301 7.4137 0.00000 302 7.5545 0.00000 303 7.5638 0.00000 304 7.5934 0.00000 305 7.6585 0.00000 306 7.6775 0.00000 307 7.6881 0.00000 308 7.7201 0.00000 309 7.7290 0.00000 310 7.7375 0.00000 311 7.8219 0.00000 312 7.8298 0.00000 313 7.8327 0.00000 314 7.8685 0.00000 315 7.8774 0.00000 316 7.9299 0.00000 317 7.9525 0.00000 318 7.9528 0.00000 319 7.9669 0.00000 320 8.0685 0.00000 321 8.0705 0.00000 322 8.1057 0.00000 323 8.2178 0.00000 324 8.2438 0.00000 325 8.2601 0.00000 326 8.2709 0.00000 327 8.3031 0.00000 328 8.3054 0.00000 329 8.4023 0.00000 330 8.4303 0.00000 331 8.4381 0.00000 332 8.4974 0.00000 333 8.5244 0.00000 334 8.5523 0.00000 335 8.5537 0.00000 336 8.5676 0.00000 337 8.5978 0.00000 338 8.6016 0.00000 339 8.6578 0.00000 340 8.6646 0.00000 341 8.7075 0.00000 342 8.7079 0.00000 343 8.7414 0.00000 344 8.8488 0.00000 345 8.8525 0.00000 346 8.8572 0.00000 347 8.8621 0.00000 348 8.8937 0.00000 349 8.9366 0.00000 350 9.0184 0.00000 351 9.0247 0.00000 352 9.0330 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2139 2.00000 2 -28.2139 2.00000 3 -27.8544 2.00000 4 -27.8543 2.00000 5 -27.7691 2.00000 6 -27.7691 2.00000 7 -27.7628 2.00000 8 -27.7627 2.00000 9 -23.5682 2.00000 10 -23.5594 2.00000 11 -23.5031 2.00000 12 -23.5003 2.00000 13 -23.2569 2.00000 14 -23.2513 2.00000 15 -23.1970 2.00000 16 -23.1925 2.00000 17 -20.0866 2.00000 18 -20.0476 2.00000 19 -20.0348 2.00000 20 -19.9784 2.00000 21 -19.9210 2.00000 22 -19.9093 2.00000 23 -19.8751 2.00000 24 -19.8736 2.00000 25 -19.8216 2.00000 26 -19.8146 2.00000 27 -19.7819 2.00000 28 -19.7789 2.00000 29 -19.6922 2.00000 30 -19.6876 2.00000 31 -19.6816 2.00000 32 -19.6766 2.00000 33 -19.6612 2.00000 34 -19.6370 2.00000 35 -19.6313 2.00000 36 -19.6186 2.00000 37 -19.4104 2.00000 38 -19.3788 2.00000 39 -19.3694 2.00000 40 -19.3575 2.00000 41 -19.3280 2.00000 42 -19.3276 2.00000 43 -19.2997 2.00000 44 -19.2962 2.00000 45 -19.2791 2.00000 46 -19.2681 2.00000 47 -19.2290 2.00000 48 -19.2162 2.00000 49 -19.1999 2.00000 50 -19.1594 2.00000 51 -19.0978 2.00000 52 -19.0746 2.00000 53 -19.0663 2.00000 54 -19.0631 2.00000 55 -19.0114 2.00000 56 -19.0071 2.00000 57 -19.0067 2.00000 58 -18.9968 2.00000 59 -18.9686 2.00000 60 -18.9487 2.00000 61 -18.9134 2.00000 62 -18.8890 2.00000 63 -13.5282 2.00000 64 -13.5277 2.00000 65 -12.9915 2.00000 66 -12.9866 2.00000 67 -12.8930 2.00000 68 -12.8922 2.00000 69 -12.8556 2.00000 70 -12.8511 2.00000 71 -11.7169 2.00000 72 -11.7163 2.00000 73 -11.7151 2.00000 74 -11.7135 2.00000 75 -11.6907 2.00000 76 -11.6901 2.00000 77 -11.3883 2.00000 78 -11.3833 2.00000 79 -11.3614 2.00000 80 -11.3591 2.00000 81 -11.3563 2.00000 82 -11.3533 2.00000 83 -11.3404 2.00000 84 -11.3389 2.00000 85 -11.3120 2.00000 86 -11.3095 2.00000 87 -11.2844 2.00000 88 -11.2798 2.00000 89 -11.2571 2.00000 90 -11.2550 2.00000 91 -11.2550 2.00000 92 -11.2528 2.00000 93 -11.2433 2.00000 94 -11.2408 2.00000 95 -9.5516 2.00000 96 -9.3660 2.00000 97 -9.3434 2.00000 98 -9.2678 2.00000 99 -9.1722 2.00000 100 -9.0688 2.00000 101 -9.0502 2.00000 102 -8.8930 2.00000 103 -8.0876 2.00000 104 -8.0516 2.00000 105 -7.9990 2.00000 106 -7.8523 2.00000 107 -7.8416 2.00000 108 -7.8124 2.00000 109 -7.7697 2.00000 110 -7.7425 2.00000 111 -7.7120 2.00000 112 -7.6376 2.00000 113 -7.6317 2.00000 114 -7.5945 2.00000 115 -7.5798 2.00000 116 -7.5472 2.00000 117 -7.5189 2.00000 118 -7.4858 2.00000 119 -7.4396 2.00000 120 -7.4271 2.00000 121 -7.4183 2.00000 122 -7.3110 2.00000 123 -7.2934 2.00000 124 -7.2199 2.00000 125 -7.1925 2.00000 126 -7.0995 2.00000 127 -7.0287 2.00000 128 -7.0077 2.00000 129 -6.8632 2.00000 130 -6.8552 2.00000 131 -6.8120 2.00000 132 -6.7732 2.00000 133 -6.7074 2.00000 134 -6.6990 2.00000 135 -6.6809 2.00000 136 -6.6423 2.00000 137 -6.5295 2.00000 138 -6.4889 2.00000 139 -6.4601 2.00000 140 -6.4246 2.00000 141 -6.4097 2.00000 142 -6.3001 2.00000 143 -6.2931 2.00000 144 -6.2672 2.00000 145 -6.0887 2.00000 146 -6.0759 2.00000 147 -5.8936 2.00000 148 -5.8561 2.00000 149 -5.5011 2.00000 150 -5.4325 2.00000 151 -5.3072 2.00000 152 -5.2863 2.00000 153 -5.1197 2.00000 154 -5.0499 2.00000 155 -5.0020 2.00000 156 -4.9891 2.00000 157 -4.9517 2.00000 158 -4.8061 2.00000 159 -4.7117 2.00000 160 -4.6789 2.00000 161 -4.6621 2.00000 162 -4.6289 2.00000 163 -4.5959 2.00000 164 -4.5047 2.00000 165 -4.4614 2.00000 166 -4.4268 2.00000 167 -4.3869 2.00000 168 -4.3586 2.00000 169 -3.9270 2.00000 170 -3.9111 2.00000 171 -3.8626 2.00000 172 -3.7630 2.00000 173 -3.7291 2.00000 174 -3.7065 2.00000 175 -3.6245 2.00000 176 -3.6042 2.00000 177 -3.5364 2.00000 178 -3.4717 2.00000 179 -3.4683 2.00000 180 -3.4518 2.00000 181 -3.4416 2.00000 182 -3.3772 2.00000 183 -3.3502 2.00000 184 -3.3428 2.00000 185 -3.3157 2.00000 186 -3.3111 2.00000 187 -3.2766 2.00000 188 -3.2606 2.00000 189 -3.2552 2.00000 190 -3.2182 2.00000 191 -3.2015 2.00000 192 -3.1820 2.00000 193 -3.1503 2.00000 194 -3.0927 2.00000 195 -3.0800 2.00000 196 -3.0415 2.00000 197 -3.0150 2.00000 198 -3.0056 2.00000 199 -2.9440 2.00000 200 -2.9146 2.00000 201 -2.8752 2.00000 202 -2.7983 2.00000 203 -2.7794 2.00000 204 -2.7663 2.00000 205 -2.7533 2.00000 206 -2.7504 2.00000 207 -2.6821 2.00000 208 -2.6680 2.00000 209 -2.5442 2.00000 210 -2.5289 2.00000 211 -2.4372 2.00000 212 -2.3956 2.00000 213 -2.3807 2.00000 214 -2.3659 2.00000 215 -2.3296 2.00000 216 -2.3288 2.00000 217 -2.2860 2.00000 218 -2.1654 2.00000 219 -2.1568 2.00000 220 -2.1276 2.00000 221 -2.0835 2.00000 222 -2.0785 2.00000 223 -2.0151 2.00000 224 -1.9334 2.00000 225 -1.9104 2.00000 226 -1.9091 2.00000 227 -1.9081 2.00000 228 -1.9020 2.00000 229 -1.6722 2.00000 230 -1.6586 2.00000 231 -1.6547 2.00000 232 -1.6503 2.00000 233 -1.6407 2.00000 234 -1.6192 2.00000 235 -1.5675 2.00000 236 -1.5539 2.00000 237 -1.4543 2.00000 238 -1.4347 2.00000 239 -1.4076 2.00000 240 -1.3534 2.00000 241 -1.3322 2.00000 242 -1.3027 2.00000 243 -1.3022 2.00000 244 -1.2816 2.00000 245 -1.2638 2.00000 246 -1.2389 2.00000 247 -1.2114 2.00000 248 -1.2041 2.00000 249 -1.1813 2.00000 250 -1.1487 2.00000 251 -1.1356 2.00000 252 -1.1081 2.00000 253 -1.1014 2.00000 254 -1.0858 2.00000 255 -1.0766 2.00000 256 -1.0624 2.00000 257 -1.0481 2.00000 258 -1.0421 2.00000 259 -1.0410 2.00000 260 -1.0038 2.00000 261 -0.9989 2.00000 262 -0.9956 2.00000 263 -0.9706 2.00000 264 -0.9648 2.00000 265 -0.9611 2.00000 266 -0.9524 2.00000 267 -0.9099 2.00000 268 -0.9020 2.00000 269 -0.8976 2.00000 270 -0.8549 2.00000 271 -0.8399 2.00000 272 -0.8111 2.00000 273 -0.7988 2.00000 274 -0.7980 2.00000 275 -0.7293 2.00000 276 -0.7052 2.00000 277 -0.6967 2.00000 278 -0.6933 2.00000 279 -0.5077 2.00000 280 -0.4854 2.00000 281 5.0376 0.00000 282 5.2548 0.00000 283 6.0095 0.00000 284 6.0260 0.00000 285 6.1232 0.00000 286 6.2361 0.00000 287 6.3894 0.00000 288 6.5853 0.00000 289 6.5891 0.00000 290 6.6530 0.00000 291 6.8534 0.00000 292 6.8561 0.00000 293 6.9051 0.00000 294 6.9813 0.00000 295 7.1033 0.00000 296 7.1467 0.00000 297 7.1805 0.00000 298 7.2121 0.00000 299 7.2309 0.00000 300 7.4035 0.00000 301 7.4252 0.00000 302 7.4672 0.00000 303 7.5209 0.00000 304 7.5741 0.00000 305 7.6212 0.00000 306 7.6451 0.00000 307 7.6877 0.00000 308 7.7081 0.00000 309 7.7816 0.00000 310 7.8509 0.00000 311 7.8553 0.00000 312 7.8821 0.00000 313 7.8878 0.00000 314 7.8961 0.00000 315 7.9347 0.00000 316 7.9743 0.00000 317 8.0293 0.00000 318 8.0778 0.00000 319 8.0816 0.00000 320 8.1164 0.00000 321 8.1833 0.00000 322 8.1886 0.00000 323 8.2202 0.00000 324 8.2346 0.00000 325 8.3104 0.00000 326 8.3308 0.00000 327 8.3502 0.00000 328 8.3921 0.00000 329 8.4006 0.00000 330 8.4152 0.00000 331 8.4209 0.00000 332 8.5408 0.00000 333 8.5743 0.00000 334 8.5777 0.00000 335 8.5933 0.00000 336 8.6285 0.00000 337 8.6362 0.00000 338 8.6903 0.00000 339 8.6926 0.00000 340 8.7156 0.00000 341 8.7277 0.00000 342 8.7636 0.00000 343 8.7805 0.00000 344 8.8008 0.00000 345 8.8900 0.00000 346 8.9074 0.00000 347 8.9246 0.00000 348 8.9255 0.00000 349 8.9570 0.00000 350 8.9590 0.00000 351 9.0381 0.00000 352 9.0421 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2139 2.00000 2 -28.2139 2.00000 3 -27.8544 2.00000 4 -27.8544 2.00000 5 -27.7691 2.00000 6 -27.7691 2.00000 7 -27.7628 2.00000 8 -27.7628 2.00000 9 -23.5674 2.00000 10 -23.5602 2.00000 11 -23.5039 2.00000 12 -23.4995 2.00000 13 -23.2574 2.00000 14 -23.2509 2.00000 15 -23.1966 2.00000 16 -23.1930 2.00000 17 -20.0864 2.00000 18 -20.0475 2.00000 19 -20.0351 2.00000 20 -19.9788 2.00000 21 -19.9192 2.00000 22 -19.9079 2.00000 23 -19.8762 2.00000 24 -19.8759 2.00000 25 -19.8191 2.00000 26 -19.8147 2.00000 27 -19.7817 2.00000 28 -19.7813 2.00000 29 -19.6910 2.00000 30 -19.6898 2.00000 31 -19.6842 2.00000 32 -19.6733 2.00000 33 -19.6597 2.00000 34 -19.6369 2.00000 35 -19.6342 2.00000 36 -19.6166 2.00000 37 -19.4077 2.00000 38 -19.3808 2.00000 39 -19.3694 2.00000 40 -19.3589 2.00000 41 -19.3321 2.00000 42 -19.3239 2.00000 43 -19.2983 2.00000 44 -19.2975 2.00000 45 -19.2786 2.00000 46 -19.2676 2.00000 47 -19.2350 2.00000 48 -19.2117 2.00000 49 -19.1925 2.00000 50 -19.1649 2.00000 51 -19.0986 2.00000 52 -19.0743 2.00000 53 -19.0668 2.00000 54 -19.0624 2.00000 55 -19.0120 2.00000 56 -19.0079 2.00000 57 -19.0059 2.00000 58 -18.9960 2.00000 59 -18.9688 2.00000 60 -18.9485 2.00000 61 -18.9133 2.00000 62 -18.8893 2.00000 63 -13.5281 2.00000 64 -13.5279 2.00000 65 -12.9893 2.00000 66 -12.9889 2.00000 67 -12.8928 2.00000 68 -12.8924 2.00000 69 -12.8532 2.00000 70 -12.8531 2.00000 71 -11.7170 2.00000 72 -11.7166 2.00000 73 -11.7145 2.00000 74 -11.7139 2.00000 75 -11.6905 2.00000 76 -11.6903 2.00000 77 -11.3862 2.00000 78 -11.3862 2.00000 79 -11.3617 2.00000 80 -11.3615 2.00000 81 -11.3520 2.00000 82 -11.3519 2.00000 83 -11.3414 2.00000 84 -11.3409 2.00000 85 -11.3106 2.00000 86 -11.3105 2.00000 87 -11.2821 2.00000 88 -11.2820 2.00000 89 -11.2562 2.00000 90 -11.2559 2.00000 91 -11.2543 2.00000 92 -11.2541 2.00000 93 -11.2420 2.00000 94 -11.2419 2.00000 95 -9.5513 2.00000 96 -9.3656 2.00000 97 -9.3426 2.00000 98 -9.2607 2.00000 99 -9.1740 2.00000 100 -9.0773 2.00000 101 -9.0528 2.00000 102 -8.8880 2.00000 103 -8.0874 2.00000 104 -8.0497 2.00000 105 -8.0011 2.00000 106 -7.8594 2.00000 107 -7.8474 2.00000 108 -7.7923 2.00000 109 -7.7690 2.00000 110 -7.7397 2.00000 111 -7.7053 2.00000 112 -7.6919 2.00000 113 -7.6393 2.00000 114 -7.5699 2.00000 115 -7.5534 2.00000 116 -7.5317 2.00000 117 -7.5127 2.00000 118 -7.5096 2.00000 119 -7.4413 2.00000 120 -7.4202 2.00000 121 -7.4060 2.00000 122 -7.3135 2.00000 123 -7.3065 2.00000 124 -7.2206 2.00000 125 -7.2058 2.00000 126 -7.0906 2.00000 127 -7.0254 2.00000 128 -7.0043 2.00000 129 -6.8805 2.00000 130 -6.8494 2.00000 131 -6.8112 2.00000 132 -6.7860 2.00000 133 -6.7061 2.00000 134 -6.6822 2.00000 135 -6.6783 2.00000 136 -6.6676 2.00000 137 -6.5161 2.00000 138 -6.4654 2.00000 139 -6.4521 2.00000 140 -6.4478 2.00000 141 -6.4062 2.00000 142 -6.2933 2.00000 143 -6.2888 2.00000 144 -6.2852 2.00000 145 -6.0873 2.00000 146 -6.0752 2.00000 147 -5.8840 2.00000 148 -5.8669 2.00000 149 -5.4780 2.00000 150 -5.4416 2.00000 151 -5.3123 2.00000 152 -5.3049 2.00000 153 -5.0835 2.00000 154 -5.0780 2.00000 155 -5.0218 2.00000 156 -4.9893 2.00000 157 -4.8825 2.00000 158 -4.8667 2.00000 159 -4.6849 2.00000 160 -4.6690 2.00000 161 -4.6619 2.00000 162 -4.6420 2.00000 163 -4.5632 2.00000 164 -4.5543 2.00000 165 -4.4611 2.00000 166 -4.4321 2.00000 167 -4.3918 2.00000 168 -4.3543 2.00000 169 -3.9306 2.00000 170 -3.9184 2.00000 171 -3.8523 2.00000 172 -3.7458 2.00000 173 -3.7288 2.00000 174 -3.7168 2.00000 175 -3.6323 2.00000 176 -3.5923 2.00000 177 -3.5203 2.00000 178 -3.4794 2.00000 179 -3.4718 2.00000 180 -3.4633 2.00000 181 -3.4555 2.00000 182 -3.3661 2.00000 183 -3.3509 2.00000 184 -3.3467 2.00000 185 -3.3244 2.00000 186 -3.2912 2.00000 187 -3.2895 2.00000 188 -3.2616 2.00000 189 -3.2372 2.00000 190 -3.2159 2.00000 191 -3.1987 2.00000 192 -3.1750 2.00000 193 -3.1623 2.00000 194 -3.0699 2.00000 195 -3.0666 2.00000 196 -3.0590 2.00000 197 -3.0041 2.00000 198 -2.9935 2.00000 199 -2.9230 2.00000 200 -2.9199 2.00000 201 -2.8692 2.00000 202 -2.8680 2.00000 203 -2.7859 2.00000 204 -2.7734 2.00000 205 -2.7512 2.00000 206 -2.7267 2.00000 207 -2.6874 2.00000 208 -2.6768 2.00000 209 -2.5374 2.00000 210 -2.5085 2.00000 211 -2.4321 2.00000 212 -2.4001 2.00000 213 -2.3769 2.00000 214 -2.3716 2.00000 215 -2.3338 2.00000 216 -2.3149 2.00000 217 -2.2945 2.00000 218 -2.1815 2.00000 219 -2.1760 2.00000 220 -2.1024 2.00000 221 -2.0831 2.00000 222 -2.0764 2.00000 223 -2.0213 2.00000 224 -1.9290 2.00000 225 -1.9263 2.00000 226 -1.9199 2.00000 227 -1.9135 2.00000 228 -1.8938 2.00000 229 -1.6790 2.00000 230 -1.6544 2.00000 231 -1.6480 2.00000 232 -1.6473 2.00000 233 -1.6342 2.00000 234 -1.6136 2.00000 235 -1.5735 2.00000 236 -1.5398 2.00000 237 -1.4643 2.00000 238 -1.4324 2.00000 239 -1.4075 2.00000 240 -1.3538 2.00000 241 -1.3347 2.00000 242 -1.3108 2.00000 243 -1.2969 2.00000 244 -1.2809 2.00000 245 -1.2554 2.00000 246 -1.2441 2.00000 247 -1.2353 2.00000 248 -1.1868 2.00000 249 -1.1727 2.00000 250 -1.1499 2.00000 251 -1.1350 2.00000 252 -1.1299 2.00000 253 -1.1124 2.00000 254 -1.1009 2.00000 255 -1.0923 2.00000 256 -1.0552 2.00000 257 -1.0442 2.00000 258 -1.0175 2.00000 259 -1.0077 2.00000 260 -1.0047 2.00000 261 -0.9791 2.00000 262 -0.9738 2.00000 263 -0.9663 2.00000 264 -0.9632 2.00000 265 -0.9571 2.00000 266 -0.9422 2.00000 267 -0.9419 2.00000 268 -0.9221 2.00000 269 -0.8828 2.00000 270 -0.8656 2.00000 271 -0.8364 2.00000 272 -0.8332 2.00000 273 -0.8007 2.00000 274 -0.7952 2.00000 275 -0.7572 2.00000 276 -0.7162 2.00000 277 -0.6984 2.00000 278 -0.6452 2.00000 279 -0.5089 2.00000 280 -0.5001 2.00000 281 5.2101 0.00000 282 5.5033 0.00000 283 5.5780 0.00000 284 5.6588 0.00000 285 6.1873 0.00000 286 6.2450 0.00000 287 6.4142 0.00000 288 6.5626 0.00000 289 6.5694 0.00000 290 6.7089 0.00000 291 6.8908 0.00000 292 6.9008 0.00000 293 7.0103 0.00000 294 7.1310 0.00000 295 7.1508 0.00000 296 7.1705 0.00000 297 7.2108 0.00000 298 7.2889 0.00000 299 7.3304 0.00000 300 7.3414 0.00000 301 7.4283 0.00000 302 7.4625 0.00000 303 7.4695 0.00000 304 7.6233 0.00000 305 7.6242 0.00000 306 7.6413 0.00000 307 7.7029 0.00000 308 7.7198 0.00000 309 7.7330 0.00000 310 7.7600 0.00000 311 7.8387 0.00000 312 7.8663 0.00000 313 7.8742 0.00000 314 7.9186 0.00000 315 7.9474 0.00000 316 7.9873 0.00000 317 8.0150 0.00000 318 8.0180 0.00000 319 8.0725 0.00000 320 8.1029 0.00000 321 8.1485 0.00000 322 8.1989 0.00000 323 8.2422 0.00000 324 8.2423 0.00000 325 8.2800 0.00000 326 8.3011 0.00000 327 8.3388 0.00000 328 8.3392 0.00000 329 8.3889 0.00000 330 8.4172 0.00000 331 8.4491 0.00000 332 8.4641 0.00000 333 8.4682 0.00000 334 8.5484 0.00000 335 8.5824 0.00000 336 8.6114 0.00000 337 8.6353 0.00000 338 8.6539 0.00000 339 8.6657 0.00000 340 8.7294 0.00000 341 8.7514 0.00000 342 8.7972 0.00000 343 8.8402 0.00000 344 8.8739 0.00000 345 8.8913 0.00000 346 8.9165 0.00000 347 8.9619 0.00000 348 8.9667 0.00000 349 8.9707 0.00000 350 9.0080 0.00000 351 9.0333 0.00000 352 9.0657 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2139 2.00000 2 -28.2139 2.00000 3 -27.8544 2.00000 4 -27.8543 2.00000 5 -27.7691 2.00000 6 -27.7691 2.00000 7 -27.7628 2.00000 8 -27.7627 2.00000 9 -23.5667 2.00000 10 -23.5610 2.00000 11 -23.5047 2.00000 12 -23.4987 2.00000 13 -23.2578 2.00000 14 -23.2504 2.00000 15 -23.1961 2.00000 16 -23.1934 2.00000 17 -20.0867 2.00000 18 -20.0477 2.00000 19 -20.0346 2.00000 20 -19.9778 2.00000 21 -19.9177 2.00000 22 -19.9090 2.00000 23 -19.8805 2.00000 24 -19.8745 2.00000 25 -19.8161 2.00000 26 -19.8149 2.00000 27 -19.7829 2.00000 28 -19.7817 2.00000 29 -19.6912 2.00000 30 -19.6890 2.00000 31 -19.6872 2.00000 32 -19.6704 2.00000 33 -19.6591 2.00000 34 -19.6395 2.00000 35 -19.6346 2.00000 36 -19.6147 2.00000 37 -19.4047 2.00000 38 -19.3825 2.00000 39 -19.3695 2.00000 40 -19.3603 2.00000 41 -19.3367 2.00000 42 -19.3208 2.00000 43 -19.2998 2.00000 44 -19.2949 2.00000 45 -19.2784 2.00000 46 -19.2675 2.00000 47 -19.2405 2.00000 48 -19.2040 2.00000 49 -19.1898 2.00000 50 -19.1687 2.00000 51 -19.0990 2.00000 52 -19.0743 2.00000 53 -19.0673 2.00000 54 -19.0625 2.00000 55 -19.0125 2.00000 56 -19.0089 2.00000 57 -19.0047 2.00000 58 -18.9952 2.00000 59 -18.9689 2.00000 60 -18.9483 2.00000 61 -18.9132 2.00000 62 -18.8895 2.00000 63 -13.5285 2.00000 64 -13.5275 2.00000 65 -12.9911 2.00000 66 -12.9869 2.00000 67 -12.8934 2.00000 68 -12.8916 2.00000 69 -12.8556 2.00000 70 -12.8508 2.00000 71 -11.7169 2.00000 72 -11.7166 2.00000 73 -11.7157 2.00000 74 -11.7128 2.00000 75 -11.6906 2.00000 76 -11.6903 2.00000 77 -11.3882 2.00000 78 -11.3835 2.00000 79 -11.3611 2.00000 80 -11.3595 2.00000 81 -11.3569 2.00000 82 -11.3527 2.00000 83 -11.3413 2.00000 84 -11.3383 2.00000 85 -11.3116 2.00000 86 -11.3103 2.00000 87 -11.2847 2.00000 88 -11.2794 2.00000 89 -11.2573 2.00000 90 -11.2557 2.00000 91 -11.2546 2.00000 92 -11.2526 2.00000 93 -11.2433 2.00000 94 -11.2407 2.00000 95 -9.5509 2.00000 96 -9.3651 2.00000 97 -9.3415 2.00000 98 -9.2529 2.00000 99 -9.1780 2.00000 100 -9.0807 2.00000 101 -9.0596 2.00000 102 -8.8831 2.00000 103 -8.0886 2.00000 104 -8.0484 2.00000 105 -8.0017 2.00000 106 -7.8711 2.00000 107 -7.8358 2.00000 108 -7.7934 2.00000 109 -7.7689 2.00000 110 -7.7414 2.00000 111 -7.7321 2.00000 112 -7.6412 2.00000 113 -7.6405 2.00000 114 -7.5907 2.00000 115 -7.5708 2.00000 116 -7.5334 2.00000 117 -7.5092 2.00000 118 -7.4708 2.00000 119 -7.4379 2.00000 120 -7.4284 2.00000 121 -7.4056 2.00000 122 -7.3318 2.00000 123 -7.3075 2.00000 124 -7.2394 2.00000 125 -7.1897 2.00000 126 -7.0809 2.00000 127 -7.0229 2.00000 128 -6.9926 2.00000 129 -6.8898 2.00000 130 -6.8714 2.00000 131 -6.8041 2.00000 132 -6.7466 2.00000 133 -6.7409 2.00000 134 -6.7407 2.00000 135 -6.6624 2.00000 136 -6.6368 2.00000 137 -6.4973 2.00000 138 -6.4634 2.00000 139 -6.4551 2.00000 140 -6.4491 2.00000 141 -6.4047 2.00000 142 -6.3122 2.00000 143 -6.2924 2.00000 144 -6.2672 2.00000 145 -6.1007 2.00000 146 -6.0583 2.00000 147 -5.8793 2.00000 148 -5.8772 2.00000 149 -5.4928 2.00000 150 -5.3850 2.00000 151 -5.3493 2.00000 152 -5.3018 2.00000 153 -5.1020 2.00000 154 -5.0677 2.00000 155 -5.0264 2.00000 156 -4.9804 2.00000 157 -4.9413 2.00000 158 -4.7996 2.00000 159 -4.6869 2.00000 160 -4.6619 2.00000 161 -4.6575 2.00000 162 -4.6499 2.00000 163 -4.6006 2.00000 164 -4.5390 2.00000 165 -4.4546 2.00000 166 -4.4400 2.00000 167 -4.3881 2.00000 168 -4.3599 2.00000 169 -3.9304 2.00000 170 -3.9108 2.00000 171 -3.8674 2.00000 172 -3.7499 2.00000 173 -3.7399 2.00000 174 -3.6889 2.00000 175 -3.6177 2.00000 176 -3.5799 2.00000 177 -3.5049 2.00000 178 -3.5043 2.00000 179 -3.4837 2.00000 180 -3.4668 2.00000 181 -3.4383 2.00000 182 -3.3973 2.00000 183 -3.3617 2.00000 184 -3.3323 2.00000 185 -3.2908 2.00000 186 -3.2874 2.00000 187 -3.2829 2.00000 188 -3.2520 2.00000 189 -3.2373 2.00000 190 -3.2177 2.00000 191 -3.2139 2.00000 192 -3.1711 2.00000 193 -3.1631 2.00000 194 -3.0916 2.00000 195 -3.0876 2.00000 196 -3.0696 2.00000 197 -2.9996 2.00000 198 -2.9693 2.00000 199 -2.9352 2.00000 200 -2.9045 2.00000 201 -2.8632 2.00000 202 -2.8565 2.00000 203 -2.7966 2.00000 204 -2.7742 2.00000 205 -2.7545 2.00000 206 -2.7093 2.00000 207 -2.6839 2.00000 208 -2.6706 2.00000 209 -2.5735 2.00000 210 -2.4920 2.00000 211 -2.4182 2.00000 212 -2.4175 2.00000 213 -2.3764 2.00000 214 -2.3556 2.00000 215 -2.3430 2.00000 216 -2.3147 2.00000 217 -2.2938 2.00000 218 -2.1894 2.00000 219 -2.1503 2.00000 220 -2.1154 2.00000 221 -2.0930 2.00000 222 -2.0845 2.00000 223 -2.0239 2.00000 224 -1.9513 2.00000 225 -1.9182 2.00000 226 -1.9118 2.00000 227 -1.9093 2.00000 228 -1.9073 2.00000 229 -1.6764 2.00000 230 -1.6609 2.00000 231 -1.6435 2.00000 232 -1.6422 2.00000 233 -1.6225 2.00000 234 -1.6159 2.00000 235 -1.5656 2.00000 236 -1.5374 2.00000 237 -1.4523 2.00000 238 -1.4387 2.00000 239 -1.4025 2.00000 240 -1.3869 2.00000 241 -1.3286 2.00000 242 -1.3174 2.00000 243 -1.3068 2.00000 244 -1.2975 2.00000 245 -1.2814 2.00000 246 -1.2545 2.00000 247 -1.1989 2.00000 248 -1.1955 2.00000 249 -1.1523 2.00000 250 -1.1446 2.00000 251 -1.1385 2.00000 252 -1.1278 2.00000 253 -1.0970 2.00000 254 -1.0639 2.00000 255 -1.0618 2.00000 256 -1.0503 2.00000 257 -1.0451 2.00000 258 -1.0431 2.00000 259 -1.0366 2.00000 260 -1.0175 2.00000 261 -0.9896 2.00000 262 -0.9804 2.00000 263 -0.9727 2.00000 264 -0.9632 2.00000 265 -0.9562 2.00000 266 -0.9379 2.00000 267 -0.9204 2.00000 268 -0.8967 2.00000 269 -0.8848 2.00000 270 -0.8642 2.00000 271 -0.8542 2.00000 272 -0.8318 2.00000 273 -0.8010 2.00000 274 -0.7930 2.00000 275 -0.7709 2.00000 276 -0.7257 2.00000 277 -0.6926 2.00000 278 -0.6510 2.00000 279 -0.4995 2.00000 280 -0.4991 2.00000 281 5.3001 0.00000 282 5.5183 0.00000 283 5.7332 0.00000 284 5.7698 0.00000 285 5.8458 0.00000 286 5.9963 0.00000 287 6.1727 0.00000 288 6.4920 0.00000 289 6.7899 0.00000 290 6.8105 0.00000 291 6.9566 0.00000 292 7.0508 0.00000 293 7.0633 0.00000 294 7.1400 0.00000 295 7.1572 0.00000 296 7.2007 0.00000 297 7.2165 0.00000 298 7.2645 0.00000 299 7.2953 0.00000 300 7.3897 0.00000 301 7.4368 0.00000 302 7.5263 0.00000 303 7.5866 0.00000 304 7.5936 0.00000 305 7.6000 0.00000 306 7.6761 0.00000 307 7.7014 0.00000 308 7.7248 0.00000 309 7.7275 0.00000 310 7.8167 0.00000 311 7.8336 0.00000 312 7.8453 0.00000 313 7.8534 0.00000 314 7.9257 0.00000 315 7.9408 0.00000 316 7.9626 0.00000 317 8.0044 0.00000 318 8.0330 0.00000 319 8.0571 0.00000 320 8.0837 0.00000 321 8.1147 0.00000 322 8.1450 0.00000 323 8.1835 0.00000 324 8.2237 0.00000 325 8.2313 0.00000 326 8.2701 0.00000 327 8.2779 0.00000 328 8.3564 0.00000 329 8.3976 0.00000 330 8.4368 0.00000 331 8.4378 0.00000 332 8.4681 0.00000 333 8.5184 0.00000 334 8.5705 0.00000 335 8.5725 0.00000 336 8.6168 0.00000 337 8.6558 0.00000 338 8.6628 0.00000 339 8.6727 0.00000 340 8.6940 0.00000 341 8.7293 0.00000 342 8.7496 0.00000 343 8.7640 0.00000 344 8.8571 0.00000 345 8.8614 0.00000 346 8.9575 0.00000 347 8.9737 0.00000 348 8.9935 0.00000 349 9.0359 0.00000 350 9.0433 0.00000 351 9.0665 0.00000 352 9.0736 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 -14.711 0.099 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.099 -2.126 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.786 0.000 -0.000 -16.539 0.000 -0.000 -0.001 -0.001 0.000 -16.789 0.000 0.000 -16.541 0.000 -0.001 -0.001 -0.000 0.000 -16.787 -0.000 0.000 -16.540 0.000 0.000 -16.539 0.000 -0.000 -16.287 0.000 -0.000 -0.001 -0.001 0.000 -16.541 0.000 0.000 -16.289 0.000 -0.001 -0.001 -0.000 0.000 -16.540 -0.000 0.000 -16.288 -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 -0.001 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 -0.022 0.000 0.014 0.023 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.073 0.015 -0.000 -0.063 -0.002 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.222 0.000 0.000 -1.219 -0.000 -0.000 0.032 0.006 0.000 0.000 -0.000 -0.013 0.073 0.000 3.075 -0.040 -0.000 -1.101 0.041 0.000 -0.000 0.030 -0.013 -0.005 -0.022 0.015 0.000 -0.040 3.225 -0.000 0.041 -1.231 0.000 0.000 -0.017 -0.010 -0.008 0.000 -0.000 -1.219 -0.000 -0.000 1.227 0.000 0.000 -0.025 -0.006 -0.000 -0.000 0.000 0.014 -0.063 -0.000 -1.101 0.041 0.000 1.138 -0.042 -0.000 0.000 -0.025 0.014 0.005 0.023 -0.002 -0.000 0.041 -1.231 0.000 -0.042 1.249 -0.000 -0.000 0.014 0.009 0.009 -0.000 -0.000 0.032 0.000 0.000 -0.025 -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 0.007 0.000 -0.000 -0.000 0.001 -0.000 0.000 0.030 -0.017 -0.000 -0.025 0.014 -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 -0.008 0.000 0.005 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: 2925376 Edisp (eV): -12.37919 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.52938 1133.52938 1133.52938 Ewald -5185.19173 -8251.56757 -7154.01616 -0.00006 0.00007 394.68243 Hartree 6018.18091 3958.54042 4412.35904 0.00002 -0.00002 274.98927 E(xc) -2508.73144 -2513.55472 -2509.85134 0.00004 0.00000 1.13697 Local -9091.83771 -4188.99779 -5523.76828 0.00054 -0.00002 -652.85287 n-local -683.80641 -693.58645 -683.79693 0.00431 -0.00326 -2.26366 augment 156.69961 170.73232 155.84279 -0.00041 0.00008 -0.34641 Kinetic 10174.15772 10400.17866 10184.17080 0.06610 -0.00093 -15.76883 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.00402 -14.99866 -13.63170 -0.00000 0.00000 0.45104 ------------------------------------------------------------------------------------- Total -1.00370 0.27559 0.83760 0.00000 0.00000 0.02795 in kB -1.05565 0.28986 0.88096 0.00000 0.00000 0.02940 external pressure = 0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.32 direct lattice vectors reciprocal lattice vectors 19.899911349 -0.000000000 -0.217542029 0.050304691 -0.062312396 0.004867516 9.949955674 8.024085593 -0.108771010 -0.000000000 0.124624792 -0.000000000 -0.924068670 0.000000000 9.550042383 0.001145899 -0.000000000 0.104822455 length of vectors 19.901100377 12.782777423 9.594644986 0.080231474 0.124624792 0.104828718 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.507E-05 0.542E+02 0.127E+03 -.220E-05 -.546E+02 0.514E+00 0.633E-12 0.386E+00 -.619E-03 -.251E-06 0.230E-02 0.127E+03 -.507E-05 -.542E+02 -.127E+03 0.220E-05 0.546E+02 -.514E+00 -.633E-12 -.386E+00 0.619E-03 0.251E-06 -.230E-02 -.139E+03 -.296E-06 0.615E+02 0.139E+03 0.223E-05 -.618E+02 0.596E+00 0.384E-12 0.234E+00 -.194E-03 0.780E-07 0.264E-02 0.139E+03 0.296E-06 -.615E+02 -.139E+03 -.223E-05 0.618E+02 -.596E+00 -.384E-12 -.234E+00 0.194E-03 -.780E-07 -.264E-02 -.350E+02 -.748E+02 -.644E+02 0.344E+02 0.743E+02 0.649E+02 0.536E+00 0.545E+00 -.394E+00 0.476E-05 -.486E-03 -.352E-02 0.350E+02 -.748E+02 0.644E+02 -.344E+02 0.743E+02 -.649E+02 -.536E+00 0.545E+00 0.394E+00 -.455E-05 -.486E-03 0.352E-02 0.350E+02 0.748E+02 0.644E+02 -.344E+02 -.743E+02 -.649E+02 -.536E+00 -.545E+00 0.394E+00 -.476E-05 0.486E-03 0.352E-02 -.350E+02 0.748E+02 -.644E+02 0.344E+02 -.743E+02 0.649E+02 0.536E+00 -.545E+00 -.394E+00 0.455E-05 0.486E-03 -.352E-02 -.887E-11 -.136E-12 -.734E-12 -.353E-13 -.136E-13 0.294E-14 0.000E+00 -.106E-25 0.000E+00 0.440E-12 0.527E-12 -.687E-12 -.101E-12 0.343E-13 0.152E-13 0.125E-13 0.304E-13 0.105E-13 0.611E-24 0.112E-24 0.000E+00 -.776E-12 -.355E-12 0.372E-12 -.131E-13 -.762E-14 -.226E-13 -.178E-13 -.543E-13 -.735E-14 0.000E+00 -.914E-25 0.000E+00 0.102E-11 0.943E-12 -.128E-11 0.266E-11 0.955E-12 -.198E-11 0.457E-13 0.412E-13 0.303E-14 0.000E+00 0.136E-25 0.000E+00 -.357E-12 -.855E-12 -.124E-11 -.701E+00 0.536E+00 0.205E+01 0.715E+00 -.356E+00 -.239E+01 -.138E-01 -.167E+00 0.340E+00 -.652E-03 -.116E-02 0.149E-02 0.701E+00 0.536E+00 -.205E+01 -.715E+00 -.356E+00 0.239E+01 0.138E-01 -.167E+00 -.340E+00 0.652E-03 -.116E-02 -.149E-02 0.701E+00 -.536E+00 -.205E+01 -.715E+00 0.356E+00 0.239E+01 0.138E-01 0.167E+00 -.340E+00 0.652E-03 0.116E-02 -.149E-02 -.701E+00 -.536E+00 0.205E+01 0.715E+00 0.356E+00 -.239E+01 -.138E-01 0.167E+00 0.340E+00 -.652E-03 0.116E-02 0.149E-02 -.552E+02 0.299E+01 -.610E+01 0.541E+02 -.501E+01 0.665E+01 0.103E+01 0.204E+01 -.580E+00 0.624E-03 -.154E-02 0.423E-03 0.552E+02 0.299E+01 0.610E+01 -.541E+02 -.501E+01 -.665E+01 -.103E+01 0.204E+01 0.580E+00 -.623E-03 -.154E-02 -.423E-03 0.552E+02 -.299E+01 0.610E+01 -.541E+02 0.501E+01 -.665E+01 -.103E+01 -.204E+01 0.580E+00 -.624E-03 0.154E-02 -.423E-03 -.552E+02 -.299E+01 -.610E+01 0.541E+02 0.501E+01 0.665E+01 0.103E+01 -.204E+01 -.580E+00 0.623E-03 0.154E-02 0.423E-03 0.527E+02 -.402E+01 0.113E+02 -.551E+02 0.550E+01 -.112E+02 0.244E+01 -.144E+01 -.873E-01 0.242E-02 -.499E-03 0.268E-02 -.527E+02 -.402E+01 -.113E+02 0.551E+02 0.550E+01 0.112E+02 -.244E+01 -.144E+01 0.873E-01 -.242E-02 -.499E-03 -.268E-02 -.527E+02 0.402E+01 -.113E+02 0.551E+02 -.550E+01 0.112E+02 -.244E+01 0.144E+01 0.873E-01 -.242E-02 0.499E-03 -.268E-02 0.527E+02 0.402E+01 0.113E+02 -.551E+02 -.550E+01 -.112E+02 0.244E+01 0.144E+01 -.873E-01 0.242E-02 0.499E-03 0.268E-02 0.101E+02 -.206E-05 -.559E+02 -.105E+02 -.626E-06 0.561E+02 0.382E+00 -.367E-12 -.224E+00 -.380E-02 0.148E-06 0.895E-02 -.101E+02 0.206E-05 0.559E+02 0.105E+02 0.626E-06 -.561E+02 -.382E+00 0.367E-12 0.224E+00 0.380E-02 -.148E-06 -.895E-02 0.342E+02 -.116E-05 0.737E+02 -.348E+02 0.249E-05 -.741E+02 0.640E+00 0.755E-12 0.461E+00 -.776E-03 0.157E-06 0.657E-02 -.342E+02 0.116E-05 -.737E+02 0.348E+02 -.249E-05 0.741E+02 -.640E+00 -.755E-12 -.461E+00 0.776E-03 -.157E-06 -.657E-02 0.214E+02 -.821E+02 0.314E+02 -.216E+02 0.823E+02 -.318E+02 0.222E+00 -.145E+00 0.381E+00 -.154E-02 0.886E-03 0.114E-02 -.214E+02 -.821E+02 -.314E+02 0.216E+02 0.823E+02 0.318E+02 -.222E+00 -.145E+00 -.381E+00 0.154E-02 0.886E-03 -.114E-02 -.214E+02 0.821E+02 -.314E+02 0.216E+02 -.823E+02 0.318E+02 -.222E+00 0.145E+00 -.381E+00 0.154E-02 -.886E-03 -.114E-02 0.214E+02 0.821E+02 0.314E+02 -.216E+02 -.823E+02 -.318E+02 0.222E+00 0.145E+00 0.381E+00 -.154E-02 -.886E-03 0.114E-02 0.241E+02 -.227E+03 0.997E+02 -.341E+02 0.263E+03 -.120E+03 0.101E+02 -.353E+02 0.201E+02 -.589E-03 -.623E-02 -.243E-02 -.241E+02 -.227E+03 -.997E+02 0.341E+02 0.263E+03 0.120E+03 -.101E+02 -.353E+02 -.201E+02 0.589E-03 -.623E-02 0.243E-02 -.241E+02 0.227E+03 -.997E+02 0.341E+02 -.263E+03 0.120E+03 -.101E+02 0.353E+02 -.201E+02 0.589E-03 0.623E-02 0.243E-02 0.241E+02 0.227E+03 0.997E+02 -.341E+02 -.263E+03 -.120E+03 0.101E+02 0.353E+02 0.201E+02 -.589E-03 0.623E-02 -.243E-02 0.103E+02 0.234E+03 0.113E+03 -.192E+02 -.270E+03 -.135E+03 0.887E+01 0.361E+02 0.222E+02 -.408E-02 -.316E-02 0.564E-02 -.103E+02 0.234E+03 -.113E+03 0.192E+02 -.270E+03 0.135E+03 -.887E+01 0.361E+02 -.222E+02 0.408E-02 -.316E-02 -.564E-02 -.103E+02 -.234E+03 -.113E+03 0.192E+02 0.270E+03 0.135E+03 -.887E+01 -.361E+02 -.222E+02 0.408E-02 0.316E-02 -.564E-02 0.103E+02 -.234E+03 0.113E+03 -.192E+02 0.270E+03 -.135E+03 0.887E+01 -.361E+02 0.222E+02 -.408E-02 0.316E-02 0.564E-02 0.359E+02 0.133E+02 -.235E+03 -.503E+02 -.152E+02 0.277E+03 0.144E+02 0.195E+01 -.411E+02 0.360E-02 -.209E-02 -.291E-02 -.359E+02 0.133E+02 0.235E+03 0.503E+02 -.152E+02 -.277E+03 -.144E+02 0.195E+01 0.411E+02 -.360E-02 -.209E-02 0.291E-02 -.359E+02 -.133E+02 0.235E+03 0.503E+02 0.152E+02 -.277E+03 -.144E+02 -.195E+01 0.411E+02 -.360E-02 0.209E-02 0.291E-02 0.359E+02 -.133E+02 -.235E+03 -.503E+02 0.152E+02 0.277E+03 0.144E+02 -.195E+01 -.411E+02 0.360E-02 0.209E-02 -.291E-02 -.117E+02 -.204E+03 0.992E+02 0.319E+01 0.238E+03 -.115E+03 0.853E+01 -.340E+02 0.163E+02 -.158E-02 -.237E-02 0.317E-02 0.117E+02 -.204E+03 -.992E+02 -.319E+01 0.238E+03 0.115E+03 -.853E+01 -.340E+02 -.163E+02 0.158E-02 -.237E-02 -.317E-02 0.117E+02 0.204E+03 -.992E+02 -.319E+01 -.238E+03 0.115E+03 -.853E+01 0.340E+02 -.163E+02 0.158E-02 0.237E-02 -.317E-02 -.117E+02 0.204E+03 0.992E+02 0.319E+01 -.238E+03 -.115E+03 0.853E+01 0.340E+02 0.163E+02 -.158E-02 0.237E-02 0.317E-02 0.796E+01 0.195E+03 0.104E+03 -.185E+02 -.228E+03 -.120E+03 0.106E+02 0.322E+02 0.163E+02 0.111E-02 -.174E-02 0.961E-03 -.796E+01 0.195E+03 -.104E+03 0.185E+02 -.228E+03 0.120E+03 -.106E+02 0.322E+02 -.163E+02 -.111E-02 -.174E-02 -.961E-03 -.796E+01 -.195E+03 -.104E+03 0.185E+02 0.228E+03 0.120E+03 -.106E+02 -.322E+02 -.163E+02 -.111E-02 0.174E-02 -.961E-03 0.796E+01 -.195E+03 0.104E+03 -.185E+02 0.228E+03 -.120E+03 0.106E+02 -.322E+02 0.163E+02 0.111E-02 0.174E-02 0.961E-03 0.261E+02 -.126E+02 -.222E+03 -.387E+02 0.143E+02 0.261E+03 0.127E+02 -.161E+01 -.388E+02 0.857E-03 -.729E-02 0.558E-02 -.261E+02 -.126E+02 0.222E+03 0.387E+02 0.143E+02 -.261E+03 -.127E+02 -.161E+01 0.388E+02 -.856E-03 -.729E-02 -.558E-02 -.261E+02 0.126E+02 0.222E+03 0.387E+02 -.143E+02 -.261E+03 -.127E+02 0.161E+01 0.388E+02 -.857E-03 0.729E-02 -.558E-02 0.261E+02 0.126E+02 -.222E+03 -.387E+02 -.143E+02 0.261E+03 0.127E+02 0.161E+01 -.388E+02 0.856E-03 0.729E-02 0.558E-02 -.247E+03 -.475E+02 -.122E+02 0.288E+03 0.538E+02 0.160E+02 -.404E+02 -.632E+01 -.385E+01 -.103E-02 -.486E-03 -.652E-03 0.247E+03 -.475E+02 0.122E+02 -.288E+03 0.538E+02 -.160E+02 0.404E+02 -.632E+01 0.385E+01 0.103E-02 -.486E-03 0.652E-03 0.247E+03 0.475E+02 0.122E+02 -.288E+03 -.538E+02 -.160E+02 0.404E+02 0.632E+01 0.385E+01 0.103E-02 0.486E-03 0.652E-03 -.247E+03 0.475E+02 -.122E+02 0.288E+03 -.538E+02 0.160E+02 -.404E+02 0.632E+01 -.385E+01 -.103E-02 0.486E-03 -.652E-03 -.278E+03 0.175E+02 -.134E+01 0.325E+03 -.192E+02 0.236E+01 -.469E+02 0.170E+01 -.106E+01 -.131E-02 -.146E-02 0.333E-02 0.278E+03 0.175E+02 0.134E+01 -.325E+03 -.192E+02 -.236E+01 0.469E+02 0.170E+01 0.106E+01 0.131E-02 -.146E-02 -.333E-02 0.278E+03 -.175E+02 0.134E+01 -.325E+03 0.192E+02 -.236E+01 0.469E+02 -.170E+01 0.106E+01 0.131E-02 0.146E-02 -.333E-02 -.278E+03 -.175E+02 -.134E+01 0.325E+03 0.192E+02 0.236E+01 -.469E+02 -.170E+01 -.106E+01 -.131E-02 0.146E-02 0.333E-02 -.114E+02 0.305E-05 -.121E+03 -.266E+01 0.246E-05 0.891E+02 0.142E+02 0.529E-10 0.323E+02 -.256E-01 0.884E-07 0.174E-01 0.114E+02 -.305E-05 0.121E+03 0.266E+01 -.246E-05 -.891E+02 -.142E+02 -.529E-10 -.323E+02 0.256E-01 -.884E-07 -.174E-01 0.370E+00 0.104E-05 -.110E+03 -.440E+01 -.208E-05 0.776E+02 0.404E+01 0.538E-10 0.329E+02 0.113E-02 -.122E-07 -.390E-02 -.370E+00 -.104E-05 0.110E+03 0.440E+01 0.208E-05 -.776E+02 -.404E+01 -.538E-10 -.329E+02 -.113E-02 0.122E-07 0.390E-02 0.264E+02 0.534E+02 -.103E+01 -.315E+02 -.214E+02 -.887E+01 0.514E+01 -.320E+02 0.992E+01 0.317E-02 0.700E-02 0.111E-01 -.264E+02 0.534E+02 0.103E+01 0.315E+02 -.214E+02 0.887E+01 -.514E+01 -.320E+02 -.992E+01 -.317E-02 0.700E-02 -.112E-01 -.264E+02 -.534E+02 0.103E+01 0.315E+02 0.214E+02 0.887E+01 -.514E+01 0.320E+02 -.992E+01 -.317E-02 -.700E-02 -.111E-01 0.264E+02 -.534E+02 -.103E+01 -.315E+02 0.214E+02 -.887E+01 0.514E+01 0.320E+02 0.992E+01 0.317E-02 -.700E-02 0.112E-01 0.193E+02 -.107E+03 0.156E+03 -.542E+02 0.100E+03 -.175E+03 0.349E+02 0.679E+01 0.183E+02 -.320E-02 -.414E-02 0.975E-02 -.193E+02 -.107E+03 -.156E+03 0.542E+02 0.100E+03 0.175E+03 -.349E+02 0.679E+01 -.183E+02 0.320E-02 -.414E-02 -.975E-02 -.193E+02 0.107E+03 -.156E+03 0.542E+02 -.100E+03 0.175E+03 -.349E+02 -.679E+01 -.183E+02 0.320E-02 0.414E-02 -.975E-02 0.193E+02 0.107E+03 0.156E+03 -.542E+02 -.100E+03 -.175E+03 0.349E+02 -.679E+01 0.183E+02 -.320E-02 0.414E-02 0.975E-02 0.221E+02 0.104E+03 0.114E+03 -.590E+02 -.912E+02 -.117E+03 0.369E+02 -.123E+02 0.347E+01 0.563E-02 0.430E-02 -.221E-01 -.221E+02 0.104E+03 -.114E+03 0.590E+02 -.912E+02 0.117E+03 -.369E+02 -.123E+02 -.347E+01 -.563E-02 0.430E-02 0.221E-01 -.221E+02 -.104E+03 -.114E+03 0.590E+02 0.912E+02 0.117E+03 -.369E+02 0.123E+02 -.347E+01 -.563E-02 -.430E-02 0.221E-01 0.221E+02 -.104E+03 0.114E+03 -.590E+02 0.912E+02 -.117E+03 0.369E+02 0.123E+02 0.347E+01 0.563E-02 -.430E-02 -.221E-01 -.179E+02 0.342E+02 -.291E+02 0.392E+02 -.120E+02 0.421E+02 -.212E+02 -.223E+02 -.130E+02 -.230E-02 -.691E-02 0.782E-02 0.179E+02 0.342E+02 0.291E+02 -.392E+02 -.120E+02 -.421E+02 0.212E+02 -.223E+02 0.130E+02 0.230E-02 -.691E-02 -.782E-02 0.179E+02 -.342E+02 0.291E+02 -.392E+02 0.120E+02 -.421E+02 0.212E+02 0.223E+02 0.130E+02 0.230E-02 0.691E-02 -.782E-02 -.179E+02 -.342E+02 -.291E+02 0.392E+02 0.120E+02 0.421E+02 -.212E+02 0.223E+02 -.130E+02 -.230E-02 0.691E-02 0.782E-02 0.336E+02 0.101E-05 -.525E+02 -.618E+02 0.259E-07 0.296E+02 0.281E+02 0.376E-10 0.229E+02 0.869E-02 -.874E-07 -.170E-01 -.336E+02 -.101E-05 0.525E+02 0.618E+02 -.259E-07 -.296E+02 -.281E+02 -.376E-10 -.229E+02 -.869E-02 0.874E-07 0.170E-01 -.731E+02 -.198E-06 -.363E+02 0.808E+02 0.543E-06 0.377E+02 -.781E+01 -.226E-11 -.137E+01 -.281E-03 0.975E-08 0.159E-02 0.731E+02 0.198E-06 0.363E+02 -.808E+02 -.543E-06 -.377E+02 0.781E+01 0.226E-11 0.137E+01 0.281E-03 -.975E-08 -.159E-02 0.304E+02 -.223E-06 -.940E+02 -.342E+02 0.416E-06 0.102E+03 0.391E+01 -.123E-10 -.751E+01 -.493E-03 -.143E-08 0.355E-03 -.304E+02 0.223E-06 0.940E+02 0.342E+02 -.416E-06 -.102E+03 -.391E+01 0.123E-10 0.751E+01 0.493E-03 0.143E-08 -.355E-03 -.530E+02 -.107E-05 -.392E+02 0.597E+02 -.183E-06 0.420E+02 -.675E+01 -.462E-11 -.282E+01 0.283E-03 -.428E-08 -.871E-03 0.530E+02 0.107E-05 0.392E+02 -.597E+02 0.183E-06 -.420E+02 0.675E+01 0.462E-11 0.282E+01 -.283E-03 0.428E-08 0.871E-03 0.483E+02 -.211E-06 -.898E+02 -.535E+02 0.603E-07 0.965E+02 0.521E+01 -.109E-10 -.665E+01 0.391E-03 -.460E-08 -.106E-02 -.483E+02 0.211E-06 0.898E+02 0.535E+02 -.603E-07 -.965E+02 -.521E+01 0.109E-10 0.665E+01 -.391E-03 0.461E-08 0.106E-02 -.360E+02 0.274E+02 -.485E+02 0.404E+02 -.293E+02 0.536E+02 -.439E+01 0.191E+01 -.513E+01 -.545E-03 0.456E-03 -.757E-03 0.360E+02 0.274E+02 0.485E+02 -.404E+02 -.293E+02 -.536E+02 0.439E+01 0.191E+01 0.513E+01 0.545E-03 0.456E-03 0.757E-03 0.360E+02 -.274E+02 0.485E+02 -.404E+02 0.293E+02 -.536E+02 0.439E+01 -.191E+01 0.513E+01 0.545E-03 -.456E-03 0.757E-03 -.360E+02 -.274E+02 -.485E+02 0.404E+02 0.293E+02 0.536E+02 -.439E+01 -.191E+01 -.513E+01 -.545E-03 -.456E-03 -.757E-03 0.412E+02 0.656E+02 0.193E+02 -.453E+02 -.717E+02 -.211E+02 0.415E+01 0.614E+01 0.185E+01 -.866E-03 -.756E-03 -.158E-03 -.412E+02 0.656E+02 -.193E+02 0.453E+02 -.717E+02 0.211E+02 -.415E+01 0.614E+01 -.185E+01 0.866E-03 -.757E-03 0.158E-03 -.412E+02 -.656E+02 -.193E+02 0.453E+02 0.717E+02 0.211E+02 -.415E+01 -.614E+01 -.185E+01 0.866E-03 0.756E-03 0.158E-03 0.412E+02 -.656E+02 0.193E+02 -.453E+02 0.717E+02 -.211E+02 0.415E+01 -.614E+01 0.185E+01 -.866E-03 0.757E-03 -.158E-03 -.627E+02 -.191E+02 0.467E+02 0.697E+02 0.188E+02 -.502E+02 -.697E+01 0.296E+00 0.356E+01 0.433E-03 -.229E-03 0.424E-03 0.627E+02 -.191E+02 -.467E+02 -.697E+02 0.188E+02 0.502E+02 0.697E+01 0.296E+00 -.356E+01 -.433E-03 -.229E-03 -.424E-03 0.627E+02 0.191E+02 -.467E+02 -.697E+02 -.188E+02 0.502E+02 0.697E+01 -.296E+00 -.356E+01 -.433E-03 0.229E-03 -.424E-03 -.627E+02 0.191E+02 0.467E+02 0.697E+02 -.188E+02 -.502E+02 -.697E+01 -.296E+00 0.356E+01 0.433E-03 0.229E-03 0.424E-03 -.185E+02 -.456E+02 -.237E+02 0.198E+02 0.491E+02 0.305E+02 -.123E+01 -.353E+01 -.687E+01 -.264E-03 -.101E-03 0.922E-03 0.185E+02 -.456E+02 0.237E+02 -.198E+02 0.491E+02 -.305E+02 0.123E+01 -.353E+01 0.687E+01 0.264E-03 -.101E-03 -.922E-03 0.185E+02 0.456E+02 0.237E+02 -.198E+02 -.491E+02 -.305E+02 0.123E+01 0.353E+01 0.687E+01 0.264E-03 0.101E-03 -.922E-03 -.185E+02 0.456E+02 -.237E+02 0.198E+02 -.491E+02 0.305E+02 -.123E+01 0.353E+01 -.687E+01 -.264E-03 0.101E-03 0.922E-03 -.531E+02 0.263E+02 0.648E+02 0.586E+02 -.266E+02 -.710E+02 -.561E+01 0.311E+00 0.621E+01 -.983E-03 -.430E-03 -.453E-03 0.531E+02 0.263E+02 -.648E+02 -.586E+02 -.266E+02 0.710E+02 0.561E+01 0.311E+00 -.621E+01 0.983E-03 -.430E-03 0.453E-03 0.531E+02 -.263E+02 -.648E+02 -.586E+02 0.266E+02 0.710E+02 0.561E+01 -.311E+00 -.621E+01 0.983E-03 0.430E-03 0.453E-03 -.531E+02 -.263E+02 0.648E+02 0.586E+02 0.266E+02 -.710E+02 -.561E+01 -.311E+00 0.621E+01 -.983E-03 0.430E-03 -.453E-03 -.311E+02 0.506E+02 -.238E+02 0.338E+02 -.546E+02 0.301E+02 -.271E+01 0.406E+01 -.631E+01 0.108E-03 -.949E-03 -.119E-02 0.311E+02 0.506E+02 0.238E+02 -.338E+02 -.546E+02 -.301E+02 0.271E+01 0.406E+01 0.631E+01 -.108E-03 -.949E-03 0.119E-02 0.311E+02 -.506E+02 0.238E+02 -.338E+02 0.546E+02 -.301E+02 0.271E+01 -.406E+01 0.631E+01 -.108E-03 0.949E-03 0.119E-02 -.311E+02 -.506E+02 -.238E+02 0.338E+02 0.546E+02 0.301E+02 -.271E+01 -.406E+01 -.631E+01 0.108E-03 0.949E-03 -.119E-02 -.346E+01 0.801E+02 -.283E+01 0.422E+01 -.878E+02 0.221E+01 -.793E+00 0.766E+01 0.616E+00 -.305E-03 -.194E-03 0.659E-03 0.346E+01 0.801E+02 0.283E+01 -.422E+01 -.878E+02 -.221E+01 0.793E+00 0.766E+01 -.616E+00 0.305E-03 -.194E-03 -.659E-03 0.346E+01 -.801E+02 0.283E+01 -.422E+01 0.878E+02 -.221E+01 0.793E+00 -.766E+01 -.616E+00 0.305E-03 0.194E-03 -.659E-03 -.346E+01 -.801E+02 -.283E+01 0.422E+01 0.878E+02 0.221E+01 -.793E+00 -.766E+01 0.616E+00 -.305E-03 0.194E-03 0.659E-03 0.463E+02 -.993E+01 0.209E+02 -.531E+02 0.116E+02 -.247E+02 0.677E+01 -.172E+01 0.380E+01 0.442E-04 -.587E-03 0.989E-03 -.463E+02 -.993E+01 -.209E+02 0.531E+02 0.116E+02 0.247E+02 -.677E+01 -.172E+01 -.380E+01 -.442E-04 -.587E-03 -.989E-03 -.463E+02 0.993E+01 -.209E+02 0.531E+02 -.116E+02 0.247E+02 -.677E+01 0.172E+01 -.380E+01 -.442E-04 0.587E-03 -.989E-03 0.463E+02 0.993E+01 0.209E+02 -.531E+02 -.116E+02 -.247E+02 0.677E+01 0.172E+01 0.380E+01 0.442E-04 0.587E-03 0.989E-03 -.593E+02 0.118E-05 0.156E+02 0.663E+02 0.172E-06 -.180E+02 -.706E+01 0.400E-11 0.245E+01 -.130E-03 -.109E-07 -.984E-03 0.593E+02 -.118E-05 -.156E+02 -.663E+02 -.172E-06 0.180E+02 0.706E+01 -.400E-11 -.245E+01 0.130E-03 0.109E-07 0.984E-03 0.135E+02 0.448E-08 -.800E+02 -.139E+02 -.118E-07 0.882E+02 0.437E+00 -.133E-10 -.812E+01 0.532E-03 -.650E-08 0.246E-04 -.135E+02 -.448E-08 0.800E+02 0.139E+02 0.118E-07 -.882E+02 -.437E+00 0.133E-10 0.812E+01 -.532E-03 0.650E-08 -.246E-04 ----------------------------------------------------------------------------------------------- -.123E-09 -.386E-10 -.307E-09 -.657E-13 -.114E-12 0.142E-13 0.284E-13 0.124E-13 -.107E-13 -.170E-11 0.470E-11 0.875E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43087 0.00000 3.86054 0.016043 -0.000000 -0.001550 5.54498 0.00000 5.47196 -0.016043 0.000000 0.001550 2.93537 0.00000 8.85400 -0.004764 0.000000 0.005540 16.04047 0.00000 0.47850 0.004764 -0.000000 -0.005540 23.00872 4.93344 7.77838 0.001999 0.003031 -0.005112 15.86703 4.93344 1.33658 -0.001999 0.003031 0.005112 5.91708 3.09065 1.44535 -0.001999 -0.003031 0.005112 13.05877 3.09065 7.88715 0.001999 -0.003031 -0.005112 9.48792 0.00000 4.66625 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.51294 4.01204 4.72064 -0.000000 -0.000000 -0.000000 14.46290 4.01204 4.61186 -0.000000 -0.000000 -0.000000 19.70505 4.01635 2.13848 -0.001909 -0.009411 0.008571 19.17070 4.01635 6.97648 0.001909 -0.009411 -0.008571 9.22075 4.00774 7.08525 0.001909 0.009411 -0.008571 9.75509 4.00774 2.24725 -0.001909 0.009411 0.008571 21.33693 5.27663 4.70590 -0.037472 0.004789 -0.011760 17.53882 5.27663 4.40905 0.037472 0.004789 0.011760 7.58887 2.74746 4.51782 0.037472 -0.004789 0.011760 11.38697 2.74746 4.81468 -0.037472 -0.004789 -0.011760 17.04306 2.74957 9.23804 0.038298 0.032290 -0.002993 21.83269 2.74957 -0.12308 -0.038298 0.032290 0.002993 11.88273 5.27452 -0.01431 -0.038298 -0.032290 0.002993 7.09311 5.27452 9.34681 0.038298 -0.032290 -0.002993 3.89672 0.00000 2.55099 0.005780 0.000000 0.010205 15.07913 0.00000 6.78151 -0.005780 -0.000000 -0.010205 2.25137 0.00000 5.77641 0.015828 -0.000000 -0.001361 16.72448 0.00000 3.55609 -0.015828 0.000000 0.001361 23.42492 6.23289 1.02167 -0.014351 0.006622 -0.011865 15.45083 6.23289 8.09328 0.014351 0.006622 0.011865 5.50087 1.79119 8.20206 0.014351 -0.006622 0.011865 13.47497 1.79119 1.13045 -0.014351 -0.006622 -0.011865 20.44242 3.86252 8.55878 0.023306 0.011685 -0.010338 18.43333 3.86252 0.55618 -0.023306 0.011685 0.010338 8.48338 4.16157 0.66495 -0.023306 -0.011685 0.010338 10.49246 4.16157 8.66755 0.023306 -0.011685 -0.010338 20.92652 4.16844 3.81772 0.004534 -0.045121 -0.044979 17.94923 4.16844 5.29724 -0.004534 -0.045121 0.044979 7.99928 3.85564 5.40601 -0.004534 0.045121 0.044979 10.97657 3.85564 3.92649 0.004534 0.045121 -0.044979 20.75520 5.09124 6.04828 0.006467 0.013051 0.069793 18.12056 5.09124 3.06667 -0.006467 0.013051 -0.069793 8.17060 2.93285 3.17545 -0.006467 -0.013051 -0.069793 10.80524 2.93285 6.15706 0.006467 -0.013051 0.069793 20.89008 6.58868 4.11668 0.014021 0.031870 -0.012210 17.98567 6.58868 4.99828 -0.014021 0.031870 0.012210 8.03572 1.43541 5.10705 -0.014021 -0.031870 0.012210 10.94013 1.43541 4.22545 0.014021 -0.031870 -0.012210 20.38837 1.45199 8.85260 0.000126 -0.059130 -0.023745 18.48738 1.45199 0.26235 -0.000126 -0.059130 0.023745 8.53743 6.57210 0.37113 -0.000126 0.059130 0.023745 10.43842 6.57210 8.96138 0.000126 0.059130 -0.023745 21.29532 2.95128 1.25457 0.015631 -0.001007 0.017980 17.58044 2.95128 7.86039 -0.015631 -0.001007 -0.017980 7.63048 5.07281 7.96916 -0.015631 0.001007 -0.017980 11.34536 5.07281 1.36334 0.015631 0.001007 0.017980 22.82387 5.34784 4.80598 0.005199 0.013328 0.011236 16.05189 5.34784 4.30898 -0.005199 0.013328 -0.011236 6.10193 2.67624 4.41775 -0.005199 -0.013328 -0.011236 12.87391 2.67624 4.91475 0.005199 -0.013328 0.011236 3.40303 2.69334 0.11337 -0.019613 0.001498 -0.004345 15.57281 2.69334 9.21913 0.019613 0.001498 0.004345 25.52276 5.33074 9.11036 0.019613 -0.001498 0.004345 13.35299 5.33074 0.00460 -0.019613 -0.001498 -0.004345 0.73680 0.00000 1.93996 0.084692 0.000000 0.062437 18.23904 0.00000 7.39254 -0.084692 -0.000000 -0.062437 10.01666 0.00000 6.62432 0.000390 0.000000 0.035787 8.95919 0.00000 2.70818 -0.000390 -0.000000 -0.035787 3.64581 2.74429 6.11115 0.021996 -0.016029 0.004652 15.33003 2.74429 3.22135 -0.021996 -0.016029 -0.004652 25.27999 5.27979 3.11258 -0.021996 0.016029 -0.004652 13.59576 5.27979 6.00238 0.021996 0.016029 0.004652 20.42935 5.83844 1.48499 0.013330 0.031345 -0.003425 18.44640 5.83844 7.62996 -0.013330 0.031345 0.003425 8.49645 2.18565 7.73873 -0.013330 -0.031345 0.003425 10.47940 2.18565 1.59377 0.013330 -0.031345 -0.003425 19.83203 2.20227 6.18739 0.024442 0.002848 0.018820 19.04373 2.20227 2.92757 -0.024442 0.002848 -0.018820 9.09377 5.82182 3.03634 -0.024442 -0.002848 -0.018820 9.88207 5.82182 6.29616 0.024442 -0.002848 0.018820 3.60522 2.99902 3.18531 0.009748 -0.036153 -0.001304 15.37062 2.99902 6.14719 -0.009748 -0.036153 0.001304 25.32058 5.02506 6.03842 -0.009748 0.036153 0.001304 13.55517 5.02506 3.07654 0.009748 0.036153 -0.001304 12.29324 0.00000 7.89368 0.023018 0.000000 0.017436 6.68260 0.00000 1.43882 -0.023018 -0.000000 -0.017436 1.70517 0.00000 2.12611 -0.098059 -0.000000 -0.035108 17.27067 0.00000 7.20639 0.098059 0.000000 0.035108 0.29803 0.00000 2.80743 -0.001897 -0.000000 -0.018820 18.67782 0.00000 6.52507 0.001897 0.000000 0.018820 10.93381 0.00000 7.02410 -0.012350 -0.000000 -0.025181 8.04203 0.00000 2.30840 0.012350 0.000000 0.025181 9.42135 0.00000 7.39230 0.002083 -0.000000 -0.004133 9.55449 0.00000 1.94020 -0.002083 0.000000 0.004133 4.27122 2.44758 6.84248 -0.025571 0.004280 -0.015625 14.70462 2.44758 2.49002 0.025571 0.004280 0.015625 24.65457 5.57650 2.38125 0.025571 -0.004280 0.015625 14.22118 5.57650 6.73371 -0.025571 -0.004280 -0.015625 3.11948 1.93534 5.88000 0.002916 0.008769 0.002283 15.85636 1.93534 3.45250 -0.002916 0.008769 -0.002283 25.80632 6.08874 3.34373 -0.002916 -0.008769 -0.002283 13.06944 6.08874 5.77122 0.002916 -0.008769 0.002283 21.32079 5.80390 1.05771 -0.004858 -0.006076 0.000136 17.55497 5.80390 8.05724 0.004858 -0.006076 -0.000136 7.60501 2.22018 8.16601 0.004858 0.006076 -0.000136 11.37083 2.22018 1.16649 -0.004858 0.006076 0.000136 20.60776 6.28130 2.35162 -0.009579 -0.012808 -0.026578 18.26800 6.28130 6.76334 0.009579 -0.012808 0.026578 8.31804 1.74278 6.87211 0.009579 0.012808 0.026578 10.65780 1.74278 2.46039 -0.009579 0.012808 -0.026578 20.50343 2.16167 5.48077 -0.026864 0.005223 0.019569 18.37233 2.16167 3.63419 0.026864 0.005223 -0.019569 8.42237 5.86241 3.74296 0.026864 -0.005223 -0.019569 10.55347 5.86241 5.58954 -0.026864 -0.005223 0.019569 20.19079 1.69842 6.95640 0.015852 0.009546 -0.036381 18.68496 1.69842 2.15856 -0.015852 0.009546 0.036381 8.73501 6.32567 2.26733 -0.015852 -0.009546 0.036381 10.24084 6.32567 7.06517 0.015852 -0.009546 -0.036381 3.69857 2.01714 3.10051 -0.004862 0.019567 0.008371 15.27727 2.01714 6.23199 0.004862 0.019567 -0.008371 25.22723 6.00695 6.12322 0.004862 -0.019567 -0.008371 13.64852 6.00695 2.99174 -0.004862 -0.019567 0.008371 22.66251 3.20002 2.49333 0.006152 0.014678 0.005337 16.21324 3.20002 6.62162 -0.006152 0.014678 -0.005337 6.26329 4.82406 6.73040 -0.006152 -0.014678 -0.005337 12.71255 4.82406 2.60211 0.006152 -0.014678 0.005337 13.24108 0.00000 7.59634 -0.022694 0.000000 0.004157 5.73476 0.00000 1.73616 0.022694 -0.000000 -0.004157 12.26807 0.00000 8.87484 0.007790 -0.000000 -0.026741 6.70777 0.00000 0.45766 -0.007790 0.000000 0.026741 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7371804634 eV energy without entropy= -689.7371804634 energy(sigma->0) = -689.73718046 d Force = 0.9793756E-03[-0.410E-03, 0.237E-02] d Energy = 0.7829236E-03 0.196E-03 d Force =-0.4276229E+01[-0.427E+01,-0.428E+01] d Ewald =-0.6101692E+01 0.183E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7195575E-03 (-0.1148131E+00) number of electron 560.0000019 magnetization augmentation part 35.0951795 magnetization free energy = -0.677358713695E+03 energy without entropy= -0.677358713695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2230961E-02 (-0.2584157E-02) number of electron 560.0000019 magnetization augmentation part 35.0934201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8622 0.8622 free energy = -0.677360944657E+03 energy without entropy= -0.677360944657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1524108E-03 (-0.4596547E-04) number of electron 560.0000019 magnetization augmentation part 35.0924590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5609 0.9919 2.1298 free energy = -0.677360792246E+03 energy without entropy= -0.677360792246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6297563E-04 (-0.4652425E-04) number of electron 560.0000019 magnetization augmentation part 35.0923693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 2.2925 0.9764 0.8101 free energy = -0.677360729270E+03 energy without entropy= -0.677360729270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.5049369E-06 (-0.7912172E-05) number of electron 560.0000019 magnetization augmentation part 35.0923693 magnetization free energy = -0.677360729775E+03 energy without entropy= -0.677360729775E+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 -35.4965 2 -35.4965 3 -35.1166 4 -35.1166 5 -35.0371 6 -35.0371 7 -35.0371 8 -35.0371 9 -39.1207 10 -39.1771 11 -39.0421 12 -39.0421 13 -39.0260 14 -39.0260 15 -39.0260 16 -39.0260 17 -95.1311 18 -95.1311 19 -95.1311 20 -95.1311 21 -94.8450 22 -94.8450 23 -94.8450 24 -94.8450 25 -93.8664 26 -93.8664 27 -93.3189 28 -93.3189 29 -93.2335 30 -93.2335 31 -93.2335 32 -93.2335 33 -74.4085 34 -74.4085 35 -74.4085 36 -74.4085 37 -74.6229 38 -74.6229 39 -74.6229 40 -74.6229 41 -74.6107 42 -74.6107 43 -74.6107 44 -74.6107 45 -74.8151 46 -74.8151 47 -74.8151 48 -74.8151 49 -74.5805 50 -74.5805 51 -74.5805 52 -74.5805 53 -74.5014 54 -74.5014 55 -74.5014 56 -74.5014 57 -74.7115 58 -74.7115 59 -74.7115 60 -74.7115 61 -74.1787 62 -74.1787 63 -74.1787 64 -74.1787 65 -75.2014 66 -75.2014 67 -74.8736 68 -74.8736 69 -75.0824 70 -75.0824 71 -75.0824 72 -75.0824 73 -74.8354 74 -74.8354 75 -74.8354 76 -74.8354 77 -75.3260 78 -75.3260 79 -75.3260 80 -75.3260 81 -75.1054 82 -75.1054 83 -75.1054 84 -75.1054 85 -75.0713 86 -75.0713 87 -38.6984 88 -38.6984 89 -39.1107 90 -39.1107 91 -38.0138 92 -38.0138 93 -38.9566 94 -38.9566 95 -38.2269 96 -38.2269 97 -38.2269 98 -38.2269 99 -38.5523 100 -38.5523 101 -38.5523 102 -38.5523 103 -38.2378 104 -38.2378 105 -38.2378 106 -38.2378 107 -38.4677 108 -38.4677 109 -38.4677 110 -38.4677 111 -39.0686 112 -39.0686 113 -39.0686 114 -39.0686 115 -38.7933 116 -38.7933 117 -38.7933 118 -38.7933 119 -38.6046 120 -38.6046 121 -38.6046 122 -38.6046 123 -38.4390 124 -38.4391 125 -38.4390 126 -38.4391 127 -38.5731 128 -38.5731 129 -38.7418 130 -38.7418 E-fermi : -0.2402 XC(G=0): -8.5456 alpha+bet : -7.7335 Fermi energy: -0.2402186013 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2137 2.00000 2 -28.2137 2.00000 3 -27.8518 2.00000 4 -27.8518 2.00000 5 -27.7676 2.00000 6 -27.7676 2.00000 7 -27.7613 2.00000 8 -27.7612 2.00000 9 -23.5657 2.00000 10 -23.5570 2.00000 11 -23.5004 2.00000 12 -23.4976 2.00000 13 -23.2555 2.00000 14 -23.2499 2.00000 15 -23.1957 2.00000 16 -23.1912 2.00000 17 -20.0914 2.00000 18 -20.0616 2.00000 19 -20.0318 2.00000 20 -20.0022 2.00000 21 -19.9275 2.00000 22 -19.9065 2.00000 23 -19.8805 2.00000 24 -19.8762 2.00000 25 -19.8397 2.00000 26 -19.8183 2.00000 27 -19.7832 2.00000 28 -19.7816 2.00000 29 -19.6952 2.00000 30 -19.6906 2.00000 31 -19.6764 2.00000 32 -19.6652 2.00000 33 -19.6634 2.00000 34 -19.6393 2.00000 35 -19.6301 2.00000 36 -19.6294 2.00000 37 -19.4155 2.00000 38 -19.3788 2.00000 39 -19.3705 2.00000 40 -19.3591 2.00000 41 -19.3268 2.00000 42 -19.3265 2.00000 43 -19.2975 2.00000 44 -19.2930 2.00000 45 -19.2786 2.00000 46 -19.2738 2.00000 47 -19.2283 2.00000 48 -19.2198 2.00000 49 -19.1955 2.00000 50 -19.1567 2.00000 51 -19.0986 2.00000 52 -19.0710 2.00000 53 -19.0648 2.00000 54 -19.0607 2.00000 55 -19.0141 2.00000 56 -19.0090 2.00000 57 -19.0063 2.00000 58 -18.9984 2.00000 59 -18.9653 2.00000 60 -18.9455 2.00000 61 -18.9093 2.00000 62 -18.8850 2.00000 63 -13.5236 2.00000 64 -13.5223 2.00000 65 -12.9889 2.00000 66 -12.9840 2.00000 67 -12.9016 2.00000 68 -12.8995 2.00000 69 -12.8542 2.00000 70 -12.8514 2.00000 71 -11.7158 2.00000 72 -11.7157 2.00000 73 -11.7148 2.00000 74 -11.7130 2.00000 75 -11.6882 2.00000 76 -11.6881 2.00000 77 -11.3856 2.00000 78 -11.3802 2.00000 79 -11.3583 2.00000 80 -11.3574 2.00000 81 -11.3531 2.00000 82 -11.3511 2.00000 83 -11.3373 2.00000 84 -11.3367 2.00000 85 -11.3104 2.00000 86 -11.3080 2.00000 87 -11.2827 2.00000 88 -11.2784 2.00000 89 -11.2565 2.00000 90 -11.2536 2.00000 91 -11.2525 2.00000 92 -11.2513 2.00000 93 -11.2416 2.00000 94 -11.2396 2.00000 95 -9.5985 2.00000 96 -9.4300 2.00000 97 -9.3921 2.00000 98 -9.2313 2.00000 99 -9.2260 2.00000 100 -8.9953 2.00000 101 -8.9844 2.00000 102 -8.8360 2.00000 103 -8.1398 2.00000 104 -8.0033 2.00000 105 -7.9347 2.00000 106 -7.8588 2.00000 107 -7.8490 2.00000 108 -7.8271 2.00000 109 -7.7764 2.00000 110 -7.7496 2.00000 111 -7.7309 2.00000 112 -7.6423 2.00000 113 -7.6259 2.00000 114 -7.5904 2.00000 115 -7.5876 2.00000 116 -7.5712 2.00000 117 -7.5274 2.00000 118 -7.4889 2.00000 119 -7.4584 2.00000 120 -7.4457 2.00000 121 -7.3965 2.00000 122 -7.3162 2.00000 123 -7.3099 2.00000 124 -7.2061 2.00000 125 -7.1292 2.00000 126 -7.1225 2.00000 127 -7.0943 2.00000 128 -7.0094 2.00000 129 -6.9191 2.00000 130 -6.8722 2.00000 131 -6.7770 2.00000 132 -6.7681 2.00000 133 -6.7447 2.00000 134 -6.7227 2.00000 135 -6.6755 2.00000 136 -6.6397 2.00000 137 -6.5159 2.00000 138 -6.5154 2.00000 139 -6.5133 2.00000 140 -6.3872 2.00000 141 -6.3675 2.00000 142 -6.3613 2.00000 143 -6.2396 2.00000 144 -6.2309 2.00000 145 -6.0852 2.00000 146 -6.0820 2.00000 147 -5.8976 2.00000 148 -5.8579 2.00000 149 -5.4930 2.00000 150 -5.4580 2.00000 151 -5.3261 2.00000 152 -5.3057 2.00000 153 -5.0901 2.00000 154 -5.0436 2.00000 155 -5.0275 2.00000 156 -4.9745 2.00000 157 -4.9705 2.00000 158 -4.8109 2.00000 159 -4.7106 2.00000 160 -4.6926 2.00000 161 -4.6890 2.00000 162 -4.5828 2.00000 163 -4.5807 2.00000 164 -4.5311 2.00000 165 -4.4808 2.00000 166 -4.4488 2.00000 167 -4.2946 2.00000 168 -4.2811 2.00000 169 -3.9425 2.00000 170 -3.8550 2.00000 171 -3.8305 2.00000 172 -3.7954 2.00000 173 -3.7591 2.00000 174 -3.7316 2.00000 175 -3.6571 2.00000 176 -3.6198 2.00000 177 -3.6162 2.00000 178 -3.5785 2.00000 179 -3.5406 2.00000 180 -3.4913 2.00000 181 -3.4039 2.00000 182 -3.3945 2.00000 183 -3.3917 2.00000 184 -3.3763 2.00000 185 -3.3357 2.00000 186 -3.3187 2.00000 187 -3.2961 2.00000 188 -3.2628 2.00000 189 -3.2576 2.00000 190 -3.2365 2.00000 191 -3.1775 2.00000 192 -3.1305 2.00000 193 -3.1136 2.00000 194 -3.0913 2.00000 195 -3.0511 2.00000 196 -2.9832 2.00000 197 -2.9724 2.00000 198 -2.9607 2.00000 199 -2.9429 2.00000 200 -2.8899 2.00000 201 -2.8709 2.00000 202 -2.8101 2.00000 203 -2.7314 2.00000 204 -2.7282 2.00000 205 -2.7144 2.00000 206 -2.6860 2.00000 207 -2.6696 2.00000 208 -2.6535 2.00000 209 -2.5460 2.00000 210 -2.5284 2.00000 211 -2.4344 2.00000 212 -2.3994 2.00000 213 -2.3978 2.00000 214 -2.3880 2.00000 215 -2.3362 2.00000 216 -2.3214 2.00000 217 -2.3115 2.00000 218 -2.2467 2.00000 219 -2.2201 2.00000 220 -2.1567 2.00000 221 -2.0805 2.00000 222 -2.0686 2.00000 223 -2.0617 2.00000 224 -1.9219 2.00000 225 -1.9211 2.00000 226 -1.9080 2.00000 227 -1.8936 2.00000 228 -1.8728 2.00000 229 -1.6853 2.00000 230 -1.6825 2.00000 231 -1.6810 2.00000 232 -1.6640 2.00000 233 -1.6290 2.00000 234 -1.6193 2.00000 235 -1.5621 2.00000 236 -1.5256 2.00000 237 -1.4318 2.00000 238 -1.4214 2.00000 239 -1.4109 2.00000 240 -1.3572 2.00000 241 -1.3239 2.00000 242 -1.3129 2.00000 243 -1.3061 2.00000 244 -1.3037 2.00000 245 -1.2674 2.00000 246 -1.2241 2.00000 247 -1.2168 2.00000 248 -1.1991 2.00000 249 -1.1922 2.00000 250 -1.1735 2.00000 251 -1.1386 2.00000 252 -1.1079 2.00000 253 -1.1011 2.00000 254 -1.0779 2.00000 255 -1.0763 2.00000 256 -1.0595 2.00000 257 -1.0423 2.00000 258 -1.0283 2.00000 259 -1.0111 2.00000 260 -1.0065 2.00000 261 -0.9857 2.00000 262 -0.9839 2.00000 263 -0.9835 2.00000 264 -0.9797 2.00000 265 -0.9661 2.00000 266 -0.9515 2.00000 267 -0.8986 2.00000 268 -0.8945 2.00000 269 -0.8666 2.00000 270 -0.8484 2.00000 271 -0.8093 2.00000 272 -0.8079 2.00000 273 -0.8025 2.00000 274 -0.7685 2.00000 275 -0.7003 2.00000 276 -0.6979 2.00000 277 -0.6962 2.00000 278 -0.6948 2.00000 279 -0.5031 2.00000 280 -0.4922 2.00000 281 4.4698 0.00000 282 5.5991 0.00000 283 5.7850 0.00000 284 6.1003 0.00000 285 6.2038 0.00000 286 6.3776 0.00000 287 6.4300 0.00000 288 6.5004 0.00000 289 6.6391 0.00000 290 6.7282 0.00000 291 6.8434 0.00000 292 6.9350 0.00000 293 6.9907 0.00000 294 7.0217 0.00000 295 7.1551 0.00000 296 7.1883 0.00000 297 7.1891 0.00000 298 7.2634 0.00000 299 7.4106 0.00000 300 7.4923 0.00000 301 7.4923 0.00000 302 7.5026 0.00000 303 7.5864 0.00000 304 7.5902 0.00000 305 7.6046 0.00000 306 7.6244 0.00000 307 7.6308 0.00000 308 7.7372 0.00000 309 7.7720 0.00000 310 7.7930 0.00000 311 7.8238 0.00000 312 7.8403 0.00000 313 7.8655 0.00000 314 7.9512 0.00000 315 7.9529 0.00000 316 7.9586 0.00000 317 8.0010 0.00000 318 8.0058 0.00000 319 8.0401 0.00000 320 8.0760 0.00000 321 8.0769 0.00000 322 8.1228 0.00000 323 8.1513 0.00000 324 8.2241 0.00000 325 8.2640 0.00000 326 8.2678 0.00000 327 8.2802 0.00000 328 8.3044 0.00000 329 8.3729 0.00000 330 8.4144 0.00000 331 8.4643 0.00000 332 8.4973 0.00000 333 8.5059 0.00000 334 8.5263 0.00000 335 8.5300 0.00000 336 8.5729 0.00000 337 8.6081 0.00000 338 8.6143 0.00000 339 8.7079 0.00000 340 8.7290 0.00000 341 8.7501 0.00000 342 8.7698 0.00000 343 8.7799 0.00000 344 8.8062 0.00000 345 8.8205 0.00000 346 8.8662 0.00000 347 8.9055 0.00000 348 8.9487 0.00000 349 8.9538 0.00000 350 9.0425 0.00000 351 9.0486 0.00000 352 9.0598 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2137 2.00000 2 -28.2137 2.00000 3 -27.8518 2.00000 4 -27.8518 2.00000 5 -27.7676 2.00000 6 -27.7676 2.00000 7 -27.7613 2.00000 8 -27.7613 2.00000 9 -23.5650 2.00000 10 -23.5578 2.00000 11 -23.5012 2.00000 12 -23.4967 2.00000 13 -23.2559 2.00000 14 -23.2494 2.00000 15 -23.1953 2.00000 16 -23.1917 2.00000 17 -20.0912 2.00000 18 -20.0611 2.00000 19 -20.0321 2.00000 20 -20.0033 2.00000 21 -19.9258 2.00000 22 -19.9054 2.00000 23 -19.8799 2.00000 24 -19.8781 2.00000 25 -19.8401 2.00000 26 -19.8184 2.00000 27 -19.7833 2.00000 28 -19.7824 2.00000 29 -19.6933 2.00000 30 -19.6921 2.00000 31 -19.6800 2.00000 32 -19.6645 2.00000 33 -19.6595 2.00000 34 -19.6386 2.00000 35 -19.6343 2.00000 36 -19.6266 2.00000 37 -19.4130 2.00000 38 -19.3807 2.00000 39 -19.3706 2.00000 40 -19.3607 2.00000 41 -19.3312 2.00000 42 -19.3228 2.00000 43 -19.2960 2.00000 44 -19.2945 2.00000 45 -19.2784 2.00000 46 -19.2714 2.00000 47 -19.2351 2.00000 48 -19.2159 2.00000 49 -19.1886 2.00000 50 -19.1619 2.00000 51 -19.0975 2.00000 52 -19.0712 2.00000 53 -19.0647 2.00000 54 -19.0617 2.00000 55 -19.0146 2.00000 56 -19.0086 2.00000 57 -19.0065 2.00000 58 -18.9976 2.00000 59 -18.9655 2.00000 60 -18.9453 2.00000 61 -18.9092 2.00000 62 -18.8852 2.00000 63 -13.5230 2.00000 64 -13.5229 2.00000 65 -12.9868 2.00000 66 -12.9862 2.00000 67 -12.9008 2.00000 68 -12.9004 2.00000 69 -12.8528 2.00000 70 -12.8524 2.00000 71 -11.7161 2.00000 72 -11.7156 2.00000 73 -11.7142 2.00000 74 -11.7135 2.00000 75 -11.6882 2.00000 76 -11.6881 2.00000 77 -11.3834 2.00000 78 -11.3832 2.00000 79 -11.3592 2.00000 80 -11.3591 2.00000 81 -11.3494 2.00000 82 -11.3493 2.00000 83 -11.3387 2.00000 84 -11.3383 2.00000 85 -11.3090 2.00000 86 -11.3090 2.00000 87 -11.2805 2.00000 88 -11.2804 2.00000 89 -11.2553 2.00000 90 -11.2549 2.00000 91 -11.2524 2.00000 92 -11.2521 2.00000 93 -11.2405 2.00000 94 -11.2405 2.00000 95 -9.5872 2.00000 96 -9.4591 2.00000 97 -9.3775 2.00000 98 -9.2598 2.00000 99 -9.1697 2.00000 100 -9.0473 2.00000 101 -8.9539 2.00000 102 -8.8409 2.00000 103 -8.1304 2.00000 104 -8.0053 2.00000 105 -7.9664 2.00000 106 -7.8494 2.00000 107 -7.8379 2.00000 108 -7.8225 2.00000 109 -7.7677 2.00000 110 -7.7675 2.00000 111 -7.6928 2.00000 112 -7.6908 2.00000 113 -7.5994 2.00000 114 -7.5875 2.00000 115 -7.5695 2.00000 116 -7.5594 2.00000 117 -7.5272 2.00000 118 -7.5230 2.00000 119 -7.4532 2.00000 120 -7.4437 2.00000 121 -7.3842 2.00000 122 -7.3276 2.00000 123 -7.2787 2.00000 124 -7.2216 2.00000 125 -7.1485 2.00000 126 -7.1240 2.00000 127 -7.0981 2.00000 128 -7.0868 2.00000 129 -6.8574 2.00000 130 -6.8439 2.00000 131 -6.8092 2.00000 132 -6.7702 2.00000 133 -6.7343 2.00000 134 -6.6851 2.00000 135 -6.6767 2.00000 136 -6.6376 2.00000 137 -6.5627 2.00000 138 -6.5219 2.00000 139 -6.4929 2.00000 140 -6.3855 2.00000 141 -6.3728 2.00000 142 -6.3605 2.00000 143 -6.2351 2.00000 144 -6.2329 2.00000 145 -6.0915 2.00000 146 -6.0736 2.00000 147 -5.8896 2.00000 148 -5.8664 2.00000 149 -5.4821 2.00000 150 -5.4647 2.00000 151 -5.3464 2.00000 152 -5.3021 2.00000 153 -5.0690 2.00000 154 -5.0524 2.00000 155 -5.0294 2.00000 156 -4.9862 2.00000 157 -4.8992 2.00000 158 -4.8680 2.00000 159 -4.7143 2.00000 160 -4.7090 2.00000 161 -4.6246 2.00000 162 -4.6035 2.00000 163 -4.5669 2.00000 164 -4.5511 2.00000 165 -4.4774 2.00000 166 -4.4698 2.00000 167 -4.3027 2.00000 168 -4.2771 2.00000 169 -3.9527 2.00000 170 -3.8695 2.00000 171 -3.8091 2.00000 172 -3.7926 2.00000 173 -3.7541 2.00000 174 -3.7286 2.00000 175 -3.6753 2.00000 176 -3.6593 2.00000 177 -3.5800 2.00000 178 -3.5733 2.00000 179 -3.5436 2.00000 180 -3.5132 2.00000 181 -3.3996 2.00000 182 -3.3959 2.00000 183 -3.3754 2.00000 184 -3.3620 2.00000 185 -3.3172 2.00000 186 -3.3157 2.00000 187 -3.2989 2.00000 188 -3.2880 2.00000 189 -3.2506 2.00000 190 -3.2329 2.00000 191 -3.1860 2.00000 192 -3.1119 2.00000 193 -3.1054 2.00000 194 -3.0774 2.00000 195 -3.0543 2.00000 196 -3.0203 2.00000 197 -3.0121 2.00000 198 -2.9670 2.00000 199 -2.9221 2.00000 200 -2.8661 2.00000 201 -2.8403 2.00000 202 -2.8265 2.00000 203 -2.7222 2.00000 204 -2.7210 2.00000 205 -2.7033 2.00000 206 -2.6916 2.00000 207 -2.6734 2.00000 208 -2.6586 2.00000 209 -2.5553 2.00000 210 -2.5222 2.00000 211 -2.4252 2.00000 212 -2.4227 2.00000 213 -2.3728 2.00000 214 -2.3679 2.00000 215 -2.3322 2.00000 216 -2.3243 2.00000 217 -2.3238 2.00000 218 -2.2770 2.00000 219 -2.2363 2.00000 220 -2.1344 2.00000 221 -2.0846 2.00000 222 -2.0693 2.00000 223 -2.0497 2.00000 224 -1.9314 2.00000 225 -1.9261 2.00000 226 -1.9045 2.00000 227 -1.8941 2.00000 228 -1.8821 2.00000 229 -1.6842 2.00000 230 -1.6813 2.00000 231 -1.6666 2.00000 232 -1.6540 2.00000 233 -1.6457 2.00000 234 -1.5955 2.00000 235 -1.5481 2.00000 236 -1.5460 2.00000 237 -1.4427 2.00000 238 -1.4299 2.00000 239 -1.4053 2.00000 240 -1.3470 2.00000 241 -1.3462 2.00000 242 -1.3193 2.00000 243 -1.2902 2.00000 244 -1.2872 2.00000 245 -1.2592 2.00000 246 -1.2368 2.00000 247 -1.2232 2.00000 248 -1.2176 2.00000 249 -1.1851 2.00000 250 -1.1554 2.00000 251 -1.1494 2.00000 252 -1.1075 2.00000 253 -1.1070 2.00000 254 -1.1064 2.00000 255 -1.0689 2.00000 256 -1.0651 2.00000 257 -1.0552 2.00000 258 -1.0189 2.00000 259 -1.0100 2.00000 260 -0.9980 2.00000 261 -0.9904 2.00000 262 -0.9762 2.00000 263 -0.9663 2.00000 264 -0.9649 2.00000 265 -0.9406 2.00000 266 -0.9278 2.00000 267 -0.9164 2.00000 268 -0.9010 2.00000 269 -0.8808 2.00000 270 -0.8602 2.00000 271 -0.8402 2.00000 272 -0.8075 2.00000 273 -0.8068 2.00000 274 -0.7637 2.00000 275 -0.7133 2.00000 276 -0.7068 2.00000 277 -0.6957 2.00000 278 -0.6487 2.00000 279 -0.5118 2.00000 280 -0.5009 2.00000 281 4.8195 0.00000 282 4.9820 0.00000 283 5.8999 0.00000 284 5.9713 0.00000 285 6.2413 0.00000 286 6.4167 0.00000 287 6.4473 0.00000 288 6.5582 0.00000 289 6.6958 0.00000 290 6.8103 0.00000 291 6.9345 0.00000 292 7.0177 0.00000 293 7.0702 0.00000 294 7.0841 0.00000 295 7.1035 0.00000 296 7.2215 0.00000 297 7.2320 0.00000 298 7.3492 0.00000 299 7.3578 0.00000 300 7.3733 0.00000 301 7.4405 0.00000 302 7.4535 0.00000 303 7.5443 0.00000 304 7.6017 0.00000 305 7.6181 0.00000 306 7.6524 0.00000 307 7.6927 0.00000 308 7.7113 0.00000 309 7.7188 0.00000 310 7.7755 0.00000 311 7.7911 0.00000 312 7.8176 0.00000 313 7.8468 0.00000 314 7.8671 0.00000 315 7.8960 0.00000 316 7.9441 0.00000 317 7.9667 0.00000 318 8.0124 0.00000 319 8.0447 0.00000 320 8.0664 0.00000 321 8.1110 0.00000 322 8.1513 0.00000 323 8.1617 0.00000 324 8.2119 0.00000 325 8.2689 0.00000 326 8.2756 0.00000 327 8.2973 0.00000 328 8.3170 0.00000 329 8.3659 0.00000 330 8.3774 0.00000 331 8.3931 0.00000 332 8.4539 0.00000 333 8.4814 0.00000 334 8.5229 0.00000 335 8.5582 0.00000 336 8.6040 0.00000 337 8.6077 0.00000 338 8.6502 0.00000 339 8.6803 0.00000 340 8.7489 0.00000 341 8.7626 0.00000 342 8.7651 0.00000 343 8.7837 0.00000 344 8.8097 0.00000 345 8.8276 0.00000 346 8.8590 0.00000 347 8.9332 0.00000 348 8.9692 0.00000 349 8.9759 0.00000 350 9.0067 0.00000 351 9.0339 0.00000 352 9.0593 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2137 2.00000 2 -28.2137 2.00000 3 -27.8518 2.00000 4 -27.8518 2.00000 5 -27.7676 2.00000 6 -27.7676 2.00000 7 -27.7613 2.00000 8 -27.7612 2.00000 9 -23.5643 2.00000 10 -23.5585 2.00000 11 -23.5020 2.00000 12 -23.4959 2.00000 13 -23.2563 2.00000 14 -23.2490 2.00000 15 -23.1948 2.00000 16 -23.1921 2.00000 17 -20.0916 2.00000 18 -20.0614 2.00000 19 -20.0316 2.00000 20 -20.0025 2.00000 21 -19.9244 2.00000 22 -19.9063 2.00000 23 -19.8803 2.00000 24 -19.8789 2.00000 25 -19.8408 2.00000 26 -19.8175 2.00000 27 -19.7855 2.00000 28 -19.7813 2.00000 29 -19.6935 2.00000 30 -19.6909 2.00000 31 -19.6831 2.00000 32 -19.6631 2.00000 33 -19.6562 2.00000 34 -19.6419 2.00000 35 -19.6349 2.00000 36 -19.6246 2.00000 37 -19.4101 2.00000 38 -19.3824 2.00000 39 -19.3707 2.00000 40 -19.3621 2.00000 41 -19.3360 2.00000 42 -19.3194 2.00000 43 -19.2976 2.00000 44 -19.2916 2.00000 45 -19.2786 2.00000 46 -19.2701 2.00000 47 -19.2413 2.00000 48 -19.2086 2.00000 49 -19.1844 2.00000 50 -19.1678 2.00000 51 -19.0984 2.00000 52 -19.0709 2.00000 53 -19.0647 2.00000 54 -19.0615 2.00000 55 -19.0152 2.00000 56 -19.0083 2.00000 57 -19.0066 2.00000 58 -18.9968 2.00000 59 -18.9656 2.00000 60 -18.9451 2.00000 61 -18.9092 2.00000 62 -18.8855 2.00000 63 -13.5236 2.00000 64 -13.5223 2.00000 65 -12.9886 2.00000 66 -12.9844 2.00000 67 -12.9011 2.00000 68 -12.8997 2.00000 69 -12.8545 2.00000 70 -12.8509 2.00000 71 -11.7163 2.00000 72 -11.7155 2.00000 73 -11.7141 2.00000 74 -11.7136 2.00000 75 -11.6883 2.00000 76 -11.6880 2.00000 77 -11.3853 2.00000 78 -11.3805 2.00000 79 -11.3580 2.00000 80 -11.3578 2.00000 81 -11.3538 2.00000 82 -11.3505 2.00000 83 -11.3381 2.00000 84 -11.3362 2.00000 85 -11.3100 2.00000 86 -11.3089 2.00000 87 -11.2828 2.00000 88 -11.2782 2.00000 89 -11.2569 2.00000 90 -11.2533 2.00000 91 -11.2530 2.00000 92 -11.2509 2.00000 93 -11.2417 2.00000 94 -11.2397 2.00000 95 -9.5982 2.00000 96 -9.4243 2.00000 97 -9.3835 2.00000 98 -9.2405 2.00000 99 -9.2064 2.00000 100 -9.0304 2.00000 101 -9.0165 2.00000 102 -8.7900 2.00000 103 -8.1321 2.00000 104 -8.0113 2.00000 105 -7.9502 2.00000 106 -7.8744 2.00000 107 -7.8423 2.00000 108 -7.8211 2.00000 109 -7.7724 2.00000 110 -7.7503 2.00000 111 -7.7444 2.00000 112 -7.6054 2.00000 113 -7.6024 2.00000 114 -7.5978 2.00000 115 -7.5849 2.00000 116 -7.5678 2.00000 117 -7.5182 2.00000 118 -7.5016 2.00000 119 -7.4555 2.00000 120 -7.4294 2.00000 121 -7.3798 2.00000 122 -7.3568 2.00000 123 -7.3237 2.00000 124 -7.2276 2.00000 125 -7.1199 2.00000 126 -7.1139 2.00000 127 -7.1000 2.00000 128 -7.0321 2.00000 129 -6.9502 2.00000 130 -6.8804 2.00000 131 -6.7472 2.00000 132 -6.7410 2.00000 133 -6.7398 2.00000 134 -6.6906 2.00000 135 -6.6569 2.00000 136 -6.6504 2.00000 137 -6.5698 2.00000 138 -6.5275 2.00000 139 -6.5023 2.00000 140 -6.3791 2.00000 141 -6.3721 2.00000 142 -6.3535 2.00000 143 -6.2438 2.00000 144 -6.2273 2.00000 145 -6.1007 2.00000 146 -6.0621 2.00000 147 -5.8817 2.00000 148 -5.8752 2.00000 149 -5.5126 2.00000 150 -5.4145 2.00000 151 -5.3679 2.00000 152 -5.2987 2.00000 153 -5.0864 2.00000 154 -5.0646 2.00000 155 -4.9945 2.00000 156 -4.9848 2.00000 157 -4.9231 2.00000 158 -4.8227 2.00000 159 -4.7558 2.00000 160 -4.7011 2.00000 161 -4.6374 2.00000 162 -4.5937 2.00000 163 -4.5802 2.00000 164 -4.5120 2.00000 165 -4.4910 2.00000 166 -4.4786 2.00000 167 -4.3071 2.00000 168 -4.2744 2.00000 169 -3.9679 2.00000 170 -3.8462 2.00000 171 -3.8313 2.00000 172 -3.7883 2.00000 173 -3.7523 2.00000 174 -3.7474 2.00000 175 -3.6516 2.00000 176 -3.6274 2.00000 177 -3.6125 2.00000 178 -3.5565 2.00000 179 -3.5357 2.00000 180 -3.5294 2.00000 181 -3.4307 2.00000 182 -3.3961 2.00000 183 -3.3740 2.00000 184 -3.3610 2.00000 185 -3.3288 2.00000 186 -3.3058 2.00000 187 -3.2908 2.00000 188 -3.2797 2.00000 189 -3.2413 2.00000 190 -3.2281 2.00000 191 -3.1875 2.00000 192 -3.1432 2.00000 193 -3.1164 2.00000 194 -3.0677 2.00000 195 -3.0410 2.00000 196 -3.0095 2.00000 197 -2.9948 2.00000 198 -2.9455 2.00000 199 -2.9313 2.00000 200 -2.8600 2.00000 201 -2.8548 2.00000 202 -2.8051 2.00000 203 -2.7306 2.00000 204 -2.7227 2.00000 205 -2.7182 2.00000 206 -2.6896 2.00000 207 -2.6837 2.00000 208 -2.6435 2.00000 209 -2.5667 2.00000 210 -2.5149 2.00000 211 -2.4490 2.00000 212 -2.4097 2.00000 213 -2.3639 2.00000 214 -2.3590 2.00000 215 -2.3447 2.00000 216 -2.3353 2.00000 217 -2.3250 2.00000 218 -2.2319 2.00000 219 -2.2115 2.00000 220 -2.1727 2.00000 221 -2.0801 2.00000 222 -2.0646 2.00000 223 -2.0616 2.00000 224 -1.9390 2.00000 225 -1.9322 2.00000 226 -1.9179 2.00000 227 -1.8989 2.00000 228 -1.8737 2.00000 229 -1.6843 2.00000 230 -1.6721 2.00000 231 -1.6673 2.00000 232 -1.6580 2.00000 233 -1.6469 2.00000 234 -1.5943 2.00000 235 -1.5452 2.00000 236 -1.5420 2.00000 237 -1.4452 2.00000 238 -1.4242 2.00000 239 -1.4126 2.00000 240 -1.3737 2.00000 241 -1.3517 2.00000 242 -1.3015 2.00000 243 -1.2965 2.00000 244 -1.2954 2.00000 245 -1.2643 2.00000 246 -1.2429 2.00000 247 -1.2009 2.00000 248 -1.1945 2.00000 249 -1.1931 2.00000 250 -1.1596 2.00000 251 -1.1434 2.00000 252 -1.1218 2.00000 253 -1.1124 2.00000 254 -1.0963 2.00000 255 -1.0663 2.00000 256 -1.0455 2.00000 257 -1.0427 2.00000 258 -1.0340 2.00000 259 -1.0130 2.00000 260 -1.0128 2.00000 261 -1.0080 2.00000 262 -0.9969 2.00000 263 -0.9501 2.00000 264 -0.9496 2.00000 265 -0.9403 2.00000 266 -0.9267 2.00000 267 -0.9262 2.00000 268 -0.8809 2.00000 269 -0.8661 2.00000 270 -0.8523 2.00000 271 -0.8470 2.00000 272 -0.8323 2.00000 273 -0.8063 2.00000 274 -0.7639 2.00000 275 -0.7178 2.00000 276 -0.7049 2.00000 277 -0.6950 2.00000 278 -0.6559 2.00000 279 -0.5087 2.00000 280 -0.4939 2.00000 281 5.0083 0.00000 282 5.1819 0.00000 283 5.2537 0.00000 284 5.7860 0.00000 285 6.3549 0.00000 286 6.4330 0.00000 287 6.6484 0.00000 288 6.7141 0.00000 289 6.7941 0.00000 290 6.8868 0.00000 291 6.9116 0.00000 292 6.9539 0.00000 293 7.0626 0.00000 294 7.1643 0.00000 295 7.1780 0.00000 296 7.1938 0.00000 297 7.2171 0.00000 298 7.2760 0.00000 299 7.2964 0.00000 300 7.3560 0.00000 301 7.4150 0.00000 302 7.5499 0.00000 303 7.5648 0.00000 304 7.5919 0.00000 305 7.6564 0.00000 306 7.6756 0.00000 307 7.6850 0.00000 308 7.7217 0.00000 309 7.7264 0.00000 310 7.7368 0.00000 311 7.8197 0.00000 312 7.8274 0.00000 313 7.8308 0.00000 314 7.8665 0.00000 315 7.8765 0.00000 316 7.9267 0.00000 317 7.9517 0.00000 318 7.9521 0.00000 319 7.9679 0.00000 320 8.0675 0.00000 321 8.0680 0.00000 322 8.1018 0.00000 323 8.2149 0.00000 324 8.2444 0.00000 325 8.2581 0.00000 326 8.2685 0.00000 327 8.3010 0.00000 328 8.3026 0.00000 329 8.4022 0.00000 330 8.4302 0.00000 331 8.4357 0.00000 332 8.4973 0.00000 333 8.5263 0.00000 334 8.5507 0.00000 335 8.5519 0.00000 336 8.5612 0.00000 337 8.5991 0.00000 338 8.6005 0.00000 339 8.6588 0.00000 340 8.6639 0.00000 341 8.7068 0.00000 342 8.7093 0.00000 343 8.7401 0.00000 344 8.8480 0.00000 345 8.8511 0.00000 346 8.8559 0.00000 347 8.8616 0.00000 348 8.8927 0.00000 349 8.9344 0.00000 350 9.0189 0.00000 351 9.0245 0.00000 352 9.0327 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2137 2.00000 2 -28.2137 2.00000 3 -27.8518 2.00000 4 -27.8518 2.00000 5 -27.7676 2.00000 6 -27.7676 2.00000 7 -27.7613 2.00000 8 -27.7612 2.00000 9 -23.5655 2.00000 10 -23.5568 2.00000 11 -23.5003 2.00000 12 -23.4974 2.00000 13 -23.2558 2.00000 14 -23.2502 2.00000 15 -23.1959 2.00000 16 -23.1914 2.00000 17 -20.0969 2.00000 18 -20.0576 2.00000 19 -20.0454 2.00000 20 -19.9887 2.00000 21 -19.9235 2.00000 22 -19.9117 2.00000 23 -19.8765 2.00000 24 -19.8749 2.00000 25 -19.8320 2.00000 26 -19.8256 2.00000 27 -19.7832 2.00000 28 -19.7798 2.00000 29 -19.6945 2.00000 30 -19.6903 2.00000 31 -19.6821 2.00000 32 -19.6752 2.00000 33 -19.6614 2.00000 34 -19.6392 2.00000 35 -19.6334 2.00000 36 -19.6169 2.00000 37 -19.4106 2.00000 38 -19.3778 2.00000 39 -19.3722 2.00000 40 -19.3582 2.00000 41 -19.3272 2.00000 42 -19.3267 2.00000 43 -19.2977 2.00000 44 -19.2940 2.00000 45 -19.2777 2.00000 46 -19.2671 2.00000 47 -19.2292 2.00000 48 -19.2167 2.00000 49 -19.1998 2.00000 50 -19.1603 2.00000 51 -19.0969 2.00000 52 -19.0738 2.00000 53 -19.0663 2.00000 54 -19.0618 2.00000 55 -19.0141 2.00000 56 -19.0100 2.00000 57 -19.0097 2.00000 58 -18.9982 2.00000 59 -18.9647 2.00000 60 -18.9448 2.00000 61 -18.9093 2.00000 62 -18.8853 2.00000 63 -13.5257 2.00000 64 -13.5252 2.00000 65 -12.9906 2.00000 66 -12.9857 2.00000 67 -12.8934 2.00000 68 -12.8926 2.00000 69 -12.8547 2.00000 70 -12.8502 2.00000 71 -11.7168 2.00000 72 -11.7162 2.00000 73 -11.7149 2.00000 74 -11.7133 2.00000 75 -11.6905 2.00000 76 -11.6899 2.00000 77 -11.3860 2.00000 78 -11.3808 2.00000 79 -11.3591 2.00000 80 -11.3574 2.00000 81 -11.3538 2.00000 82 -11.3510 2.00000 83 -11.3384 2.00000 84 -11.3374 2.00000 85 -11.3103 2.00000 86 -11.3080 2.00000 87 -11.2829 2.00000 88 -11.2783 2.00000 89 -11.2557 2.00000 90 -11.2537 2.00000 91 -11.2536 2.00000 92 -11.2514 2.00000 93 -11.2420 2.00000 94 -11.2394 2.00000 95 -9.5554 2.00000 96 -9.3700 2.00000 97 -9.3474 2.00000 98 -9.2674 2.00000 99 -9.1764 2.00000 100 -9.0686 2.00000 101 -9.0505 2.00000 102 -8.8932 2.00000 103 -8.0981 2.00000 104 -8.0628 2.00000 105 -8.0077 2.00000 106 -7.8572 2.00000 107 -7.8459 2.00000 108 -7.8175 2.00000 109 -7.7758 2.00000 110 -7.7461 2.00000 111 -7.7155 2.00000 112 -7.6419 2.00000 113 -7.6378 2.00000 114 -7.5952 2.00000 115 -7.5798 2.00000 116 -7.5477 2.00000 117 -7.5282 2.00000 118 -7.4872 2.00000 119 -7.4401 2.00000 120 -7.4302 2.00000 121 -7.4192 2.00000 122 -7.3125 2.00000 123 -7.2943 2.00000 124 -7.2211 2.00000 125 -7.1949 2.00000 126 -7.1028 2.00000 127 -7.0300 2.00000 128 -7.0089 2.00000 129 -6.8644 2.00000 130 -6.8559 2.00000 131 -6.8130 2.00000 132 -6.7737 2.00000 133 -6.7089 2.00000 134 -6.6999 2.00000 135 -6.6811 2.00000 136 -6.6435 2.00000 137 -6.5310 2.00000 138 -6.4895 2.00000 139 -6.4594 2.00000 140 -6.4250 2.00000 141 -6.4101 2.00000 142 -6.3008 2.00000 143 -6.2932 2.00000 144 -6.2680 2.00000 145 -6.0880 2.00000 146 -6.0750 2.00000 147 -5.8922 2.00000 148 -5.8544 2.00000 149 -5.5011 2.00000 150 -5.4327 2.00000 151 -5.3064 2.00000 152 -5.2857 2.00000 153 -5.1202 2.00000 154 -5.0499 2.00000 155 -5.0028 2.00000 156 -4.9896 2.00000 157 -4.9533 2.00000 158 -4.8069 2.00000 159 -4.7170 2.00000 160 -4.6873 2.00000 161 -4.6687 2.00000 162 -4.6368 2.00000 163 -4.5984 2.00000 164 -4.5055 2.00000 165 -4.4594 2.00000 166 -4.4244 2.00000 167 -4.3841 2.00000 168 -4.3558 2.00000 169 -3.9273 2.00000 170 -3.9117 2.00000 171 -3.8634 2.00000 172 -3.7637 2.00000 173 -3.7290 2.00000 174 -3.7061 2.00000 175 -3.6253 2.00000 176 -3.6044 2.00000 177 -3.5371 2.00000 178 -3.4723 2.00000 179 -3.4685 2.00000 180 -3.4520 2.00000 181 -3.4410 2.00000 182 -3.3782 2.00000 183 -3.3488 2.00000 184 -3.3425 2.00000 185 -3.3150 2.00000 186 -3.3114 2.00000 187 -3.2783 2.00000 188 -3.2611 2.00000 189 -3.2553 2.00000 190 -3.2180 2.00000 191 -3.2021 2.00000 192 -3.1820 2.00000 193 -3.1508 2.00000 194 -3.0940 2.00000 195 -3.0804 2.00000 196 -3.0428 2.00000 197 -3.0154 2.00000 198 -3.0064 2.00000 199 -2.9433 2.00000 200 -2.9144 2.00000 201 -2.8753 2.00000 202 -2.7978 2.00000 203 -2.7795 2.00000 204 -2.7665 2.00000 205 -2.7538 2.00000 206 -2.7494 2.00000 207 -2.6821 2.00000 208 -2.6678 2.00000 209 -2.5431 2.00000 210 -2.5283 2.00000 211 -2.4400 2.00000 212 -2.3990 2.00000 213 -2.3813 2.00000 214 -2.3690 2.00000 215 -2.3321 2.00000 216 -2.3299 2.00000 217 -2.2865 2.00000 218 -2.1658 2.00000 219 -2.1602 2.00000 220 -2.1308 2.00000 221 -2.0816 2.00000 222 -2.0781 2.00000 223 -2.0141 2.00000 224 -1.9326 2.00000 225 -1.9106 2.00000 226 -1.9088 2.00000 227 -1.9081 2.00000 228 -1.9009 2.00000 229 -1.6706 2.00000 230 -1.6569 2.00000 231 -1.6531 2.00000 232 -1.6517 2.00000 233 -1.6389 2.00000 234 -1.6217 2.00000 235 -1.5687 2.00000 236 -1.5565 2.00000 237 -1.4545 2.00000 238 -1.4362 2.00000 239 -1.4080 2.00000 240 -1.3534 2.00000 241 -1.3321 2.00000 242 -1.3043 2.00000 243 -1.3041 2.00000 244 -1.2833 2.00000 245 -1.2643 2.00000 246 -1.2402 2.00000 247 -1.2113 2.00000 248 -1.2035 2.00000 249 -1.1825 2.00000 250 -1.1496 2.00000 251 -1.1381 2.00000 252 -1.1090 2.00000 253 -1.1008 2.00000 254 -1.0862 2.00000 255 -1.0772 2.00000 256 -1.0636 2.00000 257 -1.0478 2.00000 258 -1.0419 2.00000 259 -1.0410 2.00000 260 -1.0026 2.00000 261 -0.9994 2.00000 262 -0.9972 2.00000 263 -0.9706 2.00000 264 -0.9644 2.00000 265 -0.9628 2.00000 266 -0.9532 2.00000 267 -0.9090 2.00000 268 -0.9023 2.00000 269 -0.8973 2.00000 270 -0.8555 2.00000 271 -0.8406 2.00000 272 -0.8102 2.00000 273 -0.7995 2.00000 274 -0.7985 2.00000 275 -0.7278 2.00000 276 -0.7056 2.00000 277 -0.6969 2.00000 278 -0.6920 2.00000 279 -0.5068 2.00000 280 -0.4846 2.00000 281 5.0349 0.00000 282 5.2563 0.00000 283 6.0075 0.00000 284 6.0252 0.00000 285 6.1233 0.00000 286 6.2370 0.00000 287 6.3846 0.00000 288 6.5832 0.00000 289 6.5873 0.00000 290 6.6527 0.00000 291 6.8531 0.00000 292 6.8574 0.00000 293 6.9064 0.00000 294 6.9804 0.00000 295 7.1019 0.00000 296 7.1455 0.00000 297 7.1778 0.00000 298 7.2134 0.00000 299 7.2327 0.00000 300 7.4010 0.00000 301 7.4241 0.00000 302 7.4681 0.00000 303 7.5193 0.00000 304 7.5748 0.00000 305 7.6225 0.00000 306 7.6453 0.00000 307 7.6858 0.00000 308 7.7061 0.00000 309 7.7807 0.00000 310 7.8509 0.00000 311 7.8550 0.00000 312 7.8800 0.00000 313 7.8891 0.00000 314 7.8929 0.00000 315 7.9275 0.00000 316 7.9738 0.00000 317 8.0287 0.00000 318 8.0787 0.00000 319 8.0803 0.00000 320 8.1150 0.00000 321 8.1777 0.00000 322 8.1892 0.00000 323 8.2171 0.00000 324 8.2315 0.00000 325 8.3104 0.00000 326 8.3316 0.00000 327 8.3481 0.00000 328 8.3917 0.00000 329 8.3964 0.00000 330 8.4137 0.00000 331 8.4167 0.00000 332 8.5371 0.00000 333 8.5716 0.00000 334 8.5765 0.00000 335 8.5943 0.00000 336 8.6274 0.00000 337 8.6335 0.00000 338 8.6901 0.00000 339 8.6907 0.00000 340 8.7149 0.00000 341 8.7257 0.00000 342 8.7620 0.00000 343 8.7771 0.00000 344 8.7983 0.00000 345 8.8897 0.00000 346 8.9065 0.00000 347 8.9191 0.00000 348 8.9247 0.00000 349 8.9557 0.00000 350 8.9561 0.00000 351 9.0386 0.00000 352 9.0403 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2137 2.00000 2 -28.2137 2.00000 3 -27.8518 2.00000 4 -27.8518 2.00000 5 -27.7676 2.00000 6 -27.7676 2.00000 7 -27.7613 2.00000 8 -27.7613 2.00000 9 -23.5647 2.00000 10 -23.5575 2.00000 11 -23.5011 2.00000 12 -23.4966 2.00000 13 -23.2562 2.00000 14 -23.2498 2.00000 15 -23.1954 2.00000 16 -23.1918 2.00000 17 -20.0967 2.00000 18 -20.0576 2.00000 19 -20.0456 2.00000 20 -19.9891 2.00000 21 -19.9218 2.00000 22 -19.9105 2.00000 23 -19.8777 2.00000 24 -19.8772 2.00000 25 -19.8297 2.00000 26 -19.8257 2.00000 27 -19.7826 2.00000 28 -19.7821 2.00000 29 -19.6931 2.00000 30 -19.6924 2.00000 31 -19.6848 2.00000 32 -19.6722 2.00000 33 -19.6599 2.00000 34 -19.6385 2.00000 35 -19.6363 2.00000 36 -19.6154 2.00000 37 -19.4079 2.00000 38 -19.3801 2.00000 39 -19.3721 2.00000 40 -19.3594 2.00000 41 -19.3315 2.00000 42 -19.3228 2.00000 43 -19.2962 2.00000 44 -19.2954 2.00000 45 -19.2772 2.00000 46 -19.2666 2.00000 47 -19.2353 2.00000 48 -19.2121 2.00000 49 -19.1926 2.00000 50 -19.1657 2.00000 51 -19.0977 2.00000 52 -19.0735 2.00000 53 -19.0668 2.00000 54 -19.0611 2.00000 55 -19.0147 2.00000 56 -19.0108 2.00000 57 -19.0088 2.00000 58 -18.9974 2.00000 59 -18.9649 2.00000 60 -18.9447 2.00000 61 -18.9093 2.00000 62 -18.8855 2.00000 63 -13.5255 2.00000 64 -13.5253 2.00000 65 -12.9884 2.00000 66 -12.9880 2.00000 67 -12.8932 2.00000 68 -12.8928 2.00000 69 -12.8524 2.00000 70 -12.8522 2.00000 71 -11.7168 2.00000 72 -11.7165 2.00000 73 -11.7143 2.00000 74 -11.7137 2.00000 75 -11.6903 2.00000 76 -11.6901 2.00000 77 -11.3839 2.00000 78 -11.3838 2.00000 79 -11.3595 2.00000 80 -11.3592 2.00000 81 -11.3497 2.00000 82 -11.3496 2.00000 83 -11.3398 2.00000 84 -11.3393 2.00000 85 -11.3090 2.00000 86 -11.3089 2.00000 87 -11.2806 2.00000 88 -11.2805 2.00000 89 -11.2548 2.00000 90 -11.2545 2.00000 91 -11.2530 2.00000 92 -11.2528 2.00000 93 -11.2406 2.00000 94 -11.2405 2.00000 95 -9.5551 2.00000 96 -9.3696 2.00000 97 -9.3465 2.00000 98 -9.2602 2.00000 99 -9.1782 2.00000 100 -9.0771 2.00000 101 -9.0531 2.00000 102 -8.8882 2.00000 103 -8.0980 2.00000 104 -8.0609 2.00000 105 -8.0097 2.00000 106 -7.8641 2.00000 107 -7.8520 2.00000 108 -7.7987 2.00000 109 -7.7746 2.00000 110 -7.7432 2.00000 111 -7.7059 2.00000 112 -7.6940 2.00000 113 -7.6491 2.00000 114 -7.5706 2.00000 115 -7.5542 2.00000 116 -7.5333 2.00000 117 -7.5217 2.00000 118 -7.5106 2.00000 119 -7.4419 2.00000 120 -7.4220 2.00000 121 -7.4075 2.00000 122 -7.3150 2.00000 123 -7.3074 2.00000 124 -7.2208 2.00000 125 -7.2092 2.00000 126 -7.0937 2.00000 127 -7.0267 2.00000 128 -7.0055 2.00000 129 -6.8812 2.00000 130 -6.8504 2.00000 131 -6.8123 2.00000 132 -6.7871 2.00000 133 -6.7067 2.00000 134 -6.6839 2.00000 135 -6.6786 2.00000 136 -6.6683 2.00000 137 -6.5174 2.00000 138 -6.4647 2.00000 139 -6.4528 2.00000 140 -6.4483 2.00000 141 -6.4067 2.00000 142 -6.2934 2.00000 143 -6.2895 2.00000 144 -6.2860 2.00000 145 -6.0865 2.00000 146 -6.0744 2.00000 147 -5.8826 2.00000 148 -5.8654 2.00000 149 -5.4780 2.00000 150 -5.4418 2.00000 151 -5.3116 2.00000 152 -5.3041 2.00000 153 -5.0837 2.00000 154 -5.0786 2.00000 155 -5.0222 2.00000 156 -4.9899 2.00000 157 -4.8840 2.00000 158 -4.8675 2.00000 159 -4.6918 2.00000 160 -4.6759 2.00000 161 -4.6698 2.00000 162 -4.6493 2.00000 163 -4.5645 2.00000 164 -4.5556 2.00000 165 -4.4588 2.00000 166 -4.4297 2.00000 167 -4.3893 2.00000 168 -4.3514 2.00000 169 -3.9308 2.00000 170 -3.9190 2.00000 171 -3.8532 2.00000 172 -3.7466 2.00000 173 -3.7285 2.00000 174 -3.7165 2.00000 175 -3.6332 2.00000 176 -3.5925 2.00000 177 -3.5206 2.00000 178 -3.4796 2.00000 179 -3.4720 2.00000 180 -3.4634 2.00000 181 -3.4558 2.00000 182 -3.3660 2.00000 183 -3.3513 2.00000 184 -3.3455 2.00000 185 -3.3240 2.00000 186 -3.2919 2.00000 187 -3.2901 2.00000 188 -3.2623 2.00000 189 -3.2376 2.00000 190 -3.2156 2.00000 191 -3.1990 2.00000 192 -3.1753 2.00000 193 -3.1635 2.00000 194 -3.0710 2.00000 195 -3.0671 2.00000 196 -3.0597 2.00000 197 -3.0045 2.00000 198 -2.9945 2.00000 199 -2.9224 2.00000 200 -2.9198 2.00000 201 -2.8691 2.00000 202 -2.8676 2.00000 203 -2.7854 2.00000 204 -2.7733 2.00000 205 -2.7516 2.00000 206 -2.7270 2.00000 207 -2.6871 2.00000 208 -2.6762 2.00000 209 -2.5365 2.00000 210 -2.5074 2.00000 211 -2.4356 2.00000 212 -2.4015 2.00000 213 -2.3794 2.00000 214 -2.3753 2.00000 215 -2.3344 2.00000 216 -2.3172 2.00000 217 -2.2947 2.00000 218 -2.1841 2.00000 219 -2.1776 2.00000 220 -2.1054 2.00000 221 -2.0835 2.00000 222 -2.0742 2.00000 223 -2.0202 2.00000 224 -1.9278 2.00000 225 -1.9263 2.00000 226 -1.9201 2.00000 227 -1.9134 2.00000 228 -1.8930 2.00000 229 -1.6775 2.00000 230 -1.6527 2.00000 231 -1.6464 2.00000 232 -1.6458 2.00000 233 -1.6367 2.00000 234 -1.6154 2.00000 235 -1.5749 2.00000 236 -1.5409 2.00000 237 -1.4648 2.00000 238 -1.4343 2.00000 239 -1.4081 2.00000 240 -1.3537 2.00000 241 -1.3344 2.00000 242 -1.3122 2.00000 243 -1.2988 2.00000 244 -1.2826 2.00000 245 -1.2555 2.00000 246 -1.2454 2.00000 247 -1.2350 2.00000 248 -1.1874 2.00000 249 -1.1742 2.00000 250 -1.1515 2.00000 251 -1.1349 2.00000 252 -1.1307 2.00000 253 -1.1128 2.00000 254 -1.1018 2.00000 255 -1.0923 2.00000 256 -1.0567 2.00000 257 -1.0445 2.00000 258 -1.0179 2.00000 259 -1.0071 2.00000 260 -1.0052 2.00000 261 -0.9802 2.00000 262 -0.9740 2.00000 263 -0.9673 2.00000 264 -0.9626 2.00000 265 -0.9572 2.00000 266 -0.9424 2.00000 267 -0.9414 2.00000 268 -0.9217 2.00000 269 -0.8829 2.00000 270 -0.8651 2.00000 271 -0.8361 2.00000 272 -0.8341 2.00000 273 -0.8014 2.00000 274 -0.7958 2.00000 275 -0.7560 2.00000 276 -0.7164 2.00000 277 -0.6986 2.00000 278 -0.6440 2.00000 279 -0.5081 2.00000 280 -0.4993 2.00000 281 5.2071 0.00000 282 5.5052 0.00000 283 5.5772 0.00000 284 5.6578 0.00000 285 6.1856 0.00000 286 6.2445 0.00000 287 6.4141 0.00000 288 6.5610 0.00000 289 6.5675 0.00000 290 6.7083 0.00000 291 6.8891 0.00000 292 6.9016 0.00000 293 7.0081 0.00000 294 7.1315 0.00000 295 7.1495 0.00000 296 7.1700 0.00000 297 7.2131 0.00000 298 7.2887 0.00000 299 7.3276 0.00000 300 7.3407 0.00000 301 7.4284 0.00000 302 7.4635 0.00000 303 7.4695 0.00000 304 7.6208 0.00000 305 7.6235 0.00000 306 7.6407 0.00000 307 7.6993 0.00000 308 7.7193 0.00000 309 7.7322 0.00000 310 7.7617 0.00000 311 7.8389 0.00000 312 7.8650 0.00000 313 7.8698 0.00000 314 7.9161 0.00000 315 7.9462 0.00000 316 7.9860 0.00000 317 8.0112 0.00000 318 8.0179 0.00000 319 8.0729 0.00000 320 8.0990 0.00000 321 8.1480 0.00000 322 8.1977 0.00000 323 8.2396 0.00000 324 8.2413 0.00000 325 8.2803 0.00000 326 8.2979 0.00000 327 8.3356 0.00000 328 8.3389 0.00000 329 8.3863 0.00000 330 8.4173 0.00000 331 8.4492 0.00000 332 8.4613 0.00000 333 8.4665 0.00000 334 8.5446 0.00000 335 8.5801 0.00000 336 8.6087 0.00000 337 8.6337 0.00000 338 8.6489 0.00000 339 8.6630 0.00000 340 8.7299 0.00000 341 8.7505 0.00000 342 8.7954 0.00000 343 8.8383 0.00000 344 8.8723 0.00000 345 8.8894 0.00000 346 8.9151 0.00000 347 8.9580 0.00000 348 8.9647 0.00000 349 8.9697 0.00000 350 9.0067 0.00000 351 9.0345 0.00000 352 9.0666 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2137 2.00000 2 -28.2137 2.00000 3 -27.8518 2.00000 4 -27.8518 2.00000 5 -27.7676 2.00000 6 -27.7676 2.00000 7 -27.7613 2.00000 8 -27.7612 2.00000 9 -23.5640 2.00000 10 -23.5583 2.00000 11 -23.5019 2.00000 12 -23.4958 2.00000 13 -23.2567 2.00000 14 -23.2493 2.00000 15 -23.1950 2.00000 16 -23.1923 2.00000 17 -20.0970 2.00000 18 -20.0578 2.00000 19 -20.0451 2.00000 20 -19.9882 2.00000 21 -19.9204 2.00000 22 -19.9114 2.00000 23 -19.8819 2.00000 24 -19.8758 2.00000 25 -19.8267 2.00000 26 -19.8259 2.00000 27 -19.7838 2.00000 28 -19.7824 2.00000 29 -19.6939 2.00000 30 -19.6914 2.00000 31 -19.6872 2.00000 32 -19.6694 2.00000 33 -19.6595 2.00000 34 -19.6408 2.00000 35 -19.6367 2.00000 36 -19.6138 2.00000 37 -19.4048 2.00000 38 -19.3819 2.00000 39 -19.3722 2.00000 40 -19.3607 2.00000 41 -19.3363 2.00000 42 -19.3193 2.00000 43 -19.2979 2.00000 44 -19.2927 2.00000 45 -19.2770 2.00000 46 -19.2665 2.00000 47 -19.2408 2.00000 48 -19.2044 2.00000 49 -19.1900 2.00000 50 -19.1695 2.00000 51 -19.0980 2.00000 52 -19.0736 2.00000 53 -19.0673 2.00000 54 -19.0613 2.00000 55 -19.0152 2.00000 56 -19.0117 2.00000 57 -19.0076 2.00000 58 -18.9967 2.00000 59 -18.9650 2.00000 60 -18.9445 2.00000 61 -18.9092 2.00000 62 -18.8858 2.00000 63 -13.5259 2.00000 64 -13.5249 2.00000 65 -12.9902 2.00000 66 -12.9861 2.00000 67 -12.8938 2.00000 68 -12.8920 2.00000 69 -12.8547 2.00000 70 -12.8500 2.00000 71 -11.7167 2.00000 72 -11.7165 2.00000 73 -11.7155 2.00000 74 -11.7127 2.00000 75 -11.6903 2.00000 76 -11.6900 2.00000 77 -11.3859 2.00000 78 -11.3810 2.00000 79 -11.3587 2.00000 80 -11.3578 2.00000 81 -11.3544 2.00000 82 -11.3505 2.00000 83 -11.3393 2.00000 84 -11.3368 2.00000 85 -11.3099 2.00000 86 -11.3088 2.00000 87 -11.2832 2.00000 88 -11.2780 2.00000 89 -11.2559 2.00000 90 -11.2544 2.00000 91 -11.2532 2.00000 92 -11.2511 2.00000 93 -11.2420 2.00000 94 -11.2393 2.00000 95 -9.5547 2.00000 96 -9.3690 2.00000 97 -9.3454 2.00000 98 -9.2526 2.00000 99 -9.1823 2.00000 100 -9.0804 2.00000 101 -9.0600 2.00000 102 -8.8833 2.00000 103 -8.0991 2.00000 104 -8.0597 2.00000 105 -8.0101 2.00000 106 -7.8761 2.00000 107 -7.8403 2.00000 108 -7.8009 2.00000 109 -7.7738 2.00000 110 -7.7420 2.00000 111 -7.7357 2.00000 112 -7.6515 2.00000 113 -7.6412 2.00000 114 -7.5916 2.00000 115 -7.5718 2.00000 116 -7.5336 2.00000 117 -7.5191 2.00000 118 -7.4726 2.00000 119 -7.4382 2.00000 120 -7.4310 2.00000 121 -7.4063 2.00000 122 -7.3326 2.00000 123 -7.3088 2.00000 124 -7.2407 2.00000 125 -7.1920 2.00000 126 -7.0840 2.00000 127 -7.0243 2.00000 128 -6.9938 2.00000 129 -6.8905 2.00000 130 -6.8725 2.00000 131 -6.8051 2.00000 132 -6.7475 2.00000 133 -6.7425 2.00000 134 -6.7414 2.00000 135 -6.6623 2.00000 136 -6.6380 2.00000 137 -6.4987 2.00000 138 -6.4628 2.00000 139 -6.4553 2.00000 140 -6.4500 2.00000 141 -6.4052 2.00000 142 -6.3132 2.00000 143 -6.2924 2.00000 144 -6.2679 2.00000 145 -6.1000 2.00000 146 -6.0574 2.00000 147 -5.8779 2.00000 148 -5.8756 2.00000 149 -5.4930 2.00000 150 -5.3853 2.00000 151 -5.3485 2.00000 152 -5.3010 2.00000 153 -5.1025 2.00000 154 -5.0684 2.00000 155 -5.0266 2.00000 156 -4.9810 2.00000 157 -4.9421 2.00000 158 -4.8007 2.00000 159 -4.6940 2.00000 160 -4.6686 2.00000 161 -4.6648 2.00000 162 -4.6579 2.00000 163 -4.6031 2.00000 164 -4.5392 2.00000 165 -4.4522 2.00000 166 -4.4375 2.00000 167 -4.3860 2.00000 168 -4.3566 2.00000 169 -3.9306 2.00000 170 -3.9113 2.00000 171 -3.8683 2.00000 172 -3.7497 2.00000 173 -3.7408 2.00000 174 -3.6886 2.00000 175 -3.6187 2.00000 176 -3.5803 2.00000 177 -3.5052 2.00000 178 -3.5048 2.00000 179 -3.4839 2.00000 180 -3.4659 2.00000 181 -3.4387 2.00000 182 -3.3968 2.00000 183 -3.3617 2.00000 184 -3.3321 2.00000 185 -3.2927 2.00000 186 -3.2882 2.00000 187 -3.2823 2.00000 188 -3.2521 2.00000 189 -3.2374 2.00000 190 -3.2175 2.00000 191 -3.2140 2.00000 192 -3.1715 2.00000 193 -3.1643 2.00000 194 -3.0931 2.00000 195 -3.0877 2.00000 196 -3.0703 2.00000 197 -2.9998 2.00000 198 -2.9704 2.00000 199 -2.9347 2.00000 200 -2.9043 2.00000 201 -2.8629 2.00000 202 -2.8560 2.00000 203 -2.7964 2.00000 204 -2.7747 2.00000 205 -2.7544 2.00000 206 -2.7094 2.00000 207 -2.6836 2.00000 208 -2.6699 2.00000 209 -2.5726 2.00000 210 -2.4912 2.00000 211 -2.4232 2.00000 212 -2.4184 2.00000 213 -2.3771 2.00000 214 -2.3616 2.00000 215 -2.3436 2.00000 216 -2.3156 2.00000 217 -2.2941 2.00000 218 -2.1900 2.00000 219 -2.1535 2.00000 220 -2.1188 2.00000 221 -2.0926 2.00000 222 -2.0828 2.00000 223 -2.0229 2.00000 224 -1.9510 2.00000 225 -1.9185 2.00000 226 -1.9097 2.00000 227 -1.9093 2.00000 228 -1.9072 2.00000 229 -1.6746 2.00000 230 -1.6594 2.00000 231 -1.6418 2.00000 232 -1.6406 2.00000 233 -1.6254 2.00000 234 -1.6182 2.00000 235 -1.5668 2.00000 236 -1.5381 2.00000 237 -1.4529 2.00000 238 -1.4403 2.00000 239 -1.4031 2.00000 240 -1.3863 2.00000 241 -1.3302 2.00000 242 -1.3176 2.00000 243 -1.3078 2.00000 244 -1.2994 2.00000 245 -1.2813 2.00000 246 -1.2552 2.00000 247 -1.2000 2.00000 248 -1.1971 2.00000 249 -1.1522 2.00000 250 -1.1450 2.00000 251 -1.1414 2.00000 252 -1.1285 2.00000 253 -1.0972 2.00000 254 -1.0637 2.00000 255 -1.0620 2.00000 256 -1.0523 2.00000 257 -1.0447 2.00000 258 -1.0439 2.00000 259 -1.0363 2.00000 260 -1.0167 2.00000 261 -0.9914 2.00000 262 -0.9806 2.00000 263 -0.9732 2.00000 264 -0.9641 2.00000 265 -0.9570 2.00000 266 -0.9368 2.00000 267 -0.9192 2.00000 268 -0.8966 2.00000 269 -0.8846 2.00000 270 -0.8641 2.00000 271 -0.8534 2.00000 272 -0.8326 2.00000 273 -0.8019 2.00000 274 -0.7936 2.00000 275 -0.7696 2.00000 276 -0.7260 2.00000 277 -0.6928 2.00000 278 -0.6500 2.00000 279 -0.4984 2.00000 280 -0.4983 2.00000 281 5.2964 0.00000 282 5.5195 0.00000 283 5.7336 0.00000 284 5.7699 0.00000 285 5.8441 0.00000 286 5.9967 0.00000 287 6.1687 0.00000 288 6.4932 0.00000 289 6.7892 0.00000 290 6.8088 0.00000 291 6.9559 0.00000 292 7.0509 0.00000 293 7.0636 0.00000 294 7.1363 0.00000 295 7.1566 0.00000 296 7.2021 0.00000 297 7.2165 0.00000 298 7.2650 0.00000 299 7.2951 0.00000 300 7.3879 0.00000 301 7.4387 0.00000 302 7.5237 0.00000 303 7.5827 0.00000 304 7.5913 0.00000 305 7.6009 0.00000 306 7.6744 0.00000 307 7.7007 0.00000 308 7.7219 0.00000 309 7.7260 0.00000 310 7.8151 0.00000 311 7.8331 0.00000 312 7.8441 0.00000 313 7.8527 0.00000 314 7.9236 0.00000 315 7.9388 0.00000 316 7.9611 0.00000 317 8.0016 0.00000 318 8.0328 0.00000 319 8.0547 0.00000 320 8.0829 0.00000 321 8.1103 0.00000 322 8.1438 0.00000 323 8.1809 0.00000 324 8.2248 0.00000 325 8.2295 0.00000 326 8.2704 0.00000 327 8.2772 0.00000 328 8.3534 0.00000 329 8.4003 0.00000 330 8.4328 0.00000 331 8.4392 0.00000 332 8.4683 0.00000 333 8.5177 0.00000 334 8.5704 0.00000 335 8.5706 0.00000 336 8.6169 0.00000 337 8.6543 0.00000 338 8.6600 0.00000 339 8.6707 0.00000 340 8.6883 0.00000 341 8.7286 0.00000 342 8.7477 0.00000 343 8.7592 0.00000 344 8.8551 0.00000 345 8.8595 0.00000 346 8.9547 0.00000 347 8.9745 0.00000 348 8.9928 0.00000 349 9.0342 0.00000 350 9.0414 0.00000 351 9.0664 0.00000 352 9.0719 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 -14.711 0.099 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.099 -2.126 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.786 0.000 -0.000 -16.539 0.000 -0.000 -0.001 -0.001 0.000 -16.789 0.000 0.000 -16.541 0.000 -0.001 -0.001 -0.000 0.000 -16.787 -0.000 0.000 -16.540 0.000 0.000 -16.539 0.000 -0.000 -16.287 0.000 -0.000 -0.001 -0.001 0.000 -16.541 0.000 0.000 -16.289 0.000 -0.001 -0.001 -0.000 0.000 -16.540 -0.000 0.000 -16.288 -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 -0.001 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 -0.022 0.000 0.014 0.022 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.073 0.014 -0.000 -0.064 -0.002 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.221 0.000 0.000 -1.217 -0.000 -0.000 0.032 0.006 0.000 0.000 -0.000 -0.013 0.073 0.000 3.076 -0.040 -0.000 -1.102 0.041 0.000 -0.000 0.030 -0.013 -0.005 -0.022 0.014 0.000 -0.040 3.226 -0.000 0.041 -1.232 0.000 0.000 -0.017 -0.010 -0.009 0.000 -0.000 -1.217 -0.000 -0.000 1.226 0.000 0.000 -0.025 -0.006 -0.000 -0.000 0.000 0.014 -0.064 -0.000 -1.102 0.041 0.000 1.138 -0.042 -0.000 0.000 -0.025 0.014 0.005 0.022 -0.002 -0.000 0.041 -1.232 0.000 -0.042 1.250 -0.000 -0.000 0.014 0.009 0.009 -0.000 -0.000 0.032 0.000 0.000 -0.025 -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 0.007 0.000 -0.000 -0.000 0.001 -0.000 0.000 0.030 -0.017 -0.000 -0.025 0.014 -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 -0.009 0.000 0.005 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: 2925158 Edisp (eV): -12.37783 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.46150 1133.46150 1133.46150 Ewald -5184.78556 -8250.91851 -7154.50990 -0.00006 0.00007 395.80209 Hartree 6018.77198 3957.52468 4412.93022 0.00002 -0.00002 275.92390 E(xc) -2508.73051 -2513.54949 -2509.85840 0.00004 0.00000 1.13378 Local -9092.63578 -4188.01555 -5524.08712 0.00054 -0.00001 -655.04033 n-local -683.94539 -693.61320 -683.91369 0.00436 -0.00322 -2.23953 augment 156.70163 170.69997 155.86163 -0.00041 0.00009 -0.33790 Kinetic 10174.33938 10399.60824 10184.59760 0.06603 -0.00097 -15.57778 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.00041 -14.99985 -13.62075 -0.00000 0.00000 0.45239 ------------------------------------------------------------------------------------- Total -0.82317 0.19779 0.86110 0.00000 0.00000 0.11662 in kB -0.86572 0.20802 0.90562 0.00000 0.00000 0.12265 external pressure = 0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.42 direct lattice vectors reciprocal lattice vectors 19.898286378 -0.000000000 -0.217541026 0.050308808 -0.062293298 0.004868408 9.949143189 8.026545647 -0.108770508 -0.000000000 0.124586596 -0.000000000 -0.924009937 0.000000000 9.548468647 0.001146176 -0.000000000 0.104839751 length of vectors 19.899475492 12.783689461 9.593072910 0.080219278 0.124586596 0.104846017 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.509E-05 0.543E+02 0.127E+03 -.221E-05 -.547E+02 0.509E+00 0.714E-12 0.390E+00 -.385E-02 -.169E-06 -.232E-03 0.127E+03 -.509E-05 -.543E+02 -.127E+03 0.221E-05 0.547E+02 -.509E+00 -.714E-12 -.390E+00 0.385E-02 0.169E-06 0.232E-03 -.139E+03 -.144E-06 0.613E+02 0.139E+03 0.223E-05 -.616E+02 0.604E+00 0.444E-12 0.243E+00 -.141E-02 0.941E-09 0.108E-02 0.139E+03 0.144E-06 -.613E+02 -.139E+03 -.223E-05 0.616E+02 -.604E+00 -.444E-12 -.243E+00 0.141E-02 -.948E-09 -.108E-02 -.351E+02 -.749E+02 -.645E+02 0.345E+02 0.743E+02 0.650E+02 0.539E+00 0.546E+00 -.393E+00 -.243E-02 -.119E-02 -.303E-02 0.351E+02 -.749E+02 0.645E+02 -.345E+02 0.743E+02 -.650E+02 -.539E+00 0.546E+00 0.393E+00 0.243E-02 -.119E-02 0.303E-02 0.351E+02 0.749E+02 0.645E+02 -.345E+02 -.743E+02 -.650E+02 -.539E+00 -.546E+00 0.393E+00 0.243E-02 0.119E-02 0.303E-02 -.351E+02 0.749E+02 -.645E+02 0.345E+02 -.743E+02 0.650E+02 0.539E+00 -.546E+00 -.393E+00 -.243E-02 0.119E-02 -.303E-02 -.889E-11 -.123E-12 -.742E-12 0.423E-11 0.465E-11 -.220E-11 0.698E-24 -.223E-28 0.000E+00 0.927E-12 -.442E-12 -.410E-12 0.406E-13 -.524E-13 -.543E-13 0.115E-12 0.799E-12 0.287E-12 -.310E-24 0.737E-25 0.000E+00 -.101E-11 -.157E-11 0.812E-13 -.276E-13 0.280E-13 -.360E-13 0.333E-13 -.184E-12 -.122E-12 -.155E-24 -.287E-25 0.414E-24 -.765E-12 0.124E-11 0.127E-11 0.268E-11 0.953E-12 -.199E-11 0.717E-12 0.752E-12 -.683E-12 -.106E-23 -.864E-25 0.414E-24 -.859E-12 -.514E-12 0.190E-12 -.738E+00 0.538E+00 0.213E+01 0.751E+00 -.357E+00 -.247E+01 -.134E-01 -.161E+00 0.336E+00 0.434E-04 -.609E-03 0.203E-02 0.738E+00 0.538E+00 -.213E+01 -.751E+00 -.357E+00 0.247E+01 0.134E-01 -.161E+00 -.336E+00 -.434E-04 -.609E-03 -.203E-02 0.738E+00 -.538E+00 -.213E+01 -.751E+00 0.357E+00 0.247E+01 0.134E-01 0.161E+00 -.336E+00 -.434E-04 0.609E-03 -.203E-02 -.738E+00 -.538E+00 0.213E+01 0.751E+00 0.357E+00 -.247E+01 -.134E-01 0.161E+00 0.336E+00 0.434E-04 0.609E-03 0.203E-02 -.550E+02 0.302E+01 -.605E+01 0.540E+02 -.504E+01 0.661E+01 0.102E+01 0.202E+01 -.582E+00 -.509E-02 -.152E-02 0.434E-03 0.550E+02 0.302E+01 0.605E+01 -.540E+02 -.504E+01 -.661E+01 -.102E+01 0.202E+01 0.582E+00 0.509E-02 -.152E-02 -.434E-03 0.550E+02 -.302E+01 0.605E+01 -.540E+02 0.504E+01 -.661E+01 -.102E+01 -.202E+01 0.582E+00 0.509E-02 0.152E-02 -.434E-03 -.550E+02 -.302E+01 -.605E+01 0.540E+02 0.504E+01 0.661E+01 0.102E+01 -.202E+01 -.582E+00 -.509E-02 0.152E-02 0.434E-03 0.523E+02 -.381E+01 0.113E+02 -.548E+02 0.529E+01 -.112E+02 0.245E+01 -.144E+01 -.997E-01 0.227E-02 -.330E-02 -.269E-02 -.523E+02 -.381E+01 -.113E+02 0.548E+02 0.529E+01 0.112E+02 -.245E+01 -.144E+01 0.997E-01 -.227E-02 -.330E-02 0.269E-02 -.523E+02 0.381E+01 -.113E+02 0.548E+02 -.529E+01 0.112E+02 -.245E+01 0.144E+01 0.997E-01 -.227E-02 0.330E-02 0.269E-02 0.523E+02 0.381E+01 0.113E+02 -.548E+02 -.529E+01 -.112E+02 0.245E+01 0.144E+01 -.997E-01 0.227E-02 0.330E-02 -.269E-02 0.103E+02 -.212E-05 -.560E+02 -.107E+02 -.623E-06 0.562E+02 0.387E+00 -.409E-12 -.224E+00 -.481E-02 0.111E-06 0.956E-02 -.103E+02 0.212E-05 0.560E+02 0.107E+02 0.623E-06 -.562E+02 -.387E+00 0.409E-12 0.224E+00 0.481E-02 -.111E-06 -.956E-02 0.342E+02 -.111E-05 0.739E+02 -.348E+02 0.248E-05 -.743E+02 0.636E+00 0.839E-12 0.459E+00 0.130E-02 0.683E-07 0.993E-02 -.342E+02 0.111E-05 -.739E+02 0.348E+02 -.248E-05 0.743E+02 -.636E+00 -.839E-12 -.459E+00 -.130E-02 -.683E-07 -.993E-02 0.214E+02 -.821E+02 0.313E+02 -.216E+02 0.823E+02 -.318E+02 0.221E+00 -.146E+00 0.380E+00 -.588E-02 0.162E-02 0.338E-03 -.214E+02 -.821E+02 -.313E+02 0.216E+02 0.823E+02 0.318E+02 -.221E+00 -.146E+00 -.380E+00 0.588E-02 0.162E-02 -.338E-03 -.214E+02 0.821E+02 -.313E+02 0.216E+02 -.823E+02 0.318E+02 -.221E+00 0.146E+00 -.380E+00 0.588E-02 -.162E-02 -.338E-03 0.214E+02 0.821E+02 0.313E+02 -.216E+02 -.823E+02 -.318E+02 0.221E+00 0.146E+00 0.380E+00 -.588E-02 -.162E-02 0.338E-03 0.242E+02 -.227E+03 0.996E+02 -.342E+02 0.262E+03 -.120E+03 0.101E+02 -.354E+02 0.201E+02 0.115E-03 -.464E-02 -.134E-02 -.242E+02 -.227E+03 -.996E+02 0.342E+02 0.262E+03 0.120E+03 -.101E+02 -.354E+02 -.201E+02 -.115E-03 -.464E-02 0.134E-02 -.242E+02 0.227E+03 -.996E+02 0.342E+02 -.262E+03 0.120E+03 -.101E+02 0.354E+02 -.201E+02 -.115E-03 0.464E-02 0.134E-02 0.242E+02 0.227E+03 0.996E+02 -.342E+02 -.262E+03 -.120E+03 0.101E+02 0.354E+02 0.201E+02 0.115E-03 0.464E-02 -.134E-02 0.101E+02 0.233E+03 0.112E+03 -.189E+02 -.269E+03 -.135E+03 0.885E+01 0.361E+02 0.222E+02 -.555E-02 -.644E-02 0.663E-03 -.101E+02 0.233E+03 -.112E+03 0.189E+02 -.269E+03 0.135E+03 -.885E+01 0.361E+02 -.222E+02 0.555E-02 -.644E-02 -.664E-03 -.101E+02 -.233E+03 -.112E+03 0.189E+02 0.269E+03 0.135E+03 -.885E+01 -.361E+02 -.222E+02 0.555E-02 0.644E-02 -.663E-03 0.101E+02 -.233E+03 0.112E+03 -.189E+02 0.269E+03 -.135E+03 0.885E+01 -.361E+02 0.222E+02 -.555E-02 0.644E-02 0.664E-03 0.357E+02 0.130E+02 -.235E+03 -.500E+02 -.149E+02 0.276E+03 0.144E+02 0.193E+01 -.411E+02 -.137E-02 -.149E-02 0.206E-02 -.357E+02 0.130E+02 0.235E+03 0.500E+02 -.149E+02 -.276E+03 -.144E+02 0.193E+01 0.411E+02 0.137E-02 -.149E-02 -.206E-02 -.357E+02 -.130E+02 0.235E+03 0.500E+02 0.149E+02 -.276E+03 -.144E+02 -.193E+01 0.411E+02 0.137E-02 0.149E-02 -.206E-02 0.357E+02 -.130E+02 -.235E+03 -.500E+02 0.149E+02 0.276E+03 0.144E+02 -.193E+01 -.411E+02 -.137E-02 0.149E-02 0.206E-02 -.117E+02 -.204E+03 0.991E+02 0.326E+01 0.238E+03 -.115E+03 0.851E+01 -.340E+02 0.163E+02 -.317E-02 0.188E-02 0.120E-02 0.117E+02 -.204E+03 -.991E+02 -.326E+01 0.238E+03 0.115E+03 -.851E+01 -.340E+02 -.163E+02 0.317E-02 0.188E-02 -.120E-02 0.117E+02 0.204E+03 -.991E+02 -.326E+01 -.238E+03 0.115E+03 -.851E+01 0.340E+02 -.163E+02 0.317E-02 -.188E-02 -.120E-02 -.117E+02 0.204E+03 0.991E+02 0.326E+01 -.238E+03 -.115E+03 0.851E+01 0.340E+02 0.163E+02 -.317E-02 -.188E-02 0.120E-02 0.804E+01 0.195E+03 0.104E+03 -.185E+02 -.228E+03 -.120E+03 0.105E+02 0.322E+02 0.163E+02 -.778E-03 -.340E-02 -.877E-03 -.804E+01 0.195E+03 -.104E+03 0.185E+02 -.228E+03 0.120E+03 -.105E+02 0.322E+02 -.163E+02 0.778E-03 -.340E-02 0.877E-03 -.804E+01 -.195E+03 -.104E+03 0.185E+02 0.228E+03 0.120E+03 -.105E+02 -.322E+02 -.163E+02 0.778E-03 0.340E-02 0.877E-03 0.804E+01 -.195E+03 0.104E+03 -.185E+02 0.228E+03 -.120E+03 0.105E+02 -.322E+02 0.163E+02 -.778E-03 0.340E-02 -.877E-03 0.262E+02 -.124E+02 -.222E+03 -.388E+02 0.140E+02 0.261E+03 0.127E+02 -.160E+01 -.387E+02 -.635E-03 -.374E-02 0.601E-02 -.262E+02 -.124E+02 0.222E+03 0.388E+02 0.140E+02 -.261E+03 -.127E+02 -.160E+01 0.387E+02 0.635E-03 -.375E-02 -.601E-02 -.262E+02 0.124E+02 0.222E+03 0.388E+02 -.140E+02 -.261E+03 -.127E+02 0.160E+01 0.387E+02 0.635E-03 0.374E-02 -.601E-02 0.262E+02 0.124E+02 -.222E+03 -.388E+02 -.140E+02 0.261E+03 0.127E+02 0.160E+01 -.387E+02 -.635E-03 0.375E-02 0.601E-02 -.247E+03 -.475E+02 -.120E+02 0.288E+03 0.538E+02 0.158E+02 -.404E+02 -.633E+01 -.383E+01 -.233E-02 -.136E-03 -.531E-03 0.247E+03 -.475E+02 0.120E+02 -.288E+03 0.538E+02 -.158E+02 0.404E+02 -.633E+01 0.383E+01 0.233E-02 -.135E-03 0.531E-03 0.247E+03 0.475E+02 0.120E+02 -.288E+03 -.538E+02 -.158E+02 0.404E+02 0.633E+01 0.383E+01 0.233E-02 0.136E-03 0.531E-03 -.247E+03 0.475E+02 -.120E+02 0.288E+03 -.538E+02 0.158E+02 -.404E+02 0.633E+01 -.383E+01 -.233E-02 0.135E-03 -.531E-03 -.278E+03 0.175E+02 -.135E+01 0.325E+03 -.191E+02 0.238E+01 -.469E+02 0.168E+01 -.107E+01 -.395E-02 -.144E-03 0.175E-02 0.278E+03 0.175E+02 0.135E+01 -.325E+03 -.191E+02 -.238E+01 0.469E+02 0.168E+01 0.107E+01 0.395E-02 -.144E-03 -.175E-02 0.278E+03 -.175E+02 0.135E+01 -.325E+03 0.191E+02 -.238E+01 0.469E+02 -.168E+01 0.107E+01 0.395E-02 0.144E-03 -.175E-02 -.278E+03 -.175E+02 -.135E+01 0.325E+03 0.191E+02 0.238E+01 -.469E+02 -.168E+01 -.107E+01 -.395E-02 0.144E-03 0.175E-02 -.113E+02 0.262E-05 -.121E+03 -.280E+01 0.246E-05 0.890E+02 0.142E+02 0.592E-10 0.324E+02 -.125E-01 0.844E-07 0.139E-01 0.113E+02 -.262E-05 0.121E+03 0.280E+01 -.246E-05 -.890E+02 -.142E+02 -.592E-10 -.324E+02 0.125E-01 -.844E-07 -.139E-01 0.488E+00 0.999E-06 -.110E+03 -.453E+01 -.208E-05 0.777E+02 0.405E+01 0.601E-10 0.329E+02 -.107E-02 0.130E-07 -.234E-02 -.488E+00 -.999E-06 0.110E+03 0.453E+01 0.208E-05 -.777E+02 -.405E+01 -.601E-10 -.329E+02 0.107E-02 -.130E-07 0.234E-02 0.263E+02 0.534E+02 -.904E+00 -.315E+02 -.213E+02 -.900E+01 0.520E+01 -.321E+02 0.992E+01 0.222E-02 0.418E-02 0.707E-02 -.263E+02 0.534E+02 0.904E+00 0.315E+02 -.213E+02 0.900E+01 -.520E+01 -.321E+02 -.992E+01 -.222E-02 0.418E-02 -.707E-02 -.263E+02 -.534E+02 0.904E+00 0.315E+02 0.213E+02 0.900E+01 -.520E+01 0.321E+02 -.992E+01 -.222E-02 -.418E-02 -.707E-02 0.263E+02 -.534E+02 -.904E+00 -.315E+02 0.213E+02 -.900E+01 0.520E+01 0.321E+02 0.992E+01 0.222E-02 -.418E-02 0.707E-02 0.192E+02 -.107E+03 0.156E+03 -.541E+02 0.100E+03 -.175E+03 0.349E+02 0.682E+01 0.183E+02 -.170E-02 -.688E-03 0.747E-02 -.192E+02 -.107E+03 -.156E+03 0.541E+02 0.100E+03 0.175E+03 -.349E+02 0.682E+01 -.183E+02 0.170E-02 -.688E-03 -.747E-02 -.192E+02 0.107E+03 -.156E+03 0.541E+02 -.100E+03 0.175E+03 -.349E+02 -.682E+01 -.183E+02 0.170E-02 0.688E-03 -.747E-02 0.192E+02 0.107E+03 0.156E+03 -.541E+02 -.100E+03 -.175E+03 0.349E+02 -.682E+01 0.183E+02 -.170E-02 0.688E-03 0.747E-02 0.221E+02 0.104E+03 0.113E+03 -.590E+02 -.915E+02 -.117E+03 0.369E+02 -.123E+02 0.340E+01 0.402E-02 0.469E-02 -.159E-01 -.221E+02 0.104E+03 -.113E+03 0.590E+02 -.915E+02 0.117E+03 -.369E+02 -.123E+02 -.340E+01 -.402E-02 0.469E-02 0.159E-01 -.221E+02 -.104E+03 -.113E+03 0.590E+02 0.915E+02 0.117E+03 -.369E+02 0.123E+02 -.340E+01 -.402E-02 -.469E-02 0.159E-01 0.221E+02 -.104E+03 0.113E+03 -.590E+02 0.915E+02 -.117E+03 0.369E+02 0.123E+02 0.340E+01 0.402E-02 -.469E-02 -.159E-01 -.179E+02 0.342E+02 -.293E+02 0.391E+02 -.119E+02 0.422E+02 -.211E+02 -.223E+02 -.130E+02 -.248E-02 -.578E-02 0.548E-02 0.179E+02 0.342E+02 0.293E+02 -.391E+02 -.119E+02 -.422E+02 0.211E+02 -.223E+02 0.130E+02 0.248E-02 -.578E-02 -.548E-02 0.179E+02 -.342E+02 0.293E+02 -.391E+02 0.119E+02 -.422E+02 0.211E+02 0.223E+02 0.130E+02 0.248E-02 0.578E-02 -.548E-02 -.179E+02 -.342E+02 -.293E+02 0.391E+02 0.119E+02 0.422E+02 -.211E+02 0.223E+02 -.130E+02 -.248E-02 0.578E-02 0.548E-02 0.336E+02 0.147E-05 -.524E+02 -.617E+02 0.283E-07 0.295E+02 0.282E+02 0.420E-10 0.229E+02 0.373E-02 -.439E-07 -.118E-01 -.336E+02 -.147E-05 0.524E+02 0.617E+02 -.283E-07 -.295E+02 -.282E+02 -.420E-10 -.229E+02 -.373E-02 0.439E-07 0.118E-01 -.732E+02 0.241E-06 -.364E+02 0.810E+02 0.543E-06 0.378E+02 -.784E+01 -.255E-11 -.139E+01 -.375E-03 0.634E-08 0.111E-02 0.732E+02 -.241E-06 0.364E+02 -.810E+02 -.543E-06 -.378E+02 0.784E+01 0.255E-11 0.139E+01 0.375E-03 -.634E-08 -.111E-02 0.306E+02 -.177E-06 -.940E+02 -.345E+02 0.415E-06 0.102E+03 0.394E+01 -.137E-10 -.751E+01 -.394E-03 -.860E-09 0.638E-03 -.306E+02 0.177E-06 0.940E+02 0.345E+02 -.415E-06 -.102E+03 -.394E+01 0.137E-10 0.751E+01 0.394E-03 0.860E-09 -.638E-03 -.530E+02 -.108E-05 -.391E+02 0.597E+02 -.183E-06 0.420E+02 -.676E+01 -.515E-11 -.281E+01 -.449E-04 0.480E-09 -.693E-03 0.530E+02 0.108E-05 0.391E+02 -.597E+02 0.183E-06 -.420E+02 0.676E+01 0.515E-11 0.281E+01 0.449E-04 -.480E-09 0.693E-03 0.483E+02 -.200E-06 -.898E+02 -.535E+02 0.605E-07 0.965E+02 0.521E+01 -.122E-10 -.665E+01 -.671E-04 0.717E-09 -.678E-03 -.483E+02 0.200E-06 0.898E+02 0.535E+02 -.605E-07 -.965E+02 -.521E+01 0.122E-10 0.665E+01 0.671E-04 -.716E-09 0.678E-03 -.362E+02 0.274E+02 -.484E+02 0.406E+02 -.293E+02 0.536E+02 -.441E+01 0.191E+01 -.513E+01 -.427E-03 0.298E-03 -.776E-03 0.362E+02 0.274E+02 0.484E+02 -.406E+02 -.293E+02 -.536E+02 0.441E+01 0.191E+01 0.513E+01 0.427E-03 0.298E-03 0.776E-03 0.362E+02 -.274E+02 0.484E+02 -.406E+02 0.293E+02 -.536E+02 0.441E+01 -.191E+01 0.513E+01 0.427E-03 -.298E-03 0.776E-03 -.362E+02 -.274E+02 -.484E+02 0.406E+02 0.293E+02 0.536E+02 -.441E+01 -.191E+01 -.513E+01 -.427E-03 -.298E-03 -.776E-03 0.411E+02 0.656E+02 0.192E+02 -.453E+02 -.718E+02 -.210E+02 0.415E+01 0.614E+01 0.184E+01 -.777E-03 -.527E-03 -.104E-03 -.411E+02 0.656E+02 -.192E+02 0.453E+02 -.718E+02 0.210E+02 -.415E+01 0.614E+01 -.184E+01 0.777E-03 -.527E-03 0.104E-03 -.411E+02 -.656E+02 -.192E+02 0.453E+02 0.718E+02 0.210E+02 -.415E+01 -.614E+01 -.184E+01 0.777E-03 0.527E-03 0.104E-03 0.411E+02 -.656E+02 0.192E+02 -.453E+02 0.718E+02 -.210E+02 0.415E+01 -.614E+01 0.184E+01 -.777E-03 0.527E-03 -.104E-03 -.627E+02 -.191E+02 0.466E+02 0.697E+02 0.188E+02 -.502E+02 -.698E+01 0.290E+00 0.355E+01 0.135E-03 -.432E-04 0.415E-03 0.627E+02 -.191E+02 -.466E+02 -.697E+02 0.188E+02 0.502E+02 0.698E+01 0.290E+00 -.355E+01 -.134E-03 -.432E-04 -.415E-03 0.627E+02 0.191E+02 -.466E+02 -.697E+02 -.188E+02 0.502E+02 0.698E+01 -.290E+00 -.355E+01 -.135E-03 0.432E-04 -.415E-03 -.627E+02 0.191E+02 0.466E+02 0.697E+02 -.188E+02 -.502E+02 -.698E+01 -.290E+00 0.355E+01 0.134E-03 0.432E-04 0.415E-03 -.184E+02 -.456E+02 -.237E+02 0.196E+02 0.491E+02 0.305E+02 -.122E+01 -.353E+01 -.688E+01 -.324E-03 0.795E-04 0.814E-03 0.184E+02 -.456E+02 0.237E+02 -.196E+02 0.491E+02 -.305E+02 0.122E+01 -.353E+01 0.688E+01 0.324E-03 0.796E-04 -.814E-03 0.184E+02 0.456E+02 0.237E+02 -.196E+02 -.491E+02 -.305E+02 0.122E+01 0.353E+01 0.688E+01 0.324E-03 -.795E-04 -.814E-03 -.184E+02 0.456E+02 -.237E+02 0.196E+02 -.491E+02 0.305E+02 -.122E+01 0.353E+01 -.688E+01 -.324E-03 -.796E-04 0.814E-03 -.530E+02 0.262E+02 0.648E+02 0.586E+02 -.266E+02 -.710E+02 -.560E+01 0.288E+00 0.622E+01 -.911E-03 0.626E-04 -.378E-03 0.530E+02 0.262E+02 -.648E+02 -.586E+02 -.266E+02 0.710E+02 0.560E+01 0.288E+00 -.622E+01 0.911E-03 0.626E-04 0.378E-03 0.530E+02 -.262E+02 -.648E+02 -.586E+02 0.266E+02 0.710E+02 0.560E+01 -.288E+00 -.622E+01 0.911E-03 -.626E-04 0.378E-03 -.530E+02 -.262E+02 0.648E+02 0.586E+02 0.266E+02 -.710E+02 -.560E+01 -.288E+00 0.622E+01 -.911E-03 -.626E-04 -.378E-03 -.312E+02 0.509E+02 -.239E+02 0.339E+02 -.549E+02 0.301E+02 -.272E+01 0.409E+01 -.631E+01 -.515E-04 -.476E-03 -.924E-03 0.312E+02 0.509E+02 0.239E+02 -.339E+02 -.549E+02 -.301E+02 0.272E+01 0.409E+01 0.631E+01 0.515E-04 -.476E-03 0.924E-03 0.312E+02 -.509E+02 0.239E+02 -.339E+02 0.549E+02 -.301E+02 0.272E+01 -.409E+01 0.631E+01 0.515E-04 0.476E-03 0.924E-03 -.312E+02 -.509E+02 -.239E+02 0.339E+02 0.549E+02 0.301E+02 -.272E+01 -.409E+01 -.631E+01 -.515E-04 0.476E-03 -.924E-03 -.354E+01 0.801E+02 -.285E+01 0.431E+01 -.878E+02 0.223E+01 -.803E+00 0.767E+01 0.615E+00 -.429E-03 -.186E-03 0.521E-03 0.354E+01 0.801E+02 0.285E+01 -.431E+01 -.878E+02 -.223E+01 0.803E+00 0.767E+01 -.615E+00 0.429E-03 -.186E-03 -.521E-03 0.354E+01 -.801E+02 0.285E+01 -.431E+01 0.878E+02 -.223E+01 0.803E+00 -.767E+01 -.615E+00 0.429E-03 0.186E-03 -.521E-03 -.354E+01 -.801E+02 -.285E+01 0.431E+01 0.878E+02 0.223E+01 -.803E+00 -.767E+01 0.615E+00 -.429E-03 0.186E-03 0.521E-03 0.463E+02 -.983E+01 0.209E+02 -.530E+02 0.115E+02 -.247E+02 0.677E+01 -.171E+01 0.380E+01 -.939E-03 -.230E-03 0.442E-03 -.463E+02 -.983E+01 -.209E+02 0.530E+02 0.115E+02 0.247E+02 -.677E+01 -.171E+01 -.380E+01 0.939E-03 -.230E-03 -.442E-03 -.463E+02 0.983E+01 -.209E+02 0.530E+02 -.115E+02 0.247E+02 -.677E+01 0.171E+01 -.380E+01 0.939E-03 0.230E-03 -.442E-03 0.463E+02 0.983E+01 0.209E+02 -.530E+02 -.115E+02 -.247E+02 0.677E+01 0.171E+01 0.380E+01 -.939E-03 0.230E-03 0.442E-03 -.593E+02 0.123E-05 0.156E+02 0.664E+02 0.173E-06 -.181E+02 -.706E+01 0.448E-11 0.245E+01 -.809E-03 -.815E-08 -.630E-03 0.593E+02 -.123E-05 -.156E+02 -.664E+02 -.173E-06 0.181E+02 0.706E+01 -.448E-11 -.245E+01 0.809E-03 0.815E-08 0.630E-03 0.135E+02 -.143E-07 -.801E+02 -.139E+02 -.117E-07 0.882E+02 0.438E+00 -.149E-10 -.813E+01 -.916E-04 0.827E-09 -.535E-04 -.135E+02 0.143E-07 0.801E+02 0.139E+02 0.117E-07 -.882E+02 -.438E+00 0.149E-10 0.813E+01 0.916E-04 -.827E-09 0.535E-04 ----------------------------------------------------------------------------------------------- -.182E-09 -.745E-10 0.400E-10 0.195E-13 -.138E-12 0.185E-12 -.833E-15 -.688E-14 0.000E+00 0.960E-11 -.214E-10 -.173E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42884 0.00000 3.85913 0.016557 -0.000000 -0.001391 5.54544 0.00000 5.47180 -0.016557 0.000000 0.001391 2.93615 0.00000 8.85487 -0.004732 0.000000 0.006714 16.03813 0.00000 0.47606 0.004732 -0.000000 -0.006714 23.00670 4.93474 7.77739 0.003232 0.003476 -0.004608 15.86586 4.93474 1.33599 -0.003232 0.003476 0.004608 5.91672 3.09181 1.44476 -0.003232 -0.003476 0.004608 13.05756 3.09181 7.88616 0.003232 -0.003476 -0.004608 9.48714 0.00000 4.66546 0.000000 -0.000000 -0.000000 0.00000 -0.00000 0.00000 0.000000 -0.000000 -0.000000 4.51257 4.01327 4.71985 0.000000 -0.000000 -0.000000 14.46171 4.01327 4.61108 0.000000 -0.000000 -0.000000 19.70339 4.01653 2.13779 -0.000690 -0.001755 0.004727 19.16917 4.01653 6.97560 0.000690 -0.001755 -0.004727 9.22003 4.01002 7.08437 0.000690 0.001755 -0.004727 9.75425 4.01002 2.24656 -0.000690 0.001755 0.004727 21.33469 5.27818 4.70535 -0.026792 -0.005732 0.000140 17.53787 5.27818 4.40804 0.026792 -0.005732 -0.000140 7.58873 2.74837 4.51681 0.026792 0.005732 -0.000140 11.38555 2.74837 4.81412 -0.026792 0.005732 0.000140 17.04184 2.74978 9.23607 0.020553 0.016702 -0.010005 21.83073 2.74978 -0.12268 -0.020553 0.016702 0.010005 11.88158 5.27676 -0.01391 -0.020553 -0.016702 0.010005 7.09269 5.27676 9.34484 0.020553 -0.016702 -0.010005 3.89494 0.00000 2.55245 0.006677 0.000000 0.009914 15.07934 0.00000 6.77848 -0.006677 -0.000000 -0.009914 2.25347 0.00000 5.77965 0.012404 -0.000000 -0.003869 16.72081 0.00000 3.55128 -0.012404 0.000000 0.003869 23.42144 6.23545 1.02062 -0.013178 0.007178 -0.012278 15.45112 6.23545 8.09276 0.013178 0.007178 0.012278 5.50198 1.79110 8.20153 0.013178 -0.007178 0.012278 13.47230 1.79110 1.12939 -0.013178 -0.007178 -0.012278 20.44088 3.86263 8.55769 0.013310 0.012769 -0.012123 18.43168 3.86263 0.55570 -0.013310 0.012769 0.012123 8.48254 4.16391 0.66447 -0.013310 -0.012769 0.012123 10.49174 4.16391 8.66646 0.013310 -0.012769 -0.012123 20.92429 4.16937 3.81707 0.006693 -0.025261 -0.025026 17.94828 4.16937 5.29632 -0.006693 -0.025261 0.025026 7.99913 3.85718 5.40509 -0.006693 0.025261 0.025026 10.97514 3.85718 3.92584 0.006693 0.025261 -0.025026 20.75404 5.09285 6.04878 0.009408 0.014307 0.040731 18.11853 5.09285 3.06461 -0.009408 0.014307 -0.040731 8.16938 2.93370 3.17338 -0.009408 -0.014307 -0.040731 10.80489 2.93370 6.15755 0.009408 -0.014307 0.040731 20.88809 6.59049 4.11635 0.009787 0.024635 -0.009846 17.98447 6.59049 4.99704 -0.009787 0.024635 0.009846 8.03533 1.43605 5.10581 -0.009787 -0.024635 0.009846 10.93895 1.43605 4.22512 0.009787 -0.024635 -0.009846 20.38738 1.45161 8.85159 -0.003238 -0.047893 -0.019630 18.48518 1.45161 0.26180 0.003238 -0.047893 0.019630 8.53604 6.57494 0.37057 0.003238 0.047893 0.019630 10.43824 6.57494 8.96036 -0.003238 0.047893 -0.019630 21.29386 2.95131 1.25544 0.009392 -0.000604 0.011462 17.57870 2.95131 7.85795 -0.009392 -0.000604 -0.011462 7.62956 5.07523 7.96672 -0.009392 0.000604 -0.011462 11.34472 5.07523 1.36421 0.009392 0.000604 0.011462 22.82190 5.34946 4.80486 -0.004296 0.010332 0.008499 16.05066 5.34946 4.30852 0.004296 0.010332 -0.008499 6.10151 2.67708 4.41729 0.004296 -0.010332 -0.008499 12.87276 2.67708 4.91364 -0.004296 -0.010332 0.008499 3.40278 2.69410 0.11399 -0.019566 0.001338 -0.005092 15.57150 2.69410 9.21694 0.019566 0.001338 0.005092 25.52064 5.33245 9.10817 0.019566 -0.001338 0.005092 13.35192 5.33245 0.00522 -0.019566 -0.001338 -0.005092 0.73445 0.00000 1.94180 0.043414 0.000000 0.030071 18.23983 0.00000 7.38913 -0.043414 -0.000000 -0.030071 10.01581 0.00000 6.62380 -0.001392 0.000000 0.014684 8.95846 0.00000 2.70713 0.001392 -0.000000 -0.014684 3.64612 2.74631 6.11252 0.016860 -0.012233 -0.005785 15.32815 2.74631 3.21840 -0.016860 -0.012233 0.005785 25.27730 5.28024 3.10963 -0.016860 0.012233 0.005785 13.59527 5.28024 6.00375 0.016860 0.012233 -0.005785 20.42722 5.83967 1.48552 0.004133 0.022905 -0.011388 18.44535 5.83967 7.62787 -0.004133 0.022905 0.011388 8.49620 2.18688 7.73664 -0.004133 -0.022905 0.011388 10.47807 2.18688 1.59429 0.004133 -0.022905 -0.011388 19.83197 2.20478 6.18449 0.015767 0.007243 0.006142 19.04059 2.20478 2.92890 -0.015767 0.007243 -0.006142 9.09144 5.82176 3.03767 -0.015767 -0.007243 -0.006142 9.88283 5.82176 6.29326 0.015767 -0.007243 0.006142 3.60445 2.99854 3.18588 0.003005 -0.013644 -0.000489 15.36983 2.99854 6.14505 -0.003005 -0.013644 0.000489 25.31897 5.02801 6.03628 -0.003005 0.013644 0.000489 13.55359 5.02801 3.07711 0.003005 0.013644 -0.000489 12.29356 0.00000 7.89042 0.011201 0.000000 0.010273 6.68071 0.00000 1.44051 -0.011201 -0.000000 -0.010273 1.70151 0.00000 2.12886 -0.053524 -0.000000 -0.023640 17.27277 0.00000 7.20206 0.053524 0.000000 0.023640 0.29357 0.00000 2.80773 -0.005082 -0.000000 -0.000976 18.68070 0.00000 6.52319 0.005082 0.000000 0.000976 10.93334 0.00000 7.02226 -0.009081 -0.000000 -0.017736 8.04094 0.00000 2.30866 0.009081 0.000000 0.017736 9.42057 0.00000 7.39149 -0.001049 0.000000 0.007465 9.55371 0.00000 1.93944 0.001049 -0.000000 -0.007465 4.27251 2.44983 6.84267 -0.018504 0.001833 -0.006211 14.70177 2.44983 2.48825 0.018504 0.001833 0.006211 24.65091 5.57672 2.37948 0.018504 -0.001833 0.006211 14.22165 5.57672 6.73390 -0.018504 -0.001833 -0.006211 3.12061 1.93667 5.88221 0.000461 0.008221 -0.000035 15.85367 1.93667 3.44872 -0.000461 0.008221 0.000035 25.80281 6.08988 3.33995 -0.000461 -0.008221 0.000035 13.06975 6.08988 5.77344 0.000461 -0.008221 -0.000035 21.31908 5.80601 1.05916 -0.001468 -0.004574 0.000552 17.55348 5.80601 8.05423 0.001468 -0.004574 -0.000552 7.60434 2.22054 8.16300 0.001468 0.004574 -0.000552 11.36994 2.22054 1.16793 -0.001468 0.004574 0.000552 20.60362 6.28242 2.35236 -0.005346 -0.008955 -0.022393 18.26894 6.28242 6.76102 0.005346 -0.008955 0.022393 8.31980 1.74412 6.86980 0.005346 0.008955 0.022393 10.65448 1.74412 2.46113 -0.005346 0.008955 -0.022393 20.50249 2.16672 5.47707 -0.023319 0.006030 0.013992 18.37007 2.16672 3.63632 0.023319 0.006030 -0.013992 8.42093 5.85983 3.74509 0.023319 -0.006030 -0.013992 10.55335 5.85983 5.58584 -0.023319 -0.006030 0.013992 20.19149 1.69868 6.95087 0.023616 0.000774 -0.018758 18.68108 1.69868 2.16252 -0.023616 0.000774 0.018758 8.73193 6.32786 2.27129 -0.023616 -0.000774 0.018758 10.24234 6.32786 7.05964 0.023616 -0.000774 -0.018758 3.69878 2.01720 3.10139 -0.003241 -0.000065 0.006542 15.27550 2.01720 6.22953 0.003241 -0.000065 -0.006542 25.22464 6.00934 6.12076 0.003241 0.000065 -0.006542 13.64792 6.00934 2.99262 -0.003241 0.000065 0.006542 22.65981 3.19863 2.49369 0.011883 0.014170 0.007001 16.21275 3.19863 6.61970 -0.011883 0.014170 -0.007001 6.26361 4.82792 6.72847 -0.011883 -0.014170 -0.007001 12.71067 4.82792 2.60246 0.011883 -0.014170 0.007001 13.24103 0.00000 7.59299 -0.010010 0.000000 0.000171 5.73324 0.00000 1.73794 0.010010 -0.000000 -0.000171 12.26829 0.00000 8.87130 0.006627 -0.000000 -0.014584 6.70599 0.00000 0.45963 -0.006627 0.000000 0.014584 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7385618102 eV energy without entropy= -689.7385618102 energy(sigma->0) = -689.73856181 d Force = 0.1360499E-02[ 0.101E-02, 0.171E-02] d Energy = 0.1381347E-02-0.208E-04 d Force = 0.3650002E+00[ 0.366E+00, 0.364E+00] d Ewald =-0.5614446E+00 0.926E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001381 1 .order -0.001367 -0.001742 -0.000992 (g-gl).g = 0.770E-02 g.g = 0.932E-02 gl.gl = 0.965E-02 g(Force) = 0.865E-02 g(Stress)= 0.663E-03 ortho =-0.155E-02 gamma = 0.79776 trial = 0.21569 opt step = 0.50118 (harmonic = 0.50118) maximal distance =0.01027643 next E = -689.739205 (d E = -0.00202) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9990225E-03 (-0.2008503E+00) number of electron 560.0000020 magnetization augmentation part 35.0963132 magnetization free energy = -0.677359730248E+03 energy without entropy= -0.677359730248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.3884196E-02 (-0.4501404E-02) number of electron 560.0000020 magnetization augmentation part 35.0940315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8609 0.8609 free energy = -0.677363614444E+03 energy without entropy= -0.677363614444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2724432E-03 (-0.7914179E-04) number of electron 560.0000020 magnetization augmentation part 35.0927369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5615 0.9896 2.1334 free energy = -0.677363342001E+03 energy without entropy= -0.677363342001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1124699E-03 (-0.8222868E-04) number of electron 560.0000020 magnetization augmentation part 35.0925914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 2.2825 0.9744 0.8216 free energy = -0.677363229531E+03 energy without entropy= -0.677363229531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2226734E-06 (-0.1389335E-04) number of electron 560.0000020 magnetization augmentation part 35.0928442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3213 2.4169 1.0315 1.0315 0.8054 free energy = -0.677363229754E+03 energy without entropy= -0.677363229754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.2887733E-05 (-0.2996284E-05) number of electron 560.0000020 magnetization augmentation part 35.0928442 magnetization free energy = -0.677363226866E+03 energy without entropy= -0.677363226866E+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 -35.4960 2 -35.4960 3 -35.1124 4 -35.1124 5 -35.0350 6 -35.0350 7 -35.0350 8 -35.0350 9 -39.1274 10 -39.1784 11 -39.0449 12 -39.0449 13 -39.0262 14 -39.0262 15 -39.0262 16 -39.0262 17 -95.1354 18 -95.1354 19 -95.1354 20 -95.1354 21 -94.8446 22 -94.8446 23 -94.8446 24 -94.8446 25 -93.8621 26 -93.8621 27 -93.3184 28 -93.3184 29 -93.2324 30 -93.2324 31 -93.2324 32 -93.2324 33 -74.4113 34 -74.4113 35 -74.4113 36 -74.4113 37 -74.6289 38 -74.6289 39 -74.6289 40 -74.6289 41 -74.6134 42 -74.6134 43 -74.6134 44 -74.6134 45 -74.8220 46 -74.8220 47 -74.8220 48 -74.8220 49 -74.5785 50 -74.5785 51 -74.5785 52 -74.5785 53 -74.5035 54 -74.5035 55 -74.5035 56 -74.5035 57 -74.7100 58 -74.7100 59 -74.7100 60 -74.7100 61 -74.1737 62 -74.1737 63 -74.1737 64 -74.1737 65 -75.2071 66 -75.2071 67 -74.8764 68 -74.8764 69 -75.0834 70 -75.0834 71 -75.0834 72 -75.0834 73 -74.8312 74 -74.8312 75 -74.8312 76 -74.8312 77 -75.3366 78 -75.3366 79 -75.3366 80 -75.3366 81 -75.1038 82 -75.1038 83 -75.1038 84 -75.1038 85 -75.0722 86 -75.0722 87 -38.7189 88 -38.7189 89 -39.1257 90 -39.1257 91 -38.0181 92 -38.0181 93 -38.9632 94 -38.9632 95 -38.2312 96 -38.2312 97 -38.2312 98 -38.2312 99 -38.5545 100 -38.5545 101 -38.5545 102 -38.5545 103 -38.2337 104 -38.2337 105 -38.2337 106 -38.2337 107 -38.4687 108 -38.4687 109 -38.4687 110 -38.4687 111 -39.0798 112 -39.0798 113 -39.0798 114 -39.0798 115 -38.8123 116 -38.8123 117 -38.8123 118 -38.8123 119 -38.6099 120 -38.6099 121 -38.6099 122 -38.6099 123 -38.4344 124 -38.4344 125 -38.4344 126 -38.4344 127 -38.5775 128 -38.5775 129 -38.7468 130 -38.7468 E-fermi : -0.2413 XC(G=0): -8.5452 alpha+bet : -7.7329 Fermi energy: -0.2412874352 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2132 2.00000 2 -28.2132 2.00000 3 -27.8478 2.00000 4 -27.8477 2.00000 5 -27.7656 2.00000 6 -27.7656 2.00000 7 -27.7592 2.00000 8 -27.7591 2.00000 9 -23.5624 2.00000 10 -23.5537 2.00000 11 -23.4969 2.00000 12 -23.4940 2.00000 13 -23.2540 2.00000 14 -23.2484 2.00000 15 -23.1942 2.00000 16 -23.1897 2.00000 17 -20.1046 2.00000 18 -20.0743 2.00000 19 -20.0458 2.00000 20 -20.0151 2.00000 21 -19.9307 2.00000 22 -19.9101 2.00000 23 -19.8819 2.00000 24 -19.8774 2.00000 25 -19.8531 2.00000 26 -19.8317 2.00000 27 -19.7839 2.00000 28 -19.7821 2.00000 29 -19.6983 2.00000 30 -19.6940 2.00000 31 -19.6771 2.00000 32 -19.6647 2.00000 33 -19.6638 2.00000 34 -19.6419 2.00000 35 -19.6321 2.00000 36 -19.6278 2.00000 37 -19.4163 2.00000 38 -19.3779 2.00000 39 -19.3742 2.00000 40 -19.3603 2.00000 41 -19.3263 2.00000 42 -19.3258 2.00000 43 -19.2954 2.00000 44 -19.2907 2.00000 45 -19.2778 2.00000 46 -19.2731 2.00000 47 -19.2283 2.00000 48 -19.2203 2.00000 49 -19.1954 2.00000 50 -19.1577 2.00000 51 -19.0976 2.00000 52 -19.0709 2.00000 53 -19.0658 2.00000 54 -19.0594 2.00000 55 -19.0165 2.00000 56 -19.0121 2.00000 57 -19.0094 2.00000 58 -18.9991 2.00000 59 -18.9604 2.00000 60 -18.9406 2.00000 61 -18.9042 2.00000 62 -18.8803 2.00000 63 -13.5197 2.00000 64 -13.5183 2.00000 65 -12.9879 2.00000 66 -12.9830 2.00000 67 -12.9015 2.00000 68 -12.8994 2.00000 69 -12.8533 2.00000 70 -12.8505 2.00000 71 -11.7153 2.00000 72 -11.7152 2.00000 73 -11.7144 2.00000 74 -11.7125 2.00000 75 -11.6875 2.00000 76 -11.6874 2.00000 77 -11.3818 2.00000 78 -11.3762 2.00000 79 -11.3548 2.00000 80 -11.3547 2.00000 81 -11.3492 2.00000 82 -11.3477 2.00000 83 -11.3344 2.00000 84 -11.3342 2.00000 85 -11.3079 2.00000 86 -11.3059 2.00000 87 -11.2806 2.00000 88 -11.2763 2.00000 89 -11.2545 2.00000 90 -11.2516 2.00000 91 -11.2507 2.00000 92 -11.2492 2.00000 93 -11.2397 2.00000 94 -11.2376 2.00000 95 -9.6035 2.00000 96 -9.4350 2.00000 97 -9.3974 2.00000 98 -9.2316 2.00000 99 -9.2314 2.00000 100 -8.9958 2.00000 101 -8.9853 2.00000 102 -8.8367 2.00000 103 -8.1537 2.00000 104 -8.0171 2.00000 105 -7.9467 2.00000 106 -7.8656 2.00000 107 -7.8582 2.00000 108 -7.8335 2.00000 109 -7.7807 2.00000 110 -7.7547 2.00000 111 -7.7309 2.00000 112 -7.6502 2.00000 113 -7.6266 2.00000 114 -7.6003 2.00000 115 -7.5900 2.00000 116 -7.5803 2.00000 117 -7.5285 2.00000 118 -7.4898 2.00000 119 -7.4594 2.00000 120 -7.4466 2.00000 121 -7.3981 2.00000 122 -7.3178 2.00000 123 -7.3115 2.00000 124 -7.2105 2.00000 125 -7.1317 2.00000 126 -7.1268 2.00000 127 -7.0974 2.00000 128 -7.0091 2.00000 129 -6.9210 2.00000 130 -6.8740 2.00000 131 -6.7776 2.00000 132 -6.7702 2.00000 133 -6.7475 2.00000 134 -6.7236 2.00000 135 -6.6776 2.00000 136 -6.6420 2.00000 137 -6.5175 2.00000 138 -6.5154 2.00000 139 -6.5134 2.00000 140 -6.3879 2.00000 141 -6.3677 2.00000 142 -6.3618 2.00000 143 -6.2408 2.00000 144 -6.2321 2.00000 145 -6.0840 2.00000 146 -6.0808 2.00000 147 -5.8956 2.00000 148 -5.8558 2.00000 149 -5.4930 2.00000 150 -5.4581 2.00000 151 -5.3251 2.00000 152 -5.3047 2.00000 153 -5.0903 2.00000 154 -5.0436 2.00000 155 -5.0271 2.00000 156 -4.9764 2.00000 157 -4.9704 2.00000 158 -4.8125 2.00000 159 -4.7188 2.00000 160 -4.7005 2.00000 161 -4.6948 2.00000 162 -4.5914 2.00000 163 -4.5813 2.00000 164 -4.5383 2.00000 165 -4.4784 2.00000 166 -4.4483 2.00000 167 -4.2915 2.00000 168 -4.2778 2.00000 169 -3.9434 2.00000 170 -3.8555 2.00000 171 -3.8317 2.00000 172 -3.7971 2.00000 173 -3.7590 2.00000 174 -3.7312 2.00000 175 -3.6585 2.00000 176 -3.6206 2.00000 177 -3.6170 2.00000 178 -3.5786 2.00000 179 -3.5414 2.00000 180 -3.4917 2.00000 181 -3.4041 2.00000 182 -3.3932 2.00000 183 -3.3898 2.00000 184 -3.3764 2.00000 185 -3.3351 2.00000 186 -3.3193 2.00000 187 -3.2968 2.00000 188 -3.2642 2.00000 189 -3.2580 2.00000 190 -3.2367 2.00000 191 -3.1793 2.00000 192 -3.1322 2.00000 193 -3.1147 2.00000 194 -3.0929 2.00000 195 -3.0509 2.00000 196 -2.9853 2.00000 197 -2.9709 2.00000 198 -2.9615 2.00000 199 -2.9440 2.00000 200 -2.8899 2.00000 201 -2.8721 2.00000 202 -2.8103 2.00000 203 -2.7300 2.00000 204 -2.7284 2.00000 205 -2.7142 2.00000 206 -2.6854 2.00000 207 -2.6690 2.00000 208 -2.6533 2.00000 209 -2.5455 2.00000 210 -2.5272 2.00000 211 -2.4361 2.00000 212 -2.4012 2.00000 213 -2.3999 2.00000 214 -2.3906 2.00000 215 -2.3414 2.00000 216 -2.3274 2.00000 217 -2.3130 2.00000 218 -2.2473 2.00000 219 -2.2245 2.00000 220 -2.1579 2.00000 221 -2.0797 2.00000 222 -2.0670 2.00000 223 -2.0616 2.00000 224 -1.9212 2.00000 225 -1.9210 2.00000 226 -1.9074 2.00000 227 -1.8920 2.00000 228 -1.8722 2.00000 229 -1.6855 2.00000 230 -1.6828 2.00000 231 -1.6785 2.00000 232 -1.6615 2.00000 233 -1.6262 2.00000 234 -1.6177 2.00000 235 -1.5672 2.00000 236 -1.5266 2.00000 237 -1.4345 2.00000 238 -1.4217 2.00000 239 -1.4124 2.00000 240 -1.3569 2.00000 241 -1.3244 2.00000 242 -1.3153 2.00000 243 -1.3080 2.00000 244 -1.3059 2.00000 245 -1.2683 2.00000 246 -1.2246 2.00000 247 -1.2177 2.00000 248 -1.1986 2.00000 249 -1.1945 2.00000 250 -1.1766 2.00000 251 -1.1410 2.00000 252 -1.1079 2.00000 253 -1.1009 2.00000 254 -1.0814 2.00000 255 -1.0763 2.00000 256 -1.0600 2.00000 257 -1.0413 2.00000 258 -1.0287 2.00000 259 -1.0110 2.00000 260 -1.0049 2.00000 261 -0.9875 2.00000 262 -0.9860 2.00000 263 -0.9837 2.00000 264 -0.9811 2.00000 265 -0.9662 2.00000 266 -0.9518 2.00000 267 -0.8983 2.00000 268 -0.8942 2.00000 269 -0.8676 2.00000 270 -0.8489 2.00000 271 -0.8086 2.00000 272 -0.8082 2.00000 273 -0.8013 2.00000 274 -0.7681 2.00000 275 -0.7003 2.00000 276 -0.6964 2.00000 277 -0.6961 2.00000 278 -0.6932 2.00000 279 -0.5023 2.00000 280 -0.4913 2.00000 281 4.4685 0.00000 282 5.5974 0.00000 283 5.7859 0.00000 284 6.0953 0.00000 285 6.2017 0.00000 286 6.3757 0.00000 287 6.4288 0.00000 288 6.4999 0.00000 289 6.6396 0.00000 290 6.7271 0.00000 291 6.8448 0.00000 292 6.9304 0.00000 293 6.9916 0.00000 294 7.0200 0.00000 295 7.1541 0.00000 296 7.1877 0.00000 297 7.1912 0.00000 298 7.2637 0.00000 299 7.4113 0.00000 300 7.4871 0.00000 301 7.4923 0.00000 302 7.5024 0.00000 303 7.5855 0.00000 304 7.5903 0.00000 305 7.6031 0.00000 306 7.6258 0.00000 307 7.6312 0.00000 308 7.7331 0.00000 309 7.7747 0.00000 310 7.7910 0.00000 311 7.8245 0.00000 312 7.8357 0.00000 313 7.8601 0.00000 314 7.9497 0.00000 315 7.9498 0.00000 316 7.9509 0.00000 317 8.0003 0.00000 318 8.0058 0.00000 319 8.0344 0.00000 320 8.0721 0.00000 321 8.0770 0.00000 322 8.1235 0.00000 323 8.1507 0.00000 324 8.2233 0.00000 325 8.2611 0.00000 326 8.2644 0.00000 327 8.2786 0.00000 328 8.2962 0.00000 329 8.3721 0.00000 330 8.4129 0.00000 331 8.4619 0.00000 332 8.4968 0.00000 333 8.5063 0.00000 334 8.5252 0.00000 335 8.5268 0.00000 336 8.5734 0.00000 337 8.6060 0.00000 338 8.6105 0.00000 339 8.7078 0.00000 340 8.7289 0.00000 341 8.7458 0.00000 342 8.7628 0.00000 343 8.7778 0.00000 344 8.8036 0.00000 345 8.8203 0.00000 346 8.8664 0.00000 347 8.9055 0.00000 348 8.9496 0.00000 349 8.9544 0.00000 350 9.0444 0.00000 351 9.0470 0.00000 352 9.0497 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2132 2.00000 2 -28.2132 2.00000 3 -27.8477 2.00000 4 -27.8477 2.00000 5 -27.7656 2.00000 6 -27.7656 2.00000 7 -27.7592 2.00000 8 -27.7592 2.00000 9 -23.5617 2.00000 10 -23.5545 2.00000 11 -23.4977 2.00000 12 -23.4932 2.00000 13 -23.2544 2.00000 14 -23.2480 2.00000 15 -23.1938 2.00000 16 -23.1902 2.00000 17 -20.1045 2.00000 18 -20.0738 2.00000 19 -20.0461 2.00000 20 -20.0160 2.00000 21 -19.9292 2.00000 22 -19.9090 2.00000 23 -19.8811 2.00000 24 -19.8794 2.00000 25 -19.8536 2.00000 26 -19.8317 2.00000 27 -19.7839 2.00000 28 -19.7830 2.00000 29 -19.6965 2.00000 30 -19.6955 2.00000 31 -19.6807 2.00000 32 -19.6648 2.00000 33 -19.6593 2.00000 34 -19.6401 2.00000 35 -19.6365 2.00000 36 -19.6259 2.00000 37 -19.4137 2.00000 38 -19.3801 2.00000 39 -19.3743 2.00000 40 -19.3617 2.00000 41 -19.3309 2.00000 42 -19.3217 2.00000 43 -19.2939 2.00000 44 -19.2924 2.00000 45 -19.2775 2.00000 46 -19.2706 2.00000 47 -19.2353 2.00000 48 -19.2163 2.00000 49 -19.1885 2.00000 50 -19.1629 2.00000 51 -19.0967 2.00000 52 -19.0712 2.00000 53 -19.0655 2.00000 54 -19.0603 2.00000 55 -19.0170 2.00000 56 -19.0116 2.00000 57 -19.0096 2.00000 58 -18.9984 2.00000 59 -18.9605 2.00000 60 -18.9404 2.00000 61 -18.9042 2.00000 62 -18.8805 2.00000 63 -13.5190 2.00000 64 -13.5190 2.00000 65 -12.9858 2.00000 66 -12.9852 2.00000 67 -12.9007 2.00000 68 -12.9003 2.00000 69 -12.8519 2.00000 70 -12.8515 2.00000 71 -11.7155 2.00000 72 -11.7151 2.00000 73 -11.7137 2.00000 74 -11.7131 2.00000 75 -11.6875 2.00000 76 -11.6874 2.00000 77 -11.3796 2.00000 78 -11.3794 2.00000 79 -11.3558 2.00000 80 -11.3557 2.00000 81 -11.3458 2.00000 82 -11.3456 2.00000 83 -11.3362 2.00000 84 -11.3357 2.00000 85 -11.3067 2.00000 86 -11.3067 2.00000 87 -11.2784 2.00000 88 -11.2783 2.00000 89 -11.2533 2.00000 90 -11.2528 2.00000 91 -11.2504 2.00000 92 -11.2502 2.00000 93 -11.2385 2.00000 94 -11.2385 2.00000 95 -9.5925 2.00000 96 -9.4632 2.00000 97 -9.3831 2.00000 98 -9.2646 2.00000 99 -9.1709 2.00000 100 -9.0473 2.00000 101 -8.9556 2.00000 102 -8.8414 2.00000 103 -8.1444 2.00000 104 -8.0190 2.00000 105 -7.9774 2.00000 106 -7.8585 2.00000 107 -7.8455 2.00000 108 -7.8292 2.00000 109 -7.7716 2.00000 110 -7.7714 2.00000 111 -7.6953 2.00000 112 -7.6921 2.00000 113 -7.6126 2.00000 114 -7.5998 2.00000 115 -7.5701 2.00000 116 -7.5603 2.00000 117 -7.5290 2.00000 118 -7.5247 2.00000 119 -7.4536 2.00000 120 -7.4442 2.00000 121 -7.3860 2.00000 122 -7.3295 2.00000 123 -7.2806 2.00000 124 -7.2261 2.00000 125 -7.1484 2.00000 126 -7.1269 2.00000 127 -7.1011 2.00000 128 -7.0911 2.00000 129 -6.8586 2.00000 130 -6.8456 2.00000 131 -6.8104 2.00000 132 -6.7719 2.00000 133 -6.7370 2.00000 134 -6.6861 2.00000 135 -6.6787 2.00000 136 -6.6393 2.00000 137 -6.5630 2.00000 138 -6.5216 2.00000 139 -6.4952 2.00000 140 -6.3855 2.00000 141 -6.3735 2.00000 142 -6.3609 2.00000 143 -6.2363 2.00000 144 -6.2341 2.00000 145 -6.0903 2.00000 146 -6.0724 2.00000 147 -5.8875 2.00000 148 -5.8643 2.00000 149 -5.4821 2.00000 150 -5.4647 2.00000 151 -5.3455 2.00000 152 -5.3012 2.00000 153 -5.0692 2.00000 154 -5.0523 2.00000 155 -5.0297 2.00000 156 -4.9858 2.00000 157 -4.9012 2.00000 158 -4.8685 2.00000 159 -4.7216 2.00000 160 -4.7171 2.00000 161 -4.6317 2.00000 162 -4.6118 2.00000 163 -4.5708 2.00000 164 -4.5551 2.00000 165 -4.4760 2.00000 166 -4.4686 2.00000 167 -4.2995 2.00000 168 -4.2738 2.00000 169 -3.9535 2.00000 170 -3.8700 2.00000 171 -3.8103 2.00000 172 -3.7942 2.00000 173 -3.7539 2.00000 174 -3.7288 2.00000 175 -3.6766 2.00000 176 -3.6598 2.00000 177 -3.5810 2.00000 178 -3.5739 2.00000 179 -3.5439 2.00000 180 -3.5134 2.00000 181 -3.3985 2.00000 182 -3.3954 2.00000 183 -3.3740 2.00000 184 -3.3622 2.00000 185 -3.3175 2.00000 186 -3.3161 2.00000 187 -3.2989 2.00000 188 -3.2884 2.00000 189 -3.2507 2.00000 190 -3.2341 2.00000 191 -3.1877 2.00000 192 -3.1138 2.00000 193 -3.1070 2.00000 194 -3.0791 2.00000 195 -3.0546 2.00000 196 -3.0210 2.00000 197 -3.0127 2.00000 198 -2.9654 2.00000 199 -2.9242 2.00000 200 -2.8663 2.00000 201 -2.8407 2.00000 202 -2.8274 2.00000 203 -2.7221 2.00000 204 -2.7204 2.00000 205 -2.7026 2.00000 206 -2.6908 2.00000 207 -2.6732 2.00000 208 -2.6582 2.00000 209 -2.5546 2.00000 210 -2.5211 2.00000 211 -2.4266 2.00000 212 -2.4241 2.00000 213 -2.3750 2.00000 214 -2.3713 2.00000 215 -2.3380 2.00000 216 -2.3286 2.00000 217 -2.3264 2.00000 218 -2.2797 2.00000 219 -2.2373 2.00000 220 -2.1361 2.00000 221 -2.0827 2.00000 222 -2.0688 2.00000 223 -2.0507 2.00000 224 -1.9312 2.00000 225 -1.9258 2.00000 226 -1.9024 2.00000 227 -1.8933 2.00000 228 -1.8812 2.00000 229 -1.6818 2.00000 230 -1.6789 2.00000 231 -1.6679 2.00000 232 -1.6512 2.00000 233 -1.6443 2.00000 234 -1.5965 2.00000 235 -1.5504 2.00000 236 -1.5475 2.00000 237 -1.4446 2.00000 238 -1.4315 2.00000 239 -1.4068 2.00000 240 -1.3470 2.00000 241 -1.3466 2.00000 242 -1.3216 2.00000 243 -1.2921 2.00000 244 -1.2896 2.00000 245 -1.2595 2.00000 246 -1.2387 2.00000 247 -1.2227 2.00000 248 -1.2211 2.00000 249 -1.1859 2.00000 250 -1.1562 2.00000 251 -1.1495 2.00000 252 -1.1105 2.00000 253 -1.1081 2.00000 254 -1.1056 2.00000 255 -1.0685 2.00000 256 -1.0662 2.00000 257 -1.0578 2.00000 258 -1.0194 2.00000 259 -1.0100 2.00000 260 -0.9984 2.00000 261 -0.9906 2.00000 262 -0.9753 2.00000 263 -0.9672 2.00000 264 -0.9649 2.00000 265 -0.9417 2.00000 266 -0.9279 2.00000 267 -0.9173 2.00000 268 -0.9013 2.00000 269 -0.8808 2.00000 270 -0.8592 2.00000 271 -0.8403 2.00000 272 -0.8081 2.00000 273 -0.8057 2.00000 274 -0.7633 2.00000 275 -0.7133 2.00000 276 -0.7059 2.00000 277 -0.6957 2.00000 278 -0.6470 2.00000 279 -0.5110 2.00000 280 -0.5000 2.00000 281 4.8169 0.00000 282 4.9820 0.00000 283 5.8989 0.00000 284 5.9698 0.00000 285 6.2374 0.00000 286 6.4155 0.00000 287 6.4464 0.00000 288 6.5577 0.00000 289 6.6951 0.00000 290 6.8104 0.00000 291 6.9321 0.00000 292 7.0158 0.00000 293 7.0689 0.00000 294 7.0860 0.00000 295 7.1042 0.00000 296 7.2245 0.00000 297 7.2321 0.00000 298 7.3487 0.00000 299 7.3543 0.00000 300 7.3720 0.00000 301 7.4383 0.00000 302 7.4516 0.00000 303 7.5449 0.00000 304 7.6031 0.00000 305 7.6175 0.00000 306 7.6498 0.00000 307 7.6910 0.00000 308 7.7071 0.00000 309 7.7178 0.00000 310 7.7736 0.00000 311 7.7897 0.00000 312 7.8153 0.00000 313 7.8434 0.00000 314 7.8661 0.00000 315 7.8922 0.00000 316 7.9429 0.00000 317 7.9647 0.00000 318 8.0094 0.00000 319 8.0429 0.00000 320 8.0651 0.00000 321 8.1074 0.00000 322 8.1487 0.00000 323 8.1609 0.00000 324 8.2098 0.00000 325 8.2675 0.00000 326 8.2736 0.00000 327 8.2956 0.00000 328 8.3139 0.00000 329 8.3622 0.00000 330 8.3730 0.00000 331 8.3931 0.00000 332 8.4511 0.00000 333 8.4806 0.00000 334 8.5211 0.00000 335 8.5559 0.00000 336 8.6035 0.00000 337 8.6088 0.00000 338 8.6507 0.00000 339 8.6780 0.00000 340 8.7473 0.00000 341 8.7589 0.00000 342 8.7628 0.00000 343 8.7811 0.00000 344 8.8077 0.00000 345 8.8268 0.00000 346 8.8573 0.00000 347 8.9344 0.00000 348 8.9688 0.00000 349 8.9771 0.00000 350 9.0062 0.00000 351 9.0253 0.00000 352 9.0606 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2132 2.00000 2 -28.2132 2.00000 3 -27.8478 2.00000 4 -27.8477 2.00000 5 -27.7656 2.00000 6 -27.7656 2.00000 7 -27.7592 2.00000 8 -27.7591 2.00000 9 -23.5610 2.00000 10 -23.5552 2.00000 11 -23.4985 2.00000 12 -23.4924 2.00000 13 -23.2548 2.00000 14 -23.2475 2.00000 15 -23.1933 2.00000 16 -23.1906 2.00000 17 -20.1048 2.00000 18 -20.0740 2.00000 19 -20.0456 2.00000 20 -20.0154 2.00000 21 -19.9278 2.00000 22 -19.9098 2.00000 23 -19.8815 2.00000 24 -19.8799 2.00000 25 -19.8544 2.00000 26 -19.8309 2.00000 27 -19.7860 2.00000 28 -19.7820 2.00000 29 -19.6968 2.00000 30 -19.6942 2.00000 31 -19.6837 2.00000 32 -19.6638 2.00000 33 -19.6553 2.00000 34 -19.6431 2.00000 35 -19.6374 2.00000 36 -19.6242 2.00000 37 -19.4109 2.00000 38 -19.3820 2.00000 39 -19.3744 2.00000 40 -19.3628 2.00000 41 -19.3359 2.00000 42 -19.3178 2.00000 43 -19.2959 2.00000 44 -19.2893 2.00000 45 -19.2776 2.00000 46 -19.2692 2.00000 47 -19.2417 2.00000 48 -19.2089 2.00000 49 -19.1843 2.00000 50 -19.1689 2.00000 51 -19.0974 2.00000 52 -19.0708 2.00000 53 -19.0655 2.00000 54 -19.0602 2.00000 55 -19.0176 2.00000 56 -19.0113 2.00000 57 -19.0098 2.00000 58 -18.9977 2.00000 59 -18.9607 2.00000 60 -18.9402 2.00000 61 -18.9042 2.00000 62 -18.8807 2.00000 63 -13.5196 2.00000 64 -13.5184 2.00000 65 -12.9876 2.00000 66 -12.9835 2.00000 67 -12.9010 2.00000 68 -12.8996 2.00000 69 -12.8535 2.00000 70 -12.8500 2.00000 71 -11.7158 2.00000 72 -11.7150 2.00000 73 -11.7137 2.00000 74 -11.7132 2.00000 75 -11.6876 2.00000 76 -11.6873 2.00000 77 -11.3816 2.00000 78 -11.3765 2.00000 79 -11.3552 2.00000 80 -11.3544 2.00000 81 -11.3498 2.00000 82 -11.3471 2.00000 83 -11.3351 2.00000 84 -11.3339 2.00000 85 -11.3076 2.00000 86 -11.3068 2.00000 87 -11.2807 2.00000 88 -11.2761 2.00000 89 -11.2549 2.00000 90 -11.2515 2.00000 91 -11.2510 2.00000 92 -11.2488 2.00000 93 -11.2397 2.00000 94 -11.2376 2.00000 95 -9.6032 2.00000 96 -9.4294 2.00000 97 -9.3889 2.00000 98 -9.2460 2.00000 99 -9.2064 2.00000 100 -9.0308 2.00000 101 -9.0174 2.00000 102 -8.7908 2.00000 103 -8.1460 2.00000 104 -8.0250 2.00000 105 -7.9620 2.00000 106 -7.8812 2.00000 107 -7.8518 2.00000 108 -7.8278 2.00000 109 -7.7763 2.00000 110 -7.7501 2.00000 111 -7.7496 2.00000 112 -7.6167 2.00000 113 -7.6076 2.00000 114 -7.6062 2.00000 115 -7.5850 2.00000 116 -7.5723 2.00000 117 -7.5188 2.00000 118 -7.5035 2.00000 119 -7.4567 2.00000 120 -7.4300 2.00000 121 -7.3817 2.00000 122 -7.3583 2.00000 123 -7.3256 2.00000 124 -7.2322 2.00000 125 -7.1226 2.00000 126 -7.1164 2.00000 127 -7.1030 2.00000 128 -7.0335 2.00000 129 -6.9520 2.00000 130 -6.8821 2.00000 131 -6.7494 2.00000 132 -6.7436 2.00000 133 -6.7404 2.00000 134 -6.6914 2.00000 135 -6.6595 2.00000 136 -6.6520 2.00000 137 -6.5707 2.00000 138 -6.5269 2.00000 139 -6.5040 2.00000 140 -6.3795 2.00000 141 -6.3726 2.00000 142 -6.3539 2.00000 143 -6.2450 2.00000 144 -6.2285 2.00000 145 -6.0995 2.00000 146 -6.0610 2.00000 147 -5.8796 2.00000 148 -5.8731 2.00000 149 -5.5129 2.00000 150 -5.4146 2.00000 151 -5.3669 2.00000 152 -5.2979 2.00000 153 -5.0866 2.00000 154 -5.0646 2.00000 155 -4.9938 2.00000 156 -4.9852 2.00000 157 -4.9239 2.00000 158 -4.8233 2.00000 159 -4.7634 2.00000 160 -4.7089 2.00000 161 -4.6391 2.00000 162 -4.6054 2.00000 163 -4.5921 2.00000 164 -4.5128 2.00000 165 -4.4884 2.00000 166 -4.4769 2.00000 167 -4.3040 2.00000 168 -4.2710 2.00000 169 -3.9685 2.00000 170 -3.8467 2.00000 171 -3.8326 2.00000 172 -3.7892 2.00000 173 -3.7525 2.00000 174 -3.7484 2.00000 175 -3.6524 2.00000 176 -3.6287 2.00000 177 -3.6133 2.00000 178 -3.5563 2.00000 179 -3.5360 2.00000 180 -3.5304 2.00000 181 -3.4297 2.00000 182 -3.3961 2.00000 183 -3.3720 2.00000 184 -3.3612 2.00000 185 -3.3277 2.00000 186 -3.3064 2.00000 187 -3.2914 2.00000 188 -3.2803 2.00000 189 -3.2430 2.00000 190 -3.2274 2.00000 191 -3.1896 2.00000 192 -3.1452 2.00000 193 -3.1178 2.00000 194 -3.0678 2.00000 195 -3.0425 2.00000 196 -3.0105 2.00000 197 -2.9937 2.00000 198 -2.9467 2.00000 199 -2.9319 2.00000 200 -2.8608 2.00000 201 -2.8556 2.00000 202 -2.8047 2.00000 203 -2.7306 2.00000 204 -2.7228 2.00000 205 -2.7181 2.00000 206 -2.6888 2.00000 207 -2.6825 2.00000 208 -2.6430 2.00000 209 -2.5657 2.00000 210 -2.5144 2.00000 211 -2.4503 2.00000 212 -2.4121 2.00000 213 -2.3681 2.00000 214 -2.3608 2.00000 215 -2.3453 2.00000 216 -2.3419 2.00000 217 -2.3285 2.00000 218 -2.2325 2.00000 219 -2.2164 2.00000 220 -2.1740 2.00000 221 -2.0794 2.00000 222 -2.0646 2.00000 223 -2.0601 2.00000 224 -1.9389 2.00000 225 -1.9314 2.00000 226 -1.9172 2.00000 227 -1.8968 2.00000 228 -1.8730 2.00000 229 -1.6819 2.00000 230 -1.6708 2.00000 231 -1.6698 2.00000 232 -1.6551 2.00000 233 -1.6443 2.00000 234 -1.5955 2.00000 235 -1.5452 2.00000 236 -1.5441 2.00000 237 -1.4479 2.00000 238 -1.4261 2.00000 239 -1.4132 2.00000 240 -1.3742 2.00000 241 -1.3521 2.00000 242 -1.3033 2.00000 243 -1.2984 2.00000 244 -1.2982 2.00000 245 -1.2641 2.00000 246 -1.2434 2.00000 247 -1.2022 2.00000 248 -1.1972 2.00000 249 -1.1969 2.00000 250 -1.1590 2.00000 251 -1.1451 2.00000 252 -1.1231 2.00000 253 -1.1123 2.00000 254 -1.0965 2.00000 255 -1.0689 2.00000 256 -1.0450 2.00000 257 -1.0436 2.00000 258 -1.0339 2.00000 259 -1.0147 2.00000 260 -1.0132 2.00000 261 -1.0076 2.00000 262 -0.9961 2.00000 263 -0.9525 2.00000 264 -0.9496 2.00000 265 -0.9420 2.00000 266 -0.9253 2.00000 267 -0.9251 2.00000 268 -0.8819 2.00000 269 -0.8659 2.00000 270 -0.8514 2.00000 271 -0.8471 2.00000 272 -0.8309 2.00000 273 -0.8072 2.00000 274 -0.7635 2.00000 275 -0.7182 2.00000 276 -0.7036 2.00000 277 -0.6950 2.00000 278 -0.6545 2.00000 279 -0.5079 2.00000 280 -0.4929 2.00000 281 5.0045 0.00000 282 5.1824 0.00000 283 5.2543 0.00000 284 5.7825 0.00000 285 6.3534 0.00000 286 6.4342 0.00000 287 6.6479 0.00000 288 6.7138 0.00000 289 6.7889 0.00000 290 6.8856 0.00000 291 6.9100 0.00000 292 6.9520 0.00000 293 7.0615 0.00000 294 7.1645 0.00000 295 7.1806 0.00000 296 7.1931 0.00000 297 7.2161 0.00000 298 7.2805 0.00000 299 7.2942 0.00000 300 7.3556 0.00000 301 7.4169 0.00000 302 7.5435 0.00000 303 7.5662 0.00000 304 7.5900 0.00000 305 7.6531 0.00000 306 7.6729 0.00000 307 7.6807 0.00000 308 7.7230 0.00000 309 7.7240 0.00000 310 7.7357 0.00000 311 7.8168 0.00000 312 7.8242 0.00000 313 7.8280 0.00000 314 7.8638 0.00000 315 7.8755 0.00000 316 7.9227 0.00000 317 7.9499 0.00000 318 7.9517 0.00000 319 7.9693 0.00000 320 8.0645 0.00000 321 8.0663 0.00000 322 8.0964 0.00000 323 8.2109 0.00000 324 8.2452 0.00000 325 8.2554 0.00000 326 8.2656 0.00000 327 8.2951 0.00000 328 8.3021 0.00000 329 8.4019 0.00000 330 8.4302 0.00000 331 8.4322 0.00000 332 8.4974 0.00000 333 8.5290 0.00000 334 8.5468 0.00000 335 8.5516 0.00000 336 8.5522 0.00000 337 8.5989 0.00000 338 8.6006 0.00000 339 8.6604 0.00000 340 8.6629 0.00000 341 8.7056 0.00000 342 8.7117 0.00000 343 8.7379 0.00000 344 8.8421 0.00000 345 8.8539 0.00000 346 8.8540 0.00000 347 8.8610 0.00000 348 8.8918 0.00000 349 8.9318 0.00000 350 9.0196 0.00000 351 9.0244 0.00000 352 9.0323 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2132 2.00000 2 -28.2132 2.00000 3 -27.8478 2.00000 4 -27.8477 2.00000 5 -27.7655 2.00000 6 -27.7655 2.00000 7 -27.7592 2.00000 8 -27.7592 2.00000 9 -23.5622 2.00000 10 -23.5535 2.00000 11 -23.4968 2.00000 12 -23.4939 2.00000 13 -23.2543 2.00000 14 -23.2487 2.00000 15 -23.1944 2.00000 16 -23.1899 2.00000 17 -20.1101 2.00000 18 -20.0703 2.00000 19 -20.0589 2.00000 20 -20.0020 2.00000 21 -19.9269 2.00000 22 -19.9150 2.00000 23 -19.8779 2.00000 24 -19.8760 2.00000 25 -19.8451 2.00000 26 -19.8392 2.00000 27 -19.7840 2.00000 28 -19.7805 2.00000 29 -19.6976 2.00000 30 -19.6937 2.00000 31 -19.6829 2.00000 32 -19.6741 2.00000 33 -19.6619 2.00000 34 -19.6417 2.00000 35 -19.6358 2.00000 36 -19.6154 2.00000 37 -19.4112 2.00000 38 -19.3768 2.00000 39 -19.3759 2.00000 40 -19.3595 2.00000 41 -19.3267 2.00000 42 -19.3260 2.00000 43 -19.2956 2.00000 44 -19.2917 2.00000 45 -19.2768 2.00000 46 -19.2663 2.00000 47 -19.2293 2.00000 48 -19.2173 2.00000 49 -19.1997 2.00000 50 -19.1615 2.00000 51 -19.0960 2.00000 52 -19.0736 2.00000 53 -19.0672 2.00000 54 -19.0605 2.00000 55 -19.0166 2.00000 56 -19.0130 2.00000 57 -19.0128 2.00000 58 -18.9990 2.00000 59 -18.9598 2.00000 60 -18.9399 2.00000 61 -18.9043 2.00000 62 -18.8806 2.00000 63 -13.5218 2.00000 64 -13.5213 2.00000 65 -12.9896 2.00000 66 -12.9847 2.00000 67 -12.8932 2.00000 68 -12.8924 2.00000 69 -12.8538 2.00000 70 -12.8494 2.00000 71 -11.7163 2.00000 72 -11.7157 2.00000 73 -11.7145 2.00000 74 -11.7129 2.00000 75 -11.6898 2.00000 76 -11.6892 2.00000 77 -11.3823 2.00000 78 -11.3768 2.00000 79 -11.3554 2.00000 80 -11.3549 2.00000 81 -11.3498 2.00000 82 -11.3476 2.00000 83 -11.3352 2.00000 84 -11.3352 2.00000 85 -11.3079 2.00000 86 -11.3059 2.00000 87 -11.2808 2.00000 88 -11.2762 2.00000 89 -11.2537 2.00000 90 -11.2519 2.00000 91 -11.2517 2.00000 92 -11.2493 2.00000 93 -11.2400 2.00000 94 -11.2374 2.00000 95 -9.5608 2.00000 96 -9.3758 2.00000 97 -9.3532 2.00000 98 -9.2670 2.00000 99 -9.1823 2.00000 100 -9.0684 2.00000 101 -9.0511 2.00000 102 -8.8936 2.00000 103 -8.1116 2.00000 104 -8.0769 2.00000 105 -8.0189 2.00000 106 -7.8639 2.00000 107 -7.8519 2.00000 108 -7.8244 2.00000 109 -7.7837 2.00000 110 -7.7506 2.00000 111 -7.7192 2.00000 112 -7.6537 2.00000 113 -7.6384 2.00000 114 -7.5957 2.00000 115 -7.5796 2.00000 116 -7.5483 2.00000 117 -7.5404 2.00000 118 -7.4887 2.00000 119 -7.4406 2.00000 120 -7.4333 2.00000 121 -7.4207 2.00000 122 -7.3150 2.00000 123 -7.2960 2.00000 124 -7.2232 2.00000 125 -7.1980 2.00000 126 -7.1075 2.00000 127 -7.0319 2.00000 128 -7.0112 2.00000 129 -6.8665 2.00000 130 -6.8567 2.00000 131 -6.8146 2.00000 132 -6.7742 2.00000 133 -6.7112 2.00000 134 -6.7012 2.00000 135 -6.6816 2.00000 136 -6.6454 2.00000 137 -6.5333 2.00000 138 -6.4906 2.00000 139 -6.4589 2.00000 140 -6.4257 2.00000 141 -6.4113 2.00000 142 -6.3018 2.00000 143 -6.2939 2.00000 144 -6.2689 2.00000 145 -6.0871 2.00000 146 -6.0737 2.00000 147 -5.8905 2.00000 148 -5.8522 2.00000 149 -5.5009 2.00000 150 -5.4327 2.00000 151 -5.3054 2.00000 152 -5.2848 2.00000 153 -5.1205 2.00000 154 -5.0491 2.00000 155 -5.0031 2.00000 156 -4.9891 2.00000 157 -4.9552 2.00000 158 -4.8077 2.00000 159 -4.7240 2.00000 160 -4.6981 2.00000 161 -4.6772 2.00000 162 -4.6470 2.00000 163 -4.6015 2.00000 164 -4.5064 2.00000 165 -4.4571 2.00000 166 -4.4218 2.00000 167 -4.3809 2.00000 168 -4.3527 2.00000 169 -3.9277 2.00000 170 -3.9129 2.00000 171 -3.8651 2.00000 172 -3.7651 2.00000 173 -3.7289 2.00000 174 -3.7059 2.00000 175 -3.6265 2.00000 176 -3.6045 2.00000 177 -3.5380 2.00000 178 -3.4734 2.00000 179 -3.4689 2.00000 180 -3.4522 2.00000 181 -3.4404 2.00000 182 -3.3794 2.00000 183 -3.3472 2.00000 184 -3.3427 2.00000 185 -3.3142 2.00000 186 -3.3121 2.00000 187 -3.2802 2.00000 188 -3.2618 2.00000 189 -3.2560 2.00000 190 -3.2178 2.00000 191 -3.2030 2.00000 192 -3.1818 2.00000 193 -3.1519 2.00000 194 -3.0958 2.00000 195 -3.0813 2.00000 196 -3.0448 2.00000 197 -3.0162 2.00000 198 -3.0076 2.00000 199 -2.9426 2.00000 200 -2.9142 2.00000 201 -2.8756 2.00000 202 -2.7975 2.00000 203 -2.7796 2.00000 204 -2.7668 2.00000 205 -2.7543 2.00000 206 -2.7483 2.00000 207 -2.6818 2.00000 208 -2.6674 2.00000 209 -2.5417 2.00000 210 -2.5274 2.00000 211 -2.4435 2.00000 212 -2.4037 2.00000 213 -2.3819 2.00000 214 -2.3727 2.00000 215 -2.3358 2.00000 216 -2.3303 2.00000 217 -2.2874 2.00000 218 -2.1665 2.00000 219 -2.1644 2.00000 220 -2.1353 2.00000 221 -2.0794 2.00000 222 -2.0777 2.00000 223 -2.0133 2.00000 224 -1.9316 2.00000 225 -1.9105 2.00000 226 -1.9081 2.00000 227 -1.9078 2.00000 228 -1.8995 2.00000 229 -1.6680 2.00000 230 -1.6540 2.00000 231 -1.6534 2.00000 232 -1.6503 2.00000 233 -1.6361 2.00000 234 -1.6251 2.00000 235 -1.5692 2.00000 236 -1.5590 2.00000 237 -1.4549 2.00000 238 -1.4383 2.00000 239 -1.4086 2.00000 240 -1.3536 2.00000 241 -1.3321 2.00000 242 -1.3067 2.00000 243 -1.3066 2.00000 244 -1.2864 2.00000 245 -1.2651 2.00000 246 -1.2418 2.00000 247 -1.2114 2.00000 248 -1.2028 2.00000 249 -1.1839 2.00000 250 -1.1509 2.00000 251 -1.1420 2.00000 252 -1.1105 2.00000 253 -1.1003 2.00000 254 -1.0876 2.00000 255 -1.0781 2.00000 256 -1.0652 2.00000 257 -1.0477 2.00000 258 -1.0414 2.00000 259 -1.0412 2.00000 260 -1.0010 2.00000 261 -1.0006 2.00000 262 -0.9997 2.00000 263 -0.9702 2.00000 264 -0.9653 2.00000 265 -0.9637 2.00000 266 -0.9543 2.00000 267 -0.9079 2.00000 268 -0.9027 2.00000 269 -0.8970 2.00000 270 -0.8558 2.00000 271 -0.8409 2.00000 272 -0.8090 2.00000 273 -0.8001 2.00000 274 -0.7986 2.00000 275 -0.7260 2.00000 276 -0.7057 2.00000 277 -0.6970 2.00000 278 -0.6903 2.00000 279 -0.5059 2.00000 280 -0.4838 2.00000 281 5.0314 0.00000 282 5.2580 0.00000 283 6.0048 0.00000 284 6.0239 0.00000 285 6.1237 0.00000 286 6.2382 0.00000 287 6.3783 0.00000 288 6.5804 0.00000 289 6.5849 0.00000 290 6.6523 0.00000 291 6.8526 0.00000 292 6.8593 0.00000 293 6.9081 0.00000 294 6.9793 0.00000 295 7.1001 0.00000 296 7.1438 0.00000 297 7.1745 0.00000 298 7.2154 0.00000 299 7.2350 0.00000 300 7.3974 0.00000 301 7.4223 0.00000 302 7.4694 0.00000 303 7.5172 0.00000 304 7.5758 0.00000 305 7.6244 0.00000 306 7.6456 0.00000 307 7.6830 0.00000 308 7.7035 0.00000 309 7.7795 0.00000 310 7.8507 0.00000 311 7.8544 0.00000 312 7.8765 0.00000 313 7.8885 0.00000 314 7.8910 0.00000 315 7.9184 0.00000 316 7.9731 0.00000 317 8.0279 0.00000 318 8.0785 0.00000 319 8.0801 0.00000 320 8.1131 0.00000 321 8.1700 0.00000 322 8.1900 0.00000 323 8.2130 0.00000 324 8.2273 0.00000 325 8.3106 0.00000 326 8.3325 0.00000 327 8.3451 0.00000 328 8.3906 0.00000 329 8.3916 0.00000 330 8.4108 0.00000 331 8.4119 0.00000 332 8.5320 0.00000 333 8.5681 0.00000 334 8.5750 0.00000 335 8.5956 0.00000 336 8.6256 0.00000 337 8.6297 0.00000 338 8.6882 0.00000 339 8.6899 0.00000 340 8.7140 0.00000 341 8.7232 0.00000 342 8.7601 0.00000 343 8.7727 0.00000 344 8.7952 0.00000 345 8.8895 0.00000 346 8.9051 0.00000 347 8.9102 0.00000 348 8.9237 0.00000 349 8.9528 0.00000 350 8.9549 0.00000 351 9.0379 0.00000 352 9.0395 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2132 2.00000 2 -28.2132 2.00000 3 -27.8477 2.00000 4 -27.8477 2.00000 5 -27.7655 2.00000 6 -27.7655 2.00000 7 -27.7592 2.00000 8 -27.7592 2.00000 9 -23.5615 2.00000 10 -23.5542 2.00000 11 -23.4976 2.00000 12 -23.4931 2.00000 13 -23.2547 2.00000 14 -23.2483 2.00000 15 -23.1939 2.00000 16 -23.1903 2.00000 17 -20.1099 2.00000 18 -20.0703 2.00000 19 -20.0591 2.00000 20 -20.0024 2.00000 21 -19.9253 2.00000 22 -19.9138 2.00000 23 -19.8794 2.00000 24 -19.8784 2.00000 25 -19.8426 2.00000 26 -19.8393 2.00000 27 -19.7833 2.00000 28 -19.7827 2.00000 29 -19.6961 2.00000 30 -19.6957 2.00000 31 -19.6856 2.00000 32 -19.6713 2.00000 33 -19.6606 2.00000 34 -19.6406 2.00000 35 -19.6387 2.00000 36 -19.6142 2.00000 37 -19.4084 2.00000 38 -19.3794 2.00000 39 -19.3759 2.00000 40 -19.3605 2.00000 41 -19.3311 2.00000 42 -19.3217 2.00000 43 -19.2941 2.00000 44 -19.2933 2.00000 45 -19.2762 2.00000 46 -19.2658 2.00000 47 -19.2355 2.00000 48 -19.2126 2.00000 49 -19.1926 2.00000 50 -19.1668 2.00000 51 -19.0969 2.00000 52 -19.0733 2.00000 53 -19.0676 2.00000 54 -19.0598 2.00000 55 -19.0171 2.00000 56 -19.0138 2.00000 57 -19.0119 2.00000 58 -18.9983 2.00000 59 -18.9599 2.00000 60 -18.9398 2.00000 61 -18.9042 2.00000 62 -18.8808 2.00000 63 -13.5216 2.00000 64 -13.5214 2.00000 65 -12.9874 2.00000 66 -12.9870 2.00000 67 -12.8930 2.00000 68 -12.8926 2.00000 69 -12.8515 2.00000 70 -12.8513 2.00000 71 -11.7163 2.00000 72 -11.7160 2.00000 73 -11.7139 2.00000 74 -11.7133 2.00000 75 -11.6896 2.00000 76 -11.6894 2.00000 77 -11.3801 2.00000 78 -11.3800 2.00000 79 -11.3561 2.00000 80 -11.3559 2.00000 81 -11.3462 2.00000 82 -11.3460 2.00000 83 -11.3373 2.00000 84 -11.3367 2.00000 85 -11.3067 2.00000 86 -11.3066 2.00000 87 -11.2784 2.00000 88 -11.2783 2.00000 89 -11.2528 2.00000 90 -11.2525 2.00000 91 -11.2510 2.00000 92 -11.2508 2.00000 93 -11.2386 2.00000 94 -11.2385 2.00000 95 -9.5607 2.00000 96 -9.3753 2.00000 97 -9.3523 2.00000 98 -9.2599 2.00000 99 -9.1842 2.00000 100 -9.0769 2.00000 101 -9.0537 2.00000 102 -8.8887 2.00000 103 -8.1114 2.00000 104 -8.0751 2.00000 105 -8.0208 2.00000 106 -7.8706 2.00000 107 -7.8583 2.00000 108 -7.8071 2.00000 109 -7.7819 2.00000 110 -7.7475 2.00000 111 -7.7062 2.00000 112 -7.6960 2.00000 113 -7.6610 2.00000 114 -7.5719 2.00000 115 -7.5547 2.00000 116 -7.5367 2.00000 117 -7.5315 2.00000 118 -7.5116 2.00000 119 -7.4424 2.00000 120 -7.4239 2.00000 121 -7.4096 2.00000 122 -7.3175 2.00000 123 -7.3091 2.00000 124 -7.2213 2.00000 125 -7.2141 2.00000 126 -7.0983 2.00000 127 -7.0287 2.00000 128 -7.0077 2.00000 129 -6.8819 2.00000 130 -6.8521 2.00000 131 -6.8140 2.00000 132 -6.7887 2.00000 133 -6.7074 2.00000 134 -6.6861 2.00000 135 -6.6796 2.00000 136 -6.6696 2.00000 137 -6.5194 2.00000 138 -6.4643 2.00000 139 -6.4539 2.00000 140 -6.4492 2.00000 141 -6.4078 2.00000 142 -6.2939 2.00000 143 -6.2904 2.00000 144 -6.2871 2.00000 145 -6.0855 2.00000 146 -6.0734 2.00000 147 -5.8806 2.00000 148 -5.8634 2.00000 149 -5.4778 2.00000 150 -5.4418 2.00000 151 -5.3107 2.00000 152 -5.3031 2.00000 153 -5.0837 2.00000 154 -5.0790 2.00000 155 -5.0219 2.00000 156 -4.9894 2.00000 157 -4.8857 2.00000 158 -4.8683 2.00000 159 -4.7009 2.00000 160 -4.6848 2.00000 161 -4.6799 2.00000 162 -4.6588 2.00000 163 -4.5659 2.00000 164 -4.5570 2.00000 165 -4.4563 2.00000 166 -4.4271 2.00000 167 -4.3864 2.00000 168 -4.3480 2.00000 169 -3.9313 2.00000 170 -3.9201 2.00000 171 -3.8550 2.00000 172 -3.7482 2.00000 173 -3.7283 2.00000 174 -3.7163 2.00000 175 -3.6344 2.00000 176 -3.5928 2.00000 177 -3.5210 2.00000 178 -3.4799 2.00000 179 -3.4725 2.00000 180 -3.4639 2.00000 181 -3.4562 2.00000 182 -3.3658 2.00000 183 -3.3521 2.00000 184 -3.3440 2.00000 185 -3.3236 2.00000 186 -3.2932 2.00000 187 -3.2910 2.00000 188 -3.2633 2.00000 189 -3.2383 2.00000 190 -3.2153 2.00000 191 -3.1994 2.00000 192 -3.1756 2.00000 193 -3.1653 2.00000 194 -3.0730 2.00000 195 -3.0679 2.00000 196 -3.0607 2.00000 197 -3.0052 2.00000 198 -2.9960 2.00000 199 -2.9219 2.00000 200 -2.9196 2.00000 201 -2.8693 2.00000 202 -2.8675 2.00000 203 -2.7848 2.00000 204 -2.7732 2.00000 205 -2.7519 2.00000 206 -2.7273 2.00000 207 -2.6867 2.00000 208 -2.6754 2.00000 209 -2.5354 2.00000 210 -2.5060 2.00000 211 -2.4402 2.00000 212 -2.4034 2.00000 213 -2.3823 2.00000 214 -2.3801 2.00000 215 -2.3350 2.00000 216 -2.3197 2.00000 217 -2.2951 2.00000 218 -2.1880 2.00000 219 -2.1788 2.00000 220 -2.1097 2.00000 221 -2.0838 2.00000 222 -2.0717 2.00000 223 -2.0193 2.00000 224 -1.9265 2.00000 225 -1.9259 2.00000 226 -1.9199 2.00000 227 -1.9129 2.00000 228 -1.8918 2.00000 229 -1.6751 2.00000 230 -1.6499 2.00000 231 -1.6437 2.00000 232 -1.6432 2.00000 233 -1.6396 2.00000 234 -1.6179 2.00000 235 -1.5756 2.00000 236 -1.5413 2.00000 237 -1.4654 2.00000 238 -1.4369 2.00000 239 -1.4090 2.00000 240 -1.3536 2.00000 241 -1.3341 2.00000 242 -1.3143 2.00000 243 -1.3017 2.00000 244 -1.2855 2.00000 245 -1.2554 2.00000 246 -1.2476 2.00000 247 -1.2346 2.00000 248 -1.1879 2.00000 249 -1.1767 2.00000 250 -1.1541 2.00000 251 -1.1347 2.00000 252 -1.1318 2.00000 253 -1.1139 2.00000 254 -1.1035 2.00000 255 -1.0926 2.00000 256 -1.0591 2.00000 257 -1.0449 2.00000 258 -1.0187 2.00000 259 -1.0064 2.00000 260 -1.0062 2.00000 261 -0.9822 2.00000 262 -0.9743 2.00000 263 -0.9686 2.00000 264 -0.9621 2.00000 265 -0.9574 2.00000 266 -0.9423 2.00000 267 -0.9408 2.00000 268 -0.9210 2.00000 269 -0.8831 2.00000 270 -0.8642 2.00000 271 -0.8354 2.00000 272 -0.8346 2.00000 273 -0.8019 2.00000 274 -0.7960 2.00000 275 -0.7544 2.00000 276 -0.7166 2.00000 277 -0.6987 2.00000 278 -0.6423 2.00000 279 -0.5073 2.00000 280 -0.4984 2.00000 281 5.2033 0.00000 282 5.5073 0.00000 283 5.5761 0.00000 284 5.6566 0.00000 285 6.1834 0.00000 286 6.2440 0.00000 287 6.4140 0.00000 288 6.5588 0.00000 289 6.5650 0.00000 290 6.7075 0.00000 291 6.8869 0.00000 292 6.9027 0.00000 293 7.0053 0.00000 294 7.1320 0.00000 295 7.1478 0.00000 296 7.1695 0.00000 297 7.2161 0.00000 298 7.2884 0.00000 299 7.3235 0.00000 300 7.3399 0.00000 301 7.4282 0.00000 302 7.4650 0.00000 303 7.4695 0.00000 304 7.6164 0.00000 305 7.6233 0.00000 306 7.6403 0.00000 307 7.6943 0.00000 308 7.7187 0.00000 309 7.7311 0.00000 310 7.7641 0.00000 311 7.8392 0.00000 312 7.8633 0.00000 313 7.8637 0.00000 314 7.9126 0.00000 315 7.9446 0.00000 316 7.9843 0.00000 317 8.0062 0.00000 318 8.0179 0.00000 319 8.0735 0.00000 320 8.0937 0.00000 321 8.1472 0.00000 322 8.1960 0.00000 323 8.2362 0.00000 324 8.2399 0.00000 325 8.2808 0.00000 326 8.2935 0.00000 327 8.3313 0.00000 328 8.3386 0.00000 329 8.3827 0.00000 330 8.4172 0.00000 331 8.4494 0.00000 332 8.4549 0.00000 333 8.4672 0.00000 334 8.5395 0.00000 335 8.5772 0.00000 336 8.6049 0.00000 337 8.6318 0.00000 338 8.6421 0.00000 339 8.6594 0.00000 340 8.7305 0.00000 341 8.7491 0.00000 342 8.7928 0.00000 343 8.8358 0.00000 344 8.8702 0.00000 345 8.8869 0.00000 346 8.9134 0.00000 347 8.9530 0.00000 348 8.9621 0.00000 349 8.9685 0.00000 350 9.0051 0.00000 351 9.0360 0.00000 352 9.0679 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2132 2.00000 2 -28.2132 2.00000 3 -27.8478 2.00000 4 -27.8477 2.00000 5 -27.7655 2.00000 6 -27.7655 2.00000 7 -27.7592 2.00000 8 -27.7592 2.00000 9 -23.5607 2.00000 10 -23.5550 2.00000 11 -23.4984 2.00000 12 -23.4923 2.00000 13 -23.2552 2.00000 14 -23.2478 2.00000 15 -23.1935 2.00000 16 -23.1908 2.00000 17 -20.1102 2.00000 18 -20.0704 2.00000 19 -20.0586 2.00000 20 -20.0016 2.00000 21 -19.9239 2.00000 22 -19.9148 2.00000 23 -19.8836 2.00000 24 -19.8770 2.00000 25 -19.8396 2.00000 26 -19.8395 2.00000 27 -19.7845 2.00000 28 -19.7828 2.00000 29 -19.6972 2.00000 30 -19.6945 2.00000 31 -19.6877 2.00000 32 -19.6685 2.00000 33 -19.6602 2.00000 34 -19.6425 2.00000 35 -19.6391 2.00000 36 -19.6129 2.00000 37 -19.4053 2.00000 38 -19.3815 2.00000 39 -19.3759 2.00000 40 -19.3616 2.00000 41 -19.3361 2.00000 42 -19.3178 2.00000 43 -19.2961 2.00000 44 -19.2905 2.00000 45 -19.2760 2.00000 46 -19.2656 2.00000 47 -19.2412 2.00000 48 -19.2049 2.00000 49 -19.1899 2.00000 50 -19.1706 2.00000 51 -19.0971 2.00000 52 -19.0735 2.00000 53 -19.0680 2.00000 54 -19.0601 2.00000 55 -19.0176 2.00000 56 -19.0147 2.00000 57 -19.0108 2.00000 58 -18.9976 2.00000 59 -18.9600 2.00000 60 -18.9396 2.00000 61 -18.9041 2.00000 62 -18.8810 2.00000 63 -13.5220 2.00000 64 -13.5210 2.00000 65 -12.9892 2.00000 66 -12.9851 2.00000 67 -12.8936 2.00000 68 -12.8918 2.00000 69 -12.8538 2.00000 70 -12.8491 2.00000 71 -11.7163 2.00000 72 -11.7160 2.00000 73 -11.7151 2.00000 74 -11.7122 2.00000 75 -11.6896 2.00000 76 -11.6893 2.00000 77 -11.3822 2.00000 78 -11.3770 2.00000 79 -11.3553 2.00000 80 -11.3551 2.00000 81 -11.3504 2.00000 82 -11.3471 2.00000 83 -11.3363 2.00000 84 -11.3346 2.00000 85 -11.3075 2.00000 86 -11.3067 2.00000 87 -11.2810 2.00000 88 -11.2758 2.00000 89 -11.2539 2.00000 90 -11.2525 2.00000 91 -11.2513 2.00000 92 -11.2490 2.00000 93 -11.2400 2.00000 94 -11.2372 2.00000 95 -9.5603 2.00000 96 -9.3747 2.00000 97 -9.3510 2.00000 98 -9.2522 2.00000 99 -9.1884 2.00000 100 -9.0802 2.00000 101 -9.0606 2.00000 102 -8.8838 2.00000 103 -8.1127 2.00000 104 -8.0739 2.00000 105 -8.0211 2.00000 106 -7.8828 2.00000 107 -7.8466 2.00000 108 -7.8105 2.00000 109 -7.7803 2.00000 110 -7.7423 2.00000 111 -7.7401 2.00000 112 -7.6641 2.00000 113 -7.6417 2.00000 114 -7.5924 2.00000 115 -7.5728 2.00000 116 -7.5338 2.00000 117 -7.5321 2.00000 118 -7.4747 2.00000 119 -7.4383 2.00000 120 -7.4337 2.00000 121 -7.4077 2.00000 122 -7.3343 2.00000 123 -7.3111 2.00000 124 -7.2429 2.00000 125 -7.1953 2.00000 126 -7.0885 2.00000 127 -7.0262 2.00000 128 -6.9960 2.00000 129 -6.8912 2.00000 130 -6.8745 2.00000 131 -6.8066 2.00000 132 -6.7489 2.00000 133 -6.7448 2.00000 134 -6.7425 2.00000 135 -6.6625 2.00000 136 -6.6400 2.00000 137 -6.5007 2.00000 138 -6.4624 2.00000 139 -6.4559 2.00000 140 -6.4513 2.00000 141 -6.4064 2.00000 142 -6.3143 2.00000 143 -6.2930 2.00000 144 -6.2687 2.00000 145 -6.0990 2.00000 146 -6.0562 2.00000 147 -5.8762 2.00000 148 -5.8735 2.00000 149 -5.4930 2.00000 150 -5.3853 2.00000 151 -5.3474 2.00000 152 -5.2999 2.00000 153 -5.1028 2.00000 154 -5.0688 2.00000 155 -5.0259 2.00000 156 -4.9806 2.00000 157 -4.9429 2.00000 158 -4.8018 2.00000 159 -4.7036 2.00000 160 -4.6773 2.00000 161 -4.6742 2.00000 162 -4.6682 2.00000 163 -4.6058 2.00000 164 -4.5393 2.00000 165 -4.4496 2.00000 166 -4.4348 2.00000 167 -4.3836 2.00000 168 -4.3529 2.00000 169 -3.9311 2.00000 170 -3.9123 2.00000 171 -3.8701 2.00000 172 -3.7497 2.00000 173 -3.7424 2.00000 174 -3.6886 2.00000 175 -3.6201 2.00000 176 -3.5807 2.00000 177 -3.5056 2.00000 178 -3.5055 2.00000 179 -3.4840 2.00000 180 -3.4648 2.00000 181 -3.4396 2.00000 182 -3.3965 2.00000 183 -3.3618 2.00000 184 -3.3318 2.00000 185 -3.2951 2.00000 186 -3.2895 2.00000 187 -3.2821 2.00000 188 -3.2520 2.00000 189 -3.2377 2.00000 190 -3.2173 2.00000 191 -3.2144 2.00000 192 -3.1718 2.00000 193 -3.1661 2.00000 194 -3.0952 2.00000 195 -3.0884 2.00000 196 -3.0714 2.00000 197 -3.0003 2.00000 198 -2.9721 2.00000 199 -2.9343 2.00000 200 -2.9041 2.00000 201 -2.8628 2.00000 202 -2.8558 2.00000 203 -2.7961 2.00000 204 -2.7752 2.00000 205 -2.7544 2.00000 206 -2.7094 2.00000 207 -2.6831 2.00000 208 -2.6689 2.00000 209 -2.5714 2.00000 210 -2.4900 2.00000 211 -2.4296 2.00000 212 -2.4193 2.00000 213 -2.3777 2.00000 214 -2.3693 2.00000 215 -2.3442 2.00000 216 -2.3166 2.00000 217 -2.2949 2.00000 218 -2.1907 2.00000 219 -2.1576 2.00000 220 -2.1236 2.00000 221 -2.0922 2.00000 222 -2.0807 2.00000 223 -2.0222 2.00000 224 -1.9501 2.00000 225 -1.9185 2.00000 226 -1.9089 2.00000 227 -1.9075 2.00000 228 -1.9067 2.00000 229 -1.6718 2.00000 230 -1.6570 2.00000 231 -1.6388 2.00000 232 -1.6379 2.00000 233 -1.6290 2.00000 234 -1.6214 2.00000 235 -1.5670 2.00000 236 -1.5383 2.00000 237 -1.4536 2.00000 238 -1.4426 2.00000 239 -1.4043 2.00000 240 -1.3858 2.00000 241 -1.3325 2.00000 242 -1.3186 2.00000 243 -1.3092 2.00000 244 -1.3020 2.00000 245 -1.2814 2.00000 246 -1.2560 2.00000 247 -1.2011 2.00000 248 -1.1992 2.00000 249 -1.1522 2.00000 250 -1.1462 2.00000 251 -1.1460 2.00000 252 -1.1295 2.00000 253 -1.0973 2.00000 254 -1.0643 2.00000 255 -1.0622 2.00000 256 -1.0549 2.00000 257 -1.0455 2.00000 258 -1.0443 2.00000 259 -1.0364 2.00000 260 -1.0158 2.00000 261 -0.9941 2.00000 262 -0.9803 2.00000 263 -0.9743 2.00000 264 -0.9654 2.00000 265 -0.9578 2.00000 266 -0.9357 2.00000 267 -0.9177 2.00000 268 -0.8962 2.00000 269 -0.8844 2.00000 270 -0.8637 2.00000 271 -0.8526 2.00000 272 -0.8331 2.00000 273 -0.8028 2.00000 274 -0.7939 2.00000 275 -0.7678 2.00000 276 -0.7262 2.00000 277 -0.6928 2.00000 278 -0.6487 2.00000 279 -0.4975 2.00000 280 -0.4973 2.00000 281 5.2918 0.00000 282 5.5208 0.00000 283 5.7343 0.00000 284 5.7701 0.00000 285 5.8420 0.00000 286 5.9970 0.00000 287 6.1634 0.00000 288 6.4948 0.00000 289 6.7883 0.00000 290 6.8068 0.00000 291 6.9550 0.00000 292 7.0510 0.00000 293 7.0642 0.00000 294 7.1314 0.00000 295 7.1557 0.00000 296 7.2040 0.00000 297 7.2169 0.00000 298 7.2657 0.00000 299 7.2949 0.00000 300 7.3856 0.00000 301 7.4412 0.00000 302 7.5201 0.00000 303 7.5772 0.00000 304 7.5884 0.00000 305 7.6023 0.00000 306 7.6716 0.00000 307 7.6997 0.00000 308 7.7145 0.00000 309 7.7275 0.00000 310 7.8128 0.00000 311 7.8326 0.00000 312 7.8421 0.00000 313 7.8515 0.00000 314 7.9211 0.00000 315 7.9361 0.00000 316 7.9591 0.00000 317 7.9979 0.00000 318 8.0328 0.00000 319 8.0510 0.00000 320 8.0820 0.00000 321 8.1046 0.00000 322 8.1420 0.00000 323 8.1774 0.00000 324 8.2264 0.00000 325 8.2273 0.00000 326 8.2709 0.00000 327 8.2762 0.00000 328 8.3494 0.00000 329 8.4041 0.00000 330 8.4273 0.00000 331 8.4411 0.00000 332 8.4686 0.00000 333 8.5166 0.00000 334 8.5675 0.00000 335 8.5706 0.00000 336 8.6167 0.00000 337 8.6521 0.00000 338 8.6565 0.00000 339 8.6685 0.00000 340 8.6807 0.00000 341 8.7279 0.00000 342 8.7450 0.00000 343 8.7524 0.00000 344 8.8526 0.00000 345 8.8570 0.00000 346 8.9507 0.00000 347 8.9757 0.00000 348 8.9917 0.00000 349 9.0321 0.00000 350 9.0391 0.00000 351 9.0668 0.00000 352 9.0703 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 -14.711 0.099 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.099 -2.126 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.786 0.000 -0.000 -16.538 0.000 -0.000 -0.001 -0.001 0.000 -16.789 0.000 0.000 -16.541 0.000 -0.001 -0.001 -0.000 0.000 -16.787 -0.000 0.000 -16.539 0.000 0.000 -16.538 0.000 -0.000 -16.287 0.000 -0.000 -0.001 -0.001 0.000 -16.541 0.000 0.000 -16.289 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.288 -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 -0.022 0.000 0.014 0.022 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.073 0.013 -0.000 -0.064 -0.001 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.218 0.000 0.000 -1.215 -0.000 -0.000 0.032 0.006 0.000 0.000 -0.000 -0.014 0.073 0.000 3.077 -0.041 -0.000 -1.103 0.041 0.000 -0.000 0.030 -0.014 -0.005 -0.022 0.013 0.000 -0.041 3.227 -0.000 0.041 -1.234 0.000 0.000 -0.017 -0.010 -0.009 0.000 -0.000 -1.215 -0.000 -0.000 1.224 0.000 0.000 -0.025 -0.006 -0.000 -0.000 0.000 0.014 -0.064 -0.000 -1.103 0.041 0.000 1.139 -0.042 -0.000 0.000 -0.025 0.014 0.005 0.022 -0.001 -0.000 0.041 -1.234 0.000 -0.042 1.252 -0.000 -0.000 0.014 0.009 0.009 -0.000 -0.000 0.032 0.000 0.000 -0.025 -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 0.007 0.000 -0.000 -0.000 0.001 -0.000 0.000 0.030 -0.017 -0.000 -0.025 0.014 -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 -0.009 0.000 0.005 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: 2924944 Edisp (eV): -12.37601 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.37188 1133.37188 1133.37188 Ewald -5184.23665 -8250.04761 -7155.19301 -0.00006 0.00007 397.29287 Hartree 6019.49329 3956.20112 4413.68465 0.00002 -0.00002 277.14110 E(xc) -2508.72934 -2513.54488 -2509.87060 0.00004 0.00000 1.12906 Local -9093.62749 -4186.78366 -5524.49614 0.00054 -0.00001 -657.90262 n-local -684.11858 -693.64161 -684.06426 0.00430 -0.00324 -2.20237 augment 156.70207 170.65132 155.88464 -0.00040 0.00009 -0.32619 Kinetic 10174.56382 10398.80092 10185.14954 0.06598 -0.00101 -15.31917 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99556 -15.00129 -13.60621 -0.00000 0.00000 0.45405 ------------------------------------------------------------------------------------- Total -0.57656 0.00619 0.86050 0.00000 0.00000 0.26672 in kB -0.60632 0.00651 0.90491 0.00000 0.00000 0.28049 external pressure = 0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.54 direct lattice vectors reciprocal lattice vectors 19.896135483 -0.000000000 -0.217539697 0.050314260 -0.062268037 0.004869588 9.948067741 8.029801901 -0.108769844 -0.000000000 0.124536074 -0.000000000 -0.923932195 0.000000000 9.546385570 0.001146544 -0.000000000 0.104862654 length of vectors 19.897324711 12.784897389 9.590992032 0.080203155 0.124536074 0.104868922 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.510E-05 0.543E+02 0.127E+03 -.221E-05 -.547E+02 0.500E+00 0.823E-12 0.395E+00 -.393E-02 -.103E-06 0.104E-02 0.127E+03 -.510E-05 -.543E+02 -.127E+03 0.221E-05 0.547E+02 -.500E+00 -.823E-12 -.395E+00 0.393E-02 0.103E-06 -.104E-02 -.139E+03 0.461E-07 0.610E+02 0.139E+03 0.223E-05 -.613E+02 0.614E+00 0.530E-12 0.254E+00 -.251E-03 -.591E-07 0.274E-03 0.139E+03 -.461E-07 -.610E+02 -.139E+03 -.223E-05 0.613E+02 -.614E+00 -.530E-12 -.254E+00 0.251E-03 0.591E-07 -.274E-03 -.352E+02 -.750E+02 -.646E+02 0.346E+02 0.744E+02 0.651E+02 0.542E+00 0.546E+00 -.392E+00 -.243E-02 -.108E-02 -.365E-02 0.352E+02 -.750E+02 0.646E+02 -.346E+02 0.744E+02 -.651E+02 -.542E+00 0.546E+00 0.392E+00 0.244E-02 -.108E-02 0.365E-02 0.352E+02 0.750E+02 0.646E+02 -.346E+02 -.744E+02 -.651E+02 -.542E+00 -.546E+00 0.392E+00 0.243E-02 0.108E-02 0.365E-02 -.352E+02 0.750E+02 -.646E+02 0.346E+02 -.744E+02 0.651E+02 0.542E+00 -.546E+00 -.392E+00 -.244E-02 0.108E-02 -.365E-02 -.890E-11 -.116E-12 -.743E-12 0.714E-11 0.188E-11 -.656E-11 0.129E-25 0.597E-27 -.103E-24 -.997E-12 0.723E-12 0.127E-11 -.404E-13 -.139E-13 0.114E-14 -.333E-15 0.188E-12 -.126E-13 0.148E-24 -.115E-25 0.202E-27 -.127E-12 0.680E-12 -.120E-11 -.183E-15 -.125E-14 -.171E-13 -.342E-12 -.950E-13 0.258E-13 -.775E-25 -.280E-24 0.000E+00 0.193E-11 0.223E-13 0.134E-12 0.265E-11 0.924E-12 -.199E-11 0.706E-12 0.399E-12 0.112E-12 0.103E-24 0.275E-24 -.207E-24 0.359E-12 0.662E-13 0.127E-11 -.784E+00 0.540E+00 0.224E+01 0.799E+00 -.358E+00 -.258E+01 -.121E-01 -.152E+00 0.331E+00 -.369E-03 -.197E-03 0.129E-02 0.784E+00 0.540E+00 -.224E+01 -.799E+00 -.358E+00 0.258E+01 0.121E-01 -.152E+00 -.331E+00 0.369E-03 -.197E-03 -.129E-02 0.784E+00 -.540E+00 -.224E+01 -.799E+00 0.358E+00 0.258E+01 0.121E-01 0.152E+00 -.331E+00 0.369E-03 0.197E-03 -.129E-02 -.784E+00 -.540E+00 0.224E+01 0.799E+00 0.358E+00 -.258E+01 -.121E-01 0.152E+00 0.331E+00 -.369E-03 0.197E-03 0.129E-02 -.548E+02 0.307E+01 -.598E+01 0.538E+02 -.508E+01 0.655E+01 0.986E+00 0.199E+01 -.583E+00 0.245E-03 0.207E-03 0.396E-04 0.548E+02 0.307E+01 0.598E+01 -.538E+02 -.508E+01 -.655E+01 -.986E+00 0.199E+01 0.583E+00 -.245E-03 0.207E-03 -.398E-04 0.548E+02 -.307E+01 0.598E+01 -.538E+02 0.508E+01 -.655E+01 -.986E+00 -.199E+01 0.583E+00 -.245E-03 -.207E-03 -.396E-04 -.548E+02 -.307E+01 -.598E+01 0.538E+02 0.508E+01 0.655E+01 0.986E+00 -.199E+01 -.583E+00 0.245E-03 -.207E-03 0.398E-04 0.519E+02 -.354E+01 0.113E+02 -.544E+02 0.500E+01 -.112E+02 0.246E+01 -.146E+01 -.125E+00 0.344E-03 0.182E-02 0.992E-03 -.519E+02 -.354E+01 -.113E+02 0.544E+02 0.501E+01 0.112E+02 -.246E+01 -.146E+01 0.125E+00 -.344E-03 0.182E-02 -.991E-03 -.519E+02 0.354E+01 -.113E+02 0.544E+02 -.500E+01 0.112E+02 -.246E+01 0.146E+01 0.125E+00 -.344E-03 -.182E-02 -.992E-03 0.519E+02 0.354E+01 0.113E+02 -.544E+02 -.501E+01 -.112E+02 0.246E+01 0.146E+01 -.125E+00 0.344E-03 -.182E-02 0.991E-03 0.106E+02 -.222E-05 -.562E+02 -.110E+02 -.618E-06 0.564E+02 0.393E+00 -.467E-12 -.224E+00 -.229E-02 0.618E-07 0.663E-02 -.106E+02 0.222E-05 0.562E+02 0.110E+02 0.618E-06 -.564E+02 -.393E+00 0.467E-12 0.224E+00 0.229E-02 -.618E-07 -.663E-02 0.341E+02 -.110E-05 0.742E+02 -.347E+02 0.246E-05 -.746E+02 0.627E+00 0.947E-12 0.454E+00 -.812E-03 0.288E-07 0.421E-02 -.341E+02 0.110E-05 -.742E+02 0.347E+02 -.246E-05 0.746E+02 -.627E+00 -.947E-12 -.454E+00 0.812E-03 -.289E-07 -.421E-02 0.215E+02 -.822E+02 0.313E+02 -.217E+02 0.824E+02 -.318E+02 0.222E+00 -.148E+00 0.379E+00 -.377E-02 0.306E-03 0.115E-02 -.215E+02 -.822E+02 -.313E+02 0.217E+02 0.824E+02 0.318E+02 -.222E+00 -.148E+00 -.379E+00 0.377E-02 0.306E-03 -.115E-02 -.215E+02 0.822E+02 -.313E+02 0.217E+02 -.824E+02 0.318E+02 -.222E+00 0.148E+00 -.379E+00 0.377E-02 -.306E-03 -.115E-02 0.215E+02 0.822E+02 0.313E+02 -.217E+02 -.824E+02 -.318E+02 0.222E+00 0.148E+00 0.379E+00 -.377E-02 -.306E-03 0.115E-02 0.244E+02 -.227E+03 0.995E+02 -.344E+02 0.262E+03 -.120E+03 0.101E+02 -.354E+02 0.201E+02 -.633E-03 -.212E-02 -.235E-02 -.244E+02 -.227E+03 -.995E+02 0.344E+02 0.262E+03 0.120E+03 -.101E+02 -.354E+02 -.201E+02 0.633E-03 -.212E-02 0.235E-02 -.244E+02 0.227E+03 -.995E+02 0.344E+02 -.262E+03 0.120E+03 -.101E+02 0.354E+02 -.201E+02 0.633E-03 0.212E-02 0.235E-02 0.244E+02 0.227E+03 0.995E+02 -.344E+02 -.262E+03 -.120E+03 0.101E+02 0.354E+02 0.201E+02 -.633E-03 0.212E-02 -.235E-02 0.984E+01 0.233E+03 0.112E+03 -.186E+02 -.269E+03 -.134E+03 0.881E+01 0.360E+02 0.222E+02 -.423E-02 -.313E-02 0.125E-02 -.984E+01 0.233E+03 -.112E+03 0.186E+02 -.269E+03 0.134E+03 -.881E+01 0.360E+02 -.222E+02 0.423E-02 -.313E-02 -.125E-02 -.984E+01 -.233E+03 -.112E+03 0.186E+02 0.269E+03 0.134E+03 -.881E+01 -.360E+02 -.222E+02 0.423E-02 0.313E-02 -.125E-02 0.984E+01 -.233E+03 0.112E+03 -.186E+02 0.269E+03 -.134E+03 0.881E+01 -.360E+02 0.222E+02 -.423E-02 0.313E-02 0.125E-02 0.355E+02 0.126E+02 -.235E+03 -.497E+02 -.146E+02 0.276E+03 0.143E+02 0.191E+01 -.411E+02 0.355E-07 -.784E-03 0.107E-02 -.355E+02 0.126E+02 0.235E+03 0.497E+02 -.146E+02 -.276E+03 -.143E+02 0.191E+01 0.411E+02 0.532E-07 -.784E-03 -.107E-02 -.355E+02 -.126E+02 0.235E+03 0.497E+02 0.146E+02 -.276E+03 -.143E+02 -.191E+01 0.411E+02 -.355E-07 0.784E-03 -.107E-02 0.355E+02 -.126E+02 -.235E+03 -.497E+02 0.146E+02 0.276E+03 0.143E+02 -.191E+01 -.411E+02 -.532E-07 0.784E-03 0.107E-02 -.118E+02 -.204E+03 0.989E+02 0.336E+01 0.238E+03 -.115E+03 0.848E+01 -.340E+02 0.163E+02 -.232E-02 0.445E-03 0.129E-02 0.118E+02 -.204E+03 -.989E+02 -.336E+01 0.238E+03 0.115E+03 -.848E+01 -.340E+02 -.163E+02 0.232E-02 0.445E-03 -.129E-02 0.118E+02 0.204E+03 -.989E+02 -.336E+01 -.238E+03 0.115E+03 -.848E+01 0.340E+02 -.163E+02 0.232E-02 -.445E-03 -.129E-02 -.118E+02 0.204E+03 0.989E+02 0.336E+01 -.238E+03 -.115E+03 0.848E+01 0.340E+02 0.163E+02 -.232E-02 -.445E-03 0.129E-02 0.815E+01 0.195E+03 0.104E+03 -.186E+02 -.228E+03 -.120E+03 0.105E+02 0.323E+02 0.164E+02 0.171E-04 -.154E-02 -.970E-03 -.815E+01 0.195E+03 -.104E+03 0.186E+02 -.228E+03 0.120E+03 -.105E+02 0.323E+02 -.164E+02 -.172E-04 -.154E-02 0.970E-03 -.815E+01 -.195E+03 -.104E+03 0.186E+02 0.228E+03 0.120E+03 -.105E+02 -.323E+02 -.164E+02 -.171E-04 0.154E-02 0.970E-03 0.815E+01 -.195E+03 0.104E+03 -.186E+02 0.228E+03 -.120E+03 0.105E+02 -.323E+02 0.164E+02 0.172E-04 0.154E-02 -.970E-03 0.263E+02 -.121E+02 -.222E+03 -.389E+02 0.137E+02 0.261E+03 0.126E+02 -.158E+01 -.387E+02 -.309E-03 -.225E-02 0.495E-02 -.263E+02 -.121E+02 0.222E+03 0.389E+02 0.137E+02 -.261E+03 -.126E+02 -.158E+01 0.387E+02 0.309E-03 -.225E-02 -.495E-02 -.263E+02 0.121E+02 0.222E+03 0.389E+02 -.137E+02 -.261E+03 -.126E+02 0.158E+01 0.387E+02 0.309E-03 0.225E-02 -.495E-02 0.263E+02 0.121E+02 -.222E+03 -.389E+02 -.137E+02 0.261E+03 0.126E+02 0.158E+01 -.387E+02 -.309E-03 0.225E-02 0.495E-02 -.247E+03 -.475E+02 -.117E+02 0.288E+03 0.539E+02 0.155E+02 -.404E+02 -.635E+01 -.381E+01 -.147E-02 -.613E-04 -.493E-03 0.247E+03 -.475E+02 0.117E+02 -.288E+03 0.539E+02 -.155E+02 0.404E+02 -.635E+01 0.381E+01 0.147E-02 -.612E-04 0.493E-03 0.247E+03 0.475E+02 0.117E+02 -.288E+03 -.539E+02 -.155E+02 0.404E+02 0.635E+01 0.381E+01 0.147E-02 0.613E-04 0.493E-03 -.247E+03 0.475E+02 -.117E+02 0.288E+03 -.539E+02 0.155E+02 -.404E+02 0.635E+01 -.381E+01 -.147E-02 0.612E-04 -.493E-03 -.278E+03 0.174E+02 -.137E+01 0.325E+03 -.191E+02 0.241E+01 -.469E+02 0.166E+01 -.107E+01 -.203E-02 0.676E-03 0.170E-02 0.278E+03 0.174E+02 0.137E+01 -.325E+03 -.191E+02 -.241E+01 0.469E+02 0.166E+01 0.107E+01 0.203E-02 0.676E-03 -.170E-02 0.278E+03 -.174E+02 0.137E+01 -.325E+03 0.191E+02 -.241E+01 0.469E+02 -.166E+01 0.107E+01 0.203E-02 -.676E-03 -.170E-02 -.278E+03 -.174E+02 -.137E+01 0.325E+03 0.191E+02 0.241E+01 -.469E+02 -.166E+01 -.107E+01 -.203E-02 -.676E-03 0.170E-02 -.111E+02 0.174E-05 -.121E+03 -.299E+01 0.245E-05 0.887E+02 0.141E+02 0.676E-10 0.324E+02 -.105E-01 0.904E-07 0.125E-01 0.111E+02 -.174E-05 0.121E+03 0.299E+01 -.245E-05 -.887E+02 -.141E+02 -.676E-10 -.324E+02 0.105E-01 -.904E-07 -.125E-01 0.643E+00 0.922E-06 -.111E+03 -.470E+01 -.207E-05 0.778E+02 0.406E+01 0.684E-10 0.328E+02 -.956E-03 0.326E-07 -.217E-02 -.643E+00 -.922E-06 0.111E+03 0.470E+01 0.207E-05 -.778E+02 -.406E+01 -.684E-10 -.328E+02 0.956E-03 -.326E-07 0.217E-02 0.262E+02 0.533E+02 -.746E+00 -.315E+02 -.212E+02 -.917E+01 0.528E+01 -.321E+02 0.992E+01 0.212E-02 0.438E-02 0.593E-02 -.262E+02 0.533E+02 0.746E+00 0.315E+02 -.212E+02 0.917E+01 -.528E+01 -.321E+02 -.992E+01 -.212E-02 0.438E-02 -.593E-02 -.262E+02 -.533E+02 0.746E+00 0.315E+02 0.212E+02 0.917E+01 -.528E+01 0.321E+02 -.992E+01 -.212E-02 -.438E-02 -.593E-02 0.262E+02 -.533E+02 -.746E+00 -.315E+02 0.212E+02 -.917E+01 0.528E+01 0.321E+02 0.992E+01 0.212E-02 -.438E-02 0.593E-02 0.191E+02 -.107E+03 0.157E+03 -.539E+02 0.100E+03 -.175E+03 0.348E+02 0.686E+01 0.184E+02 -.222E-02 -.925E-03 0.618E-02 -.191E+02 -.107E+03 -.157E+03 0.539E+02 0.100E+03 0.175E+03 -.348E+02 0.686E+01 -.184E+02 0.222E-02 -.925E-03 -.618E-02 -.191E+02 0.107E+03 -.157E+03 0.539E+02 -.100E+03 0.175E+03 -.348E+02 -.686E+01 -.184E+02 0.222E-02 0.925E-03 -.618E-02 0.191E+02 0.107E+03 0.157E+03 -.539E+02 -.100E+03 -.175E+03 0.348E+02 -.686E+01 0.184E+02 -.222E-02 0.925E-03 0.618E-02 0.221E+02 0.104E+03 0.113E+03 -.590E+02 -.919E+02 -.116E+03 0.369E+02 -.124E+02 0.330E+01 0.382E-02 0.475E-02 -.135E-01 -.221E+02 0.104E+03 -.113E+03 0.590E+02 -.919E+02 0.116E+03 -.369E+02 -.124E+02 -.330E+01 -.382E-02 0.475E-02 0.135E-01 -.221E+02 -.104E+03 -.113E+03 0.590E+02 0.919E+02 0.116E+03 -.369E+02 0.124E+02 -.330E+01 -.382E-02 -.475E-02 0.135E-01 0.221E+02 -.104E+03 0.113E+03 -.590E+02 0.919E+02 -.116E+03 0.369E+02 0.124E+02 0.330E+01 0.382E-02 -.475E-02 -.135E-01 -.178E+02 0.342E+02 -.294E+02 0.389E+02 -.118E+02 0.424E+02 -.211E+02 -.224E+02 -.130E+02 -.147E-02 -.450E-02 0.558E-02 0.178E+02 0.342E+02 0.294E+02 -.389E+02 -.118E+02 -.424E+02 0.211E+02 -.224E+02 0.130E+02 0.147E-02 -.450E-02 -.558E-02 0.178E+02 -.342E+02 0.294E+02 -.389E+02 0.118E+02 -.424E+02 0.211E+02 0.224E+02 0.130E+02 0.147E-02 0.450E-02 -.558E-02 -.178E+02 -.342E+02 -.294E+02 0.389E+02 0.118E+02 0.424E+02 -.211E+02 0.224E+02 -.130E+02 -.147E-02 0.450E-02 0.558E-02 0.335E+02 0.217E-05 -.524E+02 -.617E+02 0.315E-07 0.294E+02 0.282E+02 0.478E-10 0.229E+02 0.269E-02 -.100E-07 -.104E-01 -.335E+02 -.217E-05 0.524E+02 0.617E+02 -.315E-07 -.294E+02 -.282E+02 -.478E-10 -.229E+02 -.269E-02 0.100E-07 0.104E-01 -.733E+02 0.749E-06 -.366E+02 0.812E+02 0.544E-06 0.380E+02 -.789E+01 -.294E-11 -.140E+01 -.775E-03 0.582E-08 0.102E-02 0.733E+02 -.749E-06 0.366E+02 -.812E+02 -.544E-06 -.380E+02 0.789E+01 0.294E-11 0.140E+01 0.775E-03 -.583E-08 -.102E-02 0.309E+02 -.127E-06 -.939E+02 -.348E+02 0.413E-06 0.101E+03 0.397E+01 -.156E-10 -.751E+01 -.206E-03 0.998E-08 0.384E-03 -.309E+02 0.127E-06 0.939E+02 0.348E+02 -.413E-06 -.101E+03 -.397E+01 0.156E-10 0.751E+01 0.206E-03 -.998E-08 -.384E-03 -.530E+02 -.110E-05 -.391E+02 0.598E+02 -.183E-06 0.419E+02 -.677E+01 -.584E-11 -.280E+01 -.462E-03 0.432E-08 -.810E-03 0.530E+02 0.110E-05 0.391E+02 -.598E+02 0.183E-06 -.419E+02 0.677E+01 0.584E-11 0.280E+01 0.462E-03 -.432E-08 0.810E-03 0.484E+02 -.187E-06 -.899E+02 -.536E+02 0.608E-07 0.966E+02 0.522E+01 -.139E-10 -.666E+01 0.188E-03 0.305E-08 -.866E-03 -.484E+02 0.187E-06 0.899E+02 0.536E+02 -.608E-07 -.966E+02 -.522E+01 0.139E-10 0.666E+01 -.188E-03 -.305E-08 0.866E-03 -.363E+02 0.274E+02 -.484E+02 0.408E+02 -.293E+02 0.535E+02 -.442E+01 0.192E+01 -.513E+01 -.322E-03 0.395E-03 -.708E-03 0.363E+02 0.274E+02 0.484E+02 -.408E+02 -.293E+02 -.535E+02 0.442E+01 0.192E+01 0.513E+01 0.322E-03 0.395E-03 0.708E-03 0.363E+02 -.274E+02 0.484E+02 -.408E+02 0.293E+02 -.535E+02 0.442E+01 -.192E+01 0.513E+01 0.322E-03 -.395E-03 0.708E-03 -.363E+02 -.274E+02 -.484E+02 0.408E+02 0.293E+02 0.535E+02 -.442E+01 -.192E+01 -.513E+01 -.322E-03 -.395E-03 -.708E-03 0.410E+02 0.657E+02 0.192E+02 -.452E+02 -.719E+02 -.210E+02 0.414E+01 0.615E+01 0.184E+01 -.561E-03 -.197E-03 -.111E-03 -.410E+02 0.657E+02 -.192E+02 0.452E+02 -.719E+02 0.210E+02 -.414E+01 0.615E+01 -.184E+01 0.561E-03 -.197E-03 0.111E-03 -.410E+02 -.657E+02 -.192E+02 0.452E+02 0.719E+02 0.210E+02 -.414E+01 -.615E+01 -.184E+01 0.561E-03 0.197E-03 0.111E-03 0.410E+02 -.657E+02 0.192E+02 -.452E+02 0.719E+02 -.210E+02 0.414E+01 -.615E+01 0.184E+01 -.561E-03 0.197E-03 -.111E-03 -.627E+02 -.191E+02 0.466E+02 0.697E+02 0.189E+02 -.501E+02 -.698E+01 0.281E+00 0.354E+01 -.275E-03 -.640E-04 0.432E-03 0.627E+02 -.191E+02 -.466E+02 -.697E+02 0.189E+02 0.501E+02 0.698E+01 0.281E+00 -.354E+01 0.275E-03 -.640E-04 -.432E-03 0.627E+02 0.191E+02 -.466E+02 -.697E+02 -.189E+02 0.501E+02 0.698E+01 -.281E+00 -.354E+01 0.275E-03 0.640E-04 -.432E-03 -.627E+02 0.191E+02 0.466E+02 0.697E+02 -.189E+02 -.501E+02 -.698E+01 -.281E+00 0.354E+01 -.275E-03 0.640E-04 0.432E-03 -.181E+02 -.456E+02 -.237E+02 0.194E+02 0.491E+02 0.306E+02 -.120E+01 -.353E+01 -.689E+01 -.385E-03 -.624E-04 0.541E-03 0.181E+02 -.456E+02 0.237E+02 -.194E+02 0.491E+02 -.306E+02 0.120E+01 -.353E+01 0.689E+01 0.385E-03 -.623E-04 -.541E-03 0.181E+02 0.456E+02 0.237E+02 -.194E+02 -.491E+02 -.306E+02 0.120E+01 0.353E+01 0.689E+01 0.385E-03 0.624E-04 -.541E-03 -.181E+02 0.456E+02 -.237E+02 0.194E+02 -.491E+02 0.306E+02 -.120E+01 0.353E+01 -.689E+01 -.385E-03 0.623E-04 0.541E-03 -.530E+02 0.261E+02 0.648E+02 0.586E+02 -.264E+02 -.710E+02 -.560E+01 0.259E+00 0.623E+01 -.841E-03 0.140E-03 -.267E-03 0.530E+02 0.261E+02 -.648E+02 -.586E+02 -.264E+02 0.710E+02 0.560E+01 0.259E+00 -.623E+01 0.841E-03 0.140E-03 0.267E-03 0.530E+02 -.261E+02 -.648E+02 -.586E+02 0.264E+02 0.710E+02 0.560E+01 -.259E+00 -.623E+01 0.841E-03 -.140E-03 0.267E-03 -.530E+02 -.261E+02 0.648E+02 0.586E+02 0.264E+02 -.710E+02 -.560E+01 -.259E+00 0.623E+01 -.841E-03 -.140E-03 -.267E-03 -.313E+02 0.512E+02 -.239E+02 0.341E+02 -.553E+02 0.302E+02 -.274E+01 0.413E+01 -.631E+01 -.462E-04 -.671E-04 -.118E-02 0.313E+02 0.512E+02 0.239E+02 -.341E+02 -.553E+02 -.302E+02 0.274E+01 0.413E+01 0.631E+01 0.462E-04 -.671E-04 0.118E-02 0.313E+02 -.512E+02 0.239E+02 -.341E+02 0.553E+02 -.302E+02 0.274E+01 -.413E+01 0.631E+01 0.462E-04 0.671E-04 0.118E-02 -.313E+02 -.512E+02 -.239E+02 0.341E+02 0.553E+02 0.302E+02 -.274E+01 -.413E+01 -.631E+01 -.462E-04 0.671E-04 -.118E-02 -.365E+01 0.802E+02 -.288E+01 0.443E+01 -.879E+02 0.226E+01 -.815E+00 0.769E+01 0.613E+00 -.227E-03 0.287E-03 0.596E-03 0.365E+01 0.802E+02 0.288E+01 -.443E+01 -.879E+02 -.226E+01 0.815E+00 0.769E+01 -.613E+00 0.227E-03 0.287E-03 -.596E-03 0.365E+01 -.802E+02 0.288E+01 -.443E+01 0.879E+02 -.226E+01 0.815E+00 -.769E+01 -.613E+00 0.227E-03 -.287E-03 -.596E-03 -.365E+01 -.802E+02 -.288E+01 0.443E+01 0.879E+02 0.226E+01 -.815E+00 -.769E+01 0.613E+00 -.227E-03 -.287E-03 0.596E-03 0.462E+02 -.969E+01 0.208E+02 -.530E+02 0.114E+02 -.246E+02 0.676E+01 -.170E+01 0.380E+01 -.353E-03 -.151E-03 0.682E-03 -.462E+02 -.969E+01 -.208E+02 0.530E+02 0.114E+02 0.246E+02 -.676E+01 -.170E+01 -.380E+01 0.353E-03 -.151E-03 -.682E-03 -.462E+02 0.969E+01 -.208E+02 0.530E+02 -.114E+02 0.246E+02 -.676E+01 0.170E+01 -.380E+01 0.353E-03 0.151E-03 -.682E-03 0.462E+02 0.969E+01 0.208E+02 -.530E+02 -.114E+02 -.246E+02 0.676E+01 0.170E+01 0.380E+01 -.353E-03 0.151E-03 0.682E-03 -.594E+02 0.129E-05 0.157E+02 0.665E+02 0.173E-06 -.182E+02 -.707E+01 0.512E-11 0.246E+01 -.676E-03 -.974E-09 -.656E-03 0.594E+02 -.129E-05 -.157E+02 -.665E+02 -.173E-06 0.182E+02 0.707E+01 -.512E-11 -.246E+01 0.676E-03 0.974E-09 0.656E-03 0.135E+02 -.270E-07 -.801E+02 -.140E+02 -.117E-07 0.883E+02 0.441E+00 -.170E-10 -.814E+01 -.132E-03 0.307E-08 -.177E-03 -.135E+02 0.270E-07 0.801E+02 0.140E+02 0.117E-07 -.883E+02 -.441E+00 0.170E-10 0.814E+01 0.132E-03 -.307E-08 0.177E-03 ----------------------------------------------------------------------------------------------- -.198E-09 -.192E-09 -.318E-10 0.510E-12 -.134E-12 -.156E-12 0.160E-13 -.377E-14 -.178E-14 -.117E-10 0.312E-10 0.439E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42615 0.00000 3.85726 0.017387 -0.000000 -0.001387 5.54605 0.00000 5.47158 -0.017387 0.000000 0.001387 2.93718 0.00000 8.85601 -0.004528 0.000000 0.008622 16.03503 0.00000 0.47284 0.004528 -0.000000 -0.008622 23.00403 4.93646 7.77608 0.004762 0.003952 -0.003815 15.86431 4.93646 1.33522 -0.004762 0.003952 0.003815 5.91625 3.09334 1.44399 -0.004762 -0.003952 0.003815 13.05596 3.09334 7.88485 0.004762 -0.003952 -0.003815 9.48610 0.00000 4.66442 -0.000000 -0.000000 0.000000 0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.51207 4.01490 4.71881 -0.000000 -0.000000 0.000000 14.46014 4.01490 4.61004 -0.000000 -0.000000 0.000000 19.70120 4.01677 2.13687 0.001165 0.007937 0.000028 19.16714 4.01677 6.97443 -0.001165 0.007937 -0.000028 9.21907 4.01303 7.08320 -0.001165 -0.007937 -0.000028 9.75314 4.01303 2.24564 0.001165 -0.007937 0.000028 21.33172 5.28022 4.70461 -0.011346 -0.019476 0.015890 17.53661 5.28022 4.40670 0.011346 -0.019476 -0.015890 7.58855 2.74958 4.51547 0.011346 0.019476 -0.015890 11.38366 2.74958 4.81338 -0.011346 0.019476 0.015890 17.04021 2.75007 9.23347 -0.003365 -0.004855 -0.019089 21.82813 2.75007 -0.12216 0.003365 -0.004855 0.019089 11.88006 5.27974 -0.01339 0.003365 0.004855 0.019089 7.09214 5.27974 9.34224 -0.003365 0.004855 -0.019089 3.89259 0.00000 2.55438 0.007458 0.000000 0.010701 15.07961 0.00000 6.77447 -0.007458 -0.000000 -0.010701 2.25624 0.00000 5.78394 0.008953 -0.000000 -0.004795 16.71596 0.00000 3.54491 -0.008953 0.000000 0.004795 23.41684 6.23882 1.01923 -0.012695 0.008162 -0.013052 15.45150 6.23882 8.09207 0.012695 0.008162 0.013052 5.50343 1.79098 8.20084 0.012695 -0.008162 0.013052 13.46877 1.79098 1.12800 -0.012695 -0.008162 -0.013052 20.43884 3.86279 8.55625 -0.000340 0.017716 -0.015450 18.42950 3.86279 0.55505 0.000340 0.017716 0.015450 8.48143 4.16702 0.66382 0.000340 -0.017716 0.015450 10.49077 4.16702 8.66502 -0.000340 -0.017716 -0.015450 20.92133 4.17059 3.81622 0.008883 0.000852 0.002222 17.94701 4.17059 5.29509 -0.008883 0.000852 -0.002222 7.99894 3.85921 5.40386 -0.008883 -0.000852 -0.002222 10.97326 3.85921 3.92499 0.008883 -0.000852 0.002222 20.75250 5.09498 6.04944 0.012513 0.015776 0.001266 18.11584 5.09498 3.06187 -0.012513 0.015776 -0.001266 8.16777 2.93482 3.17064 -0.012513 -0.015776 -0.001266 10.80443 2.93482 6.15821 0.012513 -0.015776 0.001266 20.88546 6.59290 4.11591 0.003584 0.015131 -0.006074 17.98288 6.59290 4.99540 -0.003584 0.015131 0.006074 8.03481 1.43690 5.10417 -0.003584 -0.015131 0.006074 10.93739 1.43690 4.22468 0.003584 -0.015131 -0.006074 20.38607 1.45111 8.85025 -0.007578 -0.032262 -0.012802 18.48227 1.45111 0.26106 0.007578 -0.032262 0.012802 8.53421 6.57870 0.36983 0.007578 0.032262 0.012802 10.43800 6.57870 8.95902 -0.007578 0.032262 -0.012802 21.29194 2.95135 1.25659 0.001446 -0.000388 0.000622 17.57640 2.95135 7.85472 -0.001446 -0.000388 -0.000622 7.62833 5.07845 7.96349 -0.001446 0.000388 -0.000622 11.34387 5.07845 1.36536 0.001446 0.000388 0.000622 22.81931 5.35161 4.80339 -0.015106 0.006919 0.005262 16.04903 5.35161 4.30791 0.015106 0.006919 -0.005262 6.10096 2.67820 4.41668 0.015106 -0.006919 -0.005262 12.87124 2.67820 4.91216 -0.015106 -0.006919 0.005262 3.40244 2.69510 0.11481 -0.019304 0.000871 -0.006093 15.56976 2.69510 9.21404 0.019304 0.000871 0.006093 25.51783 5.33470 9.10527 0.019304 -0.000871 0.006093 13.35051 5.33470 0.00604 -0.019304 -0.000871 -0.006093 0.73134 0.00000 1.94423 -0.011527 -0.000000 -0.013406 18.24087 0.00000 7.38461 0.011527 0.000000 0.013406 10.01470 0.00000 6.62311 -0.004147 -0.000000 -0.014244 8.95751 0.00000 2.70574 0.004147 0.000000 0.014244 3.64654 2.74897 6.11435 0.011136 -0.007174 -0.019471 15.32566 2.74897 3.21450 -0.011136 -0.007174 0.019471 25.27373 5.28083 3.10573 -0.011136 0.007174 0.019471 13.59461 5.28083 6.00558 0.011136 0.007174 -0.019471 20.42439 5.84130 1.48622 -0.008551 0.012366 -0.022078 18.44395 5.84130 7.62509 0.008551 0.012366 0.022078 8.49588 2.18850 7.73386 0.008551 -0.012366 0.022078 10.47632 2.18850 1.59499 -0.008551 -0.012366 -0.022078 19.83190 2.20812 6.18064 0.003958 0.012873 -0.011127 19.03643 2.20812 2.93067 -0.003958 0.012873 0.011127 9.08837 5.82168 3.03944 -0.003958 -0.012873 0.011127 9.88384 5.82168 6.28941 0.003958 -0.012873 -0.011127 3.60343 2.99789 3.18663 -0.004848 0.016535 0.000732 15.36877 2.99789 6.14222 0.004848 0.016535 -0.000732 25.31684 5.03191 6.03345 0.004848 -0.016535 -0.000732 13.55150 5.03191 3.07786 -0.004848 -0.016535 0.000732 12.29399 0.00000 7.88610 -0.004395 0.000000 0.000169 6.67821 0.00000 1.44275 0.004395 -0.000000 -0.000169 1.69667 0.00000 2.13251 0.006011 -0.000000 -0.007948 17.27554 0.00000 7.19633 -0.006011 0.000000 0.007948 0.28768 0.00000 2.80813 -0.009524 0.000000 0.022946 18.68452 0.00000 6.52071 0.009524 -0.000000 -0.022946 10.93272 0.00000 7.01983 -0.004026 -0.000000 -0.007554 8.03949 0.00000 2.30902 0.004026 0.000000 0.007554 9.41953 0.00000 7.39042 -0.005564 0.000000 0.023288 9.55267 0.00000 1.93843 0.005564 -0.000000 -0.023288 4.27421 2.45280 6.84293 -0.009317 -0.001178 0.006049 14.69800 2.45280 2.48591 0.009317 -0.001178 -0.006049 24.64606 5.57700 2.37714 0.009317 0.001178 -0.006049 14.22227 5.57700 6.73416 -0.009317 0.001178 0.006049 3.12209 1.93842 5.88514 -0.002818 0.007300 -0.002977 15.85011 1.93842 3.44371 0.002818 0.007300 0.002977 25.79818 6.09138 3.33494 0.002818 -0.007300 0.002977 13.07016 6.09138 5.77637 -0.002818 -0.007300 -0.002977 21.31683 5.80879 1.06106 0.003451 -0.002619 0.001012 17.55151 5.80879 8.05024 -0.003451 -0.002619 -0.001012 7.60344 2.22101 8.15901 -0.003451 0.002619 -0.001012 11.36876 2.22101 1.16983 0.003451 0.002619 0.001012 20.59814 6.28391 2.35334 0.000175 -0.003777 -0.016830 18.27020 6.28391 6.75797 -0.000175 -0.003777 0.016830 8.32213 1.74590 6.86674 -0.000175 0.003777 0.016830 10.65008 1.74590 2.46211 0.000175 0.003777 -0.016830 20.50125 2.17340 5.47217 -0.018828 0.006961 0.006803 18.36709 2.17340 3.63914 0.018828 0.006961 -0.006803 8.41902 5.85641 3.74791 0.018828 -0.006961 -0.006803 10.55318 5.85641 5.58094 -0.018828 -0.006961 0.006803 20.19241 1.69904 6.94356 0.033899 -0.010739 0.003810 18.67593 1.69904 2.16775 -0.033899 -0.010739 -0.003810 8.72786 6.33077 2.27652 -0.033899 0.010739 -0.003810 10.24434 6.33077 7.05233 0.033899 0.010739 0.003810 3.69906 2.01729 3.10256 -0.001000 -0.026537 0.004196 15.27314 2.01729 6.22629 0.001000 -0.026537 -0.004196 25.22121 6.01251 6.11752 0.001000 0.026537 -0.004196 13.64713 6.01251 2.99379 -0.001000 0.026537 0.004196 22.65623 3.19678 2.49415 0.019326 0.013475 0.009246 16.21211 3.19678 6.61715 -0.019326 0.013475 -0.009246 6.26404 4.83302 6.72592 -0.019326 -0.013475 -0.009246 12.70817 4.83302 2.60292 0.019326 -0.013475 0.009246 13.24097 0.00000 7.58856 0.006669 -0.000000 -0.005245 5.73123 0.00000 1.74028 -0.006669 0.000000 0.005245 12.26857 0.00000 8.86662 0.005226 0.000000 0.001306 6.70363 0.00000 0.46222 -0.005226 -0.000000 -0.001306 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7392335671 eV energy without entropy= -689.7392335671 energy(sigma->0) = -689.73923357 d Force = 0.7304507E-03[ 0.128E-03, 0.133E-02] d Energy = 0.6717569E-03 0.587E-04 d Force = 0.4873247E+00[ 0.490E+00, 0.485E+00] d Ewald =-0.7368287E+00 0.122E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1021598E-02 (-0.6239608E-02) number of electron 560.0000021 magnetization augmentation part 35.0928954 magnetization free energy = -0.677364251352E+03 energy without entropy= -0.677364251352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1238722E-03 (-0.1757840E-03) number of electron 560.0000021 magnetization augmentation part 35.0917369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0927 1.0927 free energy = -0.677364375224E+03 energy without entropy= -0.677364375224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2132302E-04 (-0.6316648E-05) number of electron 560.0000021 magnetization augmentation part 35.0911951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 1.1135 1.7542 free energy = -0.677364353901E+03 energy without entropy= -0.677364353901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.5831003E-05 (-0.2454325E-05) number of electron 560.0000021 magnetization augmentation part 35.0911951 magnetization free energy = -0.677364348070E+03 energy without entropy= -0.677364348070E+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 -35.4953 2 -35.4953 3 -35.1121 4 -35.1121 5 -35.0353 6 -35.0353 7 -35.0353 8 -35.0353 9 -39.1250 10 -39.1752 11 -39.0457 12 -39.0456 13 -39.0271 14 -39.0271 15 -39.0271 16 -39.0271 17 -95.1357 18 -95.1357 19 -95.1357 20 -95.1357 21 -94.8453 22 -94.8453 23 -94.8453 24 -94.8453 25 -93.8638 26 -93.8638 27 -93.3186 28 -93.3186 29 -93.2323 30 -93.2323 31 -93.2323 32 -93.2323 33 -74.4096 34 -74.4096 35 -74.4096 36 -74.4096 37 -74.6310 38 -74.6310 39 -74.6310 40 -74.6310 41 -74.6159 42 -74.6159 43 -74.6159 44 -74.6159 45 -74.8183 46 -74.8183 47 -74.8183 48 -74.8183 49 -74.5755 50 -74.5755 51 -74.5755 52 -74.5755 53 -74.5058 54 -74.5058 55 -74.5058 56 -74.5058 57 -74.7105 58 -74.7105 59 -74.7105 60 -74.7105 61 -74.1772 62 -74.1772 63 -74.1772 64 -74.1772 65 -75.2073 66 -75.2073 67 -74.8752 68 -74.8752 69 -75.0846 70 -75.0846 71 -75.0846 72 -75.0846 73 -74.8303 74 -74.8303 75 -74.8303 76 -74.8303 77 -75.3385 78 -75.3385 79 -75.3385 80 -75.3385 81 -75.1045 82 -75.1045 83 -75.1045 84 -75.1045 85 -75.0716 86 -75.0716 87 -38.7192 88 -38.7192 89 -39.1227 90 -39.1227 91 -38.0177 92 -38.0177 93 -38.9580 94 -38.9580 95 -38.2320 96 -38.2320 97 -38.2320 98 -38.2320 99 -38.5563 100 -38.5563 101 -38.5563 102 -38.5563 103 -38.2330 104 -38.2330 105 -38.2330 106 -38.2330 107 -38.4674 108 -38.4673 109 -38.4674 110 -38.4673 111 -39.0873 112 -39.0873 113 -39.0873 114 -39.0873 115 -38.8084 116 -38.8084 117 -38.8084 118 -38.8084 119 -38.6050 120 -38.6050 121 -38.6050 122 -38.6050 123 -38.4387 124 -38.4387 125 -38.4387 126 -38.4387 127 -38.5772 128 -38.5772 129 -38.7452 130 -38.7452 E-fermi : -0.2418 XC(G=0): -8.5450 alpha+bet : -7.7325 Fermi energy: -0.2417853455 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2126 2.00000 2 -28.2126 2.00000 3 -27.8474 2.00000 4 -27.8474 2.00000 5 -27.7658 2.00000 6 -27.7658 2.00000 7 -27.7595 2.00000 8 -27.7594 2.00000 9 -23.5621 2.00000 10 -23.5534 2.00000 11 -23.4966 2.00000 12 -23.4937 2.00000 13 -23.2520 2.00000 14 -23.2464 2.00000 15 -23.1923 2.00000 16 -23.1878 2.00000 17 -20.1058 2.00000 18 -20.0752 2.00000 19 -20.0478 2.00000 20 -20.0168 2.00000 21 -19.9291 2.00000 22 -19.9086 2.00000 23 -19.8821 2.00000 24 -19.8777 2.00000 25 -19.8526 2.00000 26 -19.8311 2.00000 27 -19.7838 2.00000 28 -19.7819 2.00000 29 -19.6995 2.00000 30 -19.6954 2.00000 31 -19.6766 2.00000 32 -19.6645 2.00000 33 -19.6628 2.00000 34 -19.6428 2.00000 35 -19.6327 2.00000 36 -19.6267 2.00000 37 -19.4156 2.00000 38 -19.3779 2.00000 39 -19.3722 2.00000 40 -19.3597 2.00000 41 -19.3265 2.00000 42 -19.3263 2.00000 43 -19.2980 2.00000 44 -19.2935 2.00000 45 -19.2813 2.00000 46 -19.2745 2.00000 47 -19.2269 2.00000 48 -19.2169 2.00000 49 -19.1924 2.00000 50 -19.1539 2.00000 51 -19.0946 2.00000 52 -19.0715 2.00000 53 -19.0664 2.00000 54 -19.0579 2.00000 55 -19.0116 2.00000 56 -19.0105 2.00000 57 -19.0077 2.00000 58 -18.9960 2.00000 59 -18.9630 2.00000 60 -18.9413 2.00000 61 -18.9060 2.00000 62 -18.8801 2.00000 63 -13.5211 2.00000 64 -13.5198 2.00000 65 -12.9876 2.00000 66 -12.9826 2.00000 67 -12.9018 2.00000 68 -12.8997 2.00000 69 -12.8529 2.00000 70 -12.8501 2.00000 71 -11.7146 2.00000 72 -11.7145 2.00000 73 -11.7137 2.00000 74 -11.7118 2.00000 75 -11.6869 2.00000 76 -11.6867 2.00000 77 -11.3816 2.00000 78 -11.3759 2.00000 79 -11.3549 2.00000 80 -11.3545 2.00000 81 -11.3489 2.00000 82 -11.3475 2.00000 83 -11.3346 2.00000 84 -11.3342 2.00000 85 -11.3081 2.00000 86 -11.3062 2.00000 87 -11.2808 2.00000 88 -11.2766 2.00000 89 -11.2547 2.00000 90 -11.2519 2.00000 91 -11.2510 2.00000 92 -11.2494 2.00000 93 -11.2400 2.00000 94 -11.2379 2.00000 95 -9.6035 2.00000 96 -9.4354 2.00000 97 -9.3976 2.00000 98 -9.2320 2.00000 99 -9.2318 2.00000 100 -8.9961 2.00000 101 -8.9859 2.00000 102 -8.8374 2.00000 103 -8.1539 2.00000 104 -8.0174 2.00000 105 -7.9476 2.00000 106 -7.8634 2.00000 107 -7.8591 2.00000 108 -7.8316 2.00000 109 -7.7800 2.00000 110 -7.7540 2.00000 111 -7.7314 2.00000 112 -7.6502 2.00000 113 -7.6268 2.00000 114 -7.5994 2.00000 115 -7.5907 2.00000 116 -7.5797 2.00000 117 -7.5291 2.00000 118 -7.4899 2.00000 119 -7.4599 2.00000 120 -7.4471 2.00000 121 -7.3972 2.00000 122 -7.3173 2.00000 123 -7.3106 2.00000 124 -7.2094 2.00000 125 -7.1327 2.00000 126 -7.1252 2.00000 127 -7.0978 2.00000 128 -7.0085 2.00000 129 -6.9206 2.00000 130 -6.8738 2.00000 131 -6.7775 2.00000 132 -6.7703 2.00000 133 -6.7477 2.00000 134 -6.7231 2.00000 135 -6.6780 2.00000 136 -6.6423 2.00000 137 -6.5169 2.00000 138 -6.5149 2.00000 139 -6.5132 2.00000 140 -6.3882 2.00000 141 -6.3674 2.00000 142 -6.3620 2.00000 143 -6.2411 2.00000 144 -6.2324 2.00000 145 -6.0834 2.00000 146 -6.0801 2.00000 147 -5.8951 2.00000 148 -5.8554 2.00000 149 -5.4936 2.00000 150 -5.4590 2.00000 151 -5.3247 2.00000 152 -5.3039 2.00000 153 -5.0910 2.00000 154 -5.0437 2.00000 155 -5.0272 2.00000 156 -4.9774 2.00000 157 -4.9706 2.00000 158 -4.8132 2.00000 159 -4.7209 2.00000 160 -4.7025 2.00000 161 -4.6963 2.00000 162 -4.5935 2.00000 163 -4.5811 2.00000 164 -4.5399 2.00000 165 -4.4777 2.00000 166 -4.4482 2.00000 167 -4.2908 2.00000 168 -4.2772 2.00000 169 -3.9429 2.00000 170 -3.8545 2.00000 171 -3.8305 2.00000 172 -3.7967 2.00000 173 -3.7595 2.00000 174 -3.7311 2.00000 175 -3.6575 2.00000 176 -3.6200 2.00000 177 -3.6161 2.00000 178 -3.5781 2.00000 179 -3.5410 2.00000 180 -3.4910 2.00000 181 -3.4042 2.00000 182 -3.3929 2.00000 183 -3.3887 2.00000 184 -3.3770 2.00000 185 -3.3352 2.00000 186 -3.3194 2.00000 187 -3.2967 2.00000 188 -3.2646 2.00000 189 -3.2581 2.00000 190 -3.2367 2.00000 191 -3.1798 2.00000 192 -3.1319 2.00000 193 -3.1146 2.00000 194 -3.0927 2.00000 195 -3.0520 2.00000 196 -2.9852 2.00000 197 -2.9706 2.00000 198 -2.9615 2.00000 199 -2.9439 2.00000 200 -2.8895 2.00000 201 -2.8715 2.00000 202 -2.8096 2.00000 203 -2.7315 2.00000 204 -2.7289 2.00000 205 -2.7159 2.00000 206 -2.6851 2.00000 207 -2.6697 2.00000 208 -2.6544 2.00000 209 -2.5451 2.00000 210 -2.5268 2.00000 211 -2.4364 2.00000 212 -2.4015 2.00000 213 -2.4003 2.00000 214 -2.3914 2.00000 215 -2.3421 2.00000 216 -2.3280 2.00000 217 -2.3134 2.00000 218 -2.2467 2.00000 219 -2.2253 2.00000 220 -2.1577 2.00000 221 -2.0793 2.00000 222 -2.0666 2.00000 223 -2.0613 2.00000 224 -1.9220 2.00000 225 -1.9219 2.00000 226 -1.9079 2.00000 227 -1.8918 2.00000 228 -1.8728 2.00000 229 -1.6858 2.00000 230 -1.6836 2.00000 231 -1.6792 2.00000 232 -1.6624 2.00000 233 -1.6271 2.00000 234 -1.6186 2.00000 235 -1.5674 2.00000 236 -1.5274 2.00000 237 -1.4343 2.00000 238 -1.4213 2.00000 239 -1.4116 2.00000 240 -1.3568 2.00000 241 -1.3247 2.00000 242 -1.3152 2.00000 243 -1.3089 2.00000 244 -1.3060 2.00000 245 -1.2686 2.00000 246 -1.2243 2.00000 247 -1.2177 2.00000 248 -1.1987 2.00000 249 -1.1947 2.00000 250 -1.1775 2.00000 251 -1.1422 2.00000 252 -1.1080 2.00000 253 -1.1010 2.00000 254 -1.0825 2.00000 255 -1.0772 2.00000 256 -1.0605 2.00000 257 -1.0420 2.00000 258 -1.0293 2.00000 259 -1.0115 2.00000 260 -1.0056 2.00000 261 -0.9890 2.00000 262 -0.9852 2.00000 263 -0.9841 2.00000 264 -0.9821 2.00000 265 -0.9663 2.00000 266 -0.9520 2.00000 267 -0.8982 2.00000 268 -0.8944 2.00000 269 -0.8679 2.00000 270 -0.8496 2.00000 271 -0.8091 2.00000 272 -0.8084 2.00000 273 -0.8021 2.00000 274 -0.7690 2.00000 275 -0.7014 2.00000 276 -0.6975 2.00000 277 -0.6959 2.00000 278 -0.6936 2.00000 279 -0.5020 2.00000 280 -0.4911 2.00000 281 4.4675 0.00000 282 5.5967 0.00000 283 5.7855 0.00000 284 6.0940 0.00000 285 6.2007 0.00000 286 6.3745 0.00000 287 6.4273 0.00000 288 6.4995 0.00000 289 6.6391 0.00000 290 6.7256 0.00000 291 6.8432 0.00000 292 6.9279 0.00000 293 6.9919 0.00000 294 7.0194 0.00000 295 7.1538 0.00000 296 7.1867 0.00000 297 7.1913 0.00000 298 7.2624 0.00000 299 7.4091 0.00000 300 7.4877 0.00000 301 7.4912 0.00000 302 7.5023 0.00000 303 7.5850 0.00000 304 7.5892 0.00000 305 7.6012 0.00000 306 7.6253 0.00000 307 7.6302 0.00000 308 7.7309 0.00000 309 7.7744 0.00000 310 7.7901 0.00000 311 7.8237 0.00000 312 7.8335 0.00000 313 7.8581 0.00000 314 7.9471 0.00000 315 7.9483 0.00000 316 7.9499 0.00000 317 8.0009 0.00000 318 8.0047 0.00000 319 8.0326 0.00000 320 8.0716 0.00000 321 8.0761 0.00000 322 8.1224 0.00000 323 8.1499 0.00000 324 8.2237 0.00000 325 8.2615 0.00000 326 8.2649 0.00000 327 8.2785 0.00000 328 8.2939 0.00000 329 8.3704 0.00000 330 8.4127 0.00000 331 8.4613 0.00000 332 8.4954 0.00000 333 8.5043 0.00000 334 8.5247 0.00000 335 8.5259 0.00000 336 8.5736 0.00000 337 8.6044 0.00000 338 8.6095 0.00000 339 8.7078 0.00000 340 8.7296 0.00000 341 8.7420 0.00000 342 8.7589 0.00000 343 8.7769 0.00000 344 8.8023 0.00000 345 8.8176 0.00000 346 8.8649 0.00000 347 8.9044 0.00000 348 8.9490 0.00000 349 8.9534 0.00000 350 9.0444 0.00000 351 9.0448 0.00000 352 9.0471 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2126 2.00000 2 -28.2126 2.00000 3 -27.8474 2.00000 4 -27.8474 2.00000 5 -27.7658 2.00000 6 -27.7658 2.00000 7 -27.7595 2.00000 8 -27.7595 2.00000 9 -23.5614 2.00000 10 -23.5542 2.00000 11 -23.4974 2.00000 12 -23.4929 2.00000 13 -23.2524 2.00000 14 -23.2460 2.00000 15 -23.1919 2.00000 16 -23.1883 2.00000 17 -20.1056 2.00000 18 -20.0748 2.00000 19 -20.0481 2.00000 20 -20.0177 2.00000 21 -19.9276 2.00000 22 -19.9076 2.00000 23 -19.8814 2.00000 24 -19.8796 2.00000 25 -19.8531 2.00000 26 -19.8312 2.00000 27 -19.7838 2.00000 28 -19.7829 2.00000 29 -19.6977 2.00000 30 -19.6968 2.00000 31 -19.6802 2.00000 32 -19.6639 2.00000 33 -19.6588 2.00000 34 -19.6407 2.00000 35 -19.6371 2.00000 36 -19.6251 2.00000 37 -19.4130 2.00000 38 -19.3801 2.00000 39 -19.3723 2.00000 40 -19.3612 2.00000 41 -19.3312 2.00000 42 -19.3222 2.00000 43 -19.2968 2.00000 44 -19.2950 2.00000 45 -19.2809 2.00000 46 -19.2720 2.00000 47 -19.2338 2.00000 48 -19.2130 2.00000 49 -19.1855 2.00000 50 -19.1591 2.00000 51 -19.0936 2.00000 52 -19.0718 2.00000 53 -19.0662 2.00000 54 -19.0588 2.00000 55 -19.0122 2.00000 56 -19.0100 2.00000 57 -19.0079 2.00000 58 -18.9953 2.00000 59 -18.9631 2.00000 60 -18.9411 2.00000 61 -18.9059 2.00000 62 -18.8803 2.00000 63 -13.5205 2.00000 64 -13.5204 2.00000 65 -12.9854 2.00000 66 -12.9849 2.00000 67 -12.9010 2.00000 68 -12.9006 2.00000 69 -12.8515 2.00000 70 -12.8511 2.00000 71 -11.7148 2.00000 72 -11.7144 2.00000 73 -11.7131 2.00000 74 -11.7124 2.00000 75 -11.6869 2.00000 76 -11.6868 2.00000 77 -11.3793 2.00000 78 -11.3791 2.00000 79 -11.3558 2.00000 80 -11.3557 2.00000 81 -11.3456 2.00000 82 -11.3454 2.00000 83 -11.3363 2.00000 84 -11.3358 2.00000 85 -11.3069 2.00000 86 -11.3069 2.00000 87 -11.2786 2.00000 88 -11.2786 2.00000 89 -11.2535 2.00000 90 -11.2531 2.00000 91 -11.2507 2.00000 92 -11.2505 2.00000 93 -11.2388 2.00000 94 -11.2388 2.00000 95 -9.5925 2.00000 96 -9.4637 2.00000 97 -9.3832 2.00000 98 -9.2653 2.00000 99 -9.1711 2.00000 100 -9.0478 2.00000 101 -8.9561 2.00000 102 -8.8421 2.00000 103 -8.1446 2.00000 104 -8.0193 2.00000 105 -7.9777 2.00000 106 -7.8590 2.00000 107 -7.8440 2.00000 108 -7.8277 2.00000 109 -7.7710 2.00000 110 -7.7709 2.00000 111 -7.6956 2.00000 112 -7.6923 2.00000 113 -7.6120 2.00000 114 -7.5989 2.00000 115 -7.5706 2.00000 116 -7.5608 2.00000 117 -7.5290 2.00000 118 -7.5246 2.00000 119 -7.4542 2.00000 120 -7.4448 2.00000 121 -7.3852 2.00000 122 -7.3285 2.00000 123 -7.2802 2.00000 124 -7.2251 2.00000 125 -7.1478 2.00000 126 -7.1275 2.00000 127 -7.1015 2.00000 128 -7.0898 2.00000 129 -6.8584 2.00000 130 -6.8452 2.00000 131 -6.8102 2.00000 132 -6.7720 2.00000 133 -6.7370 2.00000 134 -6.6858 2.00000 135 -6.6791 2.00000 136 -6.6395 2.00000 137 -6.5627 2.00000 138 -6.5211 2.00000 139 -6.4949 2.00000 140 -6.3854 2.00000 141 -6.3737 2.00000 142 -6.3610 2.00000 143 -6.2366 2.00000 144 -6.2344 2.00000 145 -6.0896 2.00000 146 -6.0717 2.00000 147 -5.8871 2.00000 148 -5.8639 2.00000 149 -5.4828 2.00000 150 -5.4656 2.00000 151 -5.3451 2.00000 152 -5.3004 2.00000 153 -5.0697 2.00000 154 -5.0528 2.00000 155 -5.0300 2.00000 156 -4.9856 2.00000 157 -4.9022 2.00000 158 -4.8691 2.00000 159 -4.7234 2.00000 160 -4.7192 2.00000 161 -4.6334 2.00000 162 -4.6136 2.00000 163 -4.5717 2.00000 164 -4.5559 2.00000 165 -4.4756 2.00000 166 -4.4682 2.00000 167 -4.2988 2.00000 168 -4.2731 2.00000 169 -3.9529 2.00000 170 -3.8689 2.00000 171 -3.8094 2.00000 172 -3.7940 2.00000 173 -3.7546 2.00000 174 -3.7284 2.00000 175 -3.6757 2.00000 176 -3.6589 2.00000 177 -3.5804 2.00000 178 -3.5731 2.00000 179 -3.5435 2.00000 180 -3.5126 2.00000 181 -3.3983 2.00000 182 -3.3954 2.00000 183 -3.3735 2.00000 184 -3.3625 2.00000 185 -3.3169 2.00000 186 -3.3155 2.00000 187 -3.2997 2.00000 188 -3.2885 2.00000 189 -3.2513 2.00000 190 -3.2338 2.00000 191 -3.1881 2.00000 192 -3.1138 2.00000 193 -3.1073 2.00000 194 -3.0790 2.00000 195 -3.0552 2.00000 196 -3.0206 2.00000 197 -3.0124 2.00000 198 -2.9653 2.00000 199 -2.9238 2.00000 200 -2.8662 2.00000 201 -2.8406 2.00000 202 -2.8272 2.00000 203 -2.7228 2.00000 204 -2.7218 2.00000 205 -2.7030 2.00000 206 -2.6905 2.00000 207 -2.6745 2.00000 208 -2.6593 2.00000 209 -2.5542 2.00000 210 -2.5206 2.00000 211 -2.4270 2.00000 212 -2.4244 2.00000 213 -2.3755 2.00000 214 -2.3720 2.00000 215 -2.3387 2.00000 216 -2.3292 2.00000 217 -2.3269 2.00000 218 -2.2800 2.00000 219 -2.2367 2.00000 220 -2.1361 2.00000 221 -2.0822 2.00000 222 -2.0685 2.00000 223 -2.0507 2.00000 224 -1.9321 2.00000 225 -1.9266 2.00000 226 -1.9023 2.00000 227 -1.8940 2.00000 228 -1.8815 2.00000 229 -1.6827 2.00000 230 -1.6797 2.00000 231 -1.6684 2.00000 232 -1.6520 2.00000 233 -1.6451 2.00000 234 -1.5972 2.00000 235 -1.5510 2.00000 236 -1.5482 2.00000 237 -1.4442 2.00000 238 -1.4306 2.00000 239 -1.4064 2.00000 240 -1.3469 2.00000 241 -1.3468 2.00000 242 -1.3215 2.00000 243 -1.2930 2.00000 244 -1.2898 2.00000 245 -1.2596 2.00000 246 -1.2387 2.00000 247 -1.2228 2.00000 248 -1.2218 2.00000 249 -1.1861 2.00000 250 -1.1563 2.00000 251 -1.1493 2.00000 252 -1.1124 2.00000 253 -1.1090 2.00000 254 -1.1059 2.00000 255 -1.0688 2.00000 256 -1.0667 2.00000 257 -1.0585 2.00000 258 -1.0203 2.00000 259 -1.0103 2.00000 260 -0.9986 2.00000 261 -0.9913 2.00000 262 -0.9761 2.00000 263 -0.9676 2.00000 264 -0.9654 2.00000 265 -0.9420 2.00000 266 -0.9281 2.00000 267 -0.9178 2.00000 268 -0.9012 2.00000 269 -0.8807 2.00000 270 -0.8595 2.00000 271 -0.8409 2.00000 272 -0.8088 2.00000 273 -0.8063 2.00000 274 -0.7640 2.00000 275 -0.7142 2.00000 276 -0.7065 2.00000 277 -0.6968 2.00000 278 -0.6471 2.00000 279 -0.5107 2.00000 280 -0.4998 2.00000 281 4.8154 0.00000 282 4.9819 0.00000 283 5.8981 0.00000 284 5.9689 0.00000 285 6.2364 0.00000 286 6.4137 0.00000 287 6.4459 0.00000 288 6.5569 0.00000 289 6.6943 0.00000 290 6.8093 0.00000 291 6.9306 0.00000 292 7.0155 0.00000 293 7.0685 0.00000 294 7.0852 0.00000 295 7.1031 0.00000 296 7.2244 0.00000 297 7.2317 0.00000 298 7.3467 0.00000 299 7.3532 0.00000 300 7.3697 0.00000 301 7.4366 0.00000 302 7.4506 0.00000 303 7.5443 0.00000 304 7.6024 0.00000 305 7.6164 0.00000 306 7.6492 0.00000 307 7.6898 0.00000 308 7.7054 0.00000 309 7.7166 0.00000 310 7.7724 0.00000 311 7.7892 0.00000 312 7.8134 0.00000 313 7.8415 0.00000 314 7.8650 0.00000 315 7.8908 0.00000 316 7.9415 0.00000 317 7.9641 0.00000 318 8.0106 0.00000 319 8.0418 0.00000 320 8.0649 0.00000 321 8.1066 0.00000 322 8.1478 0.00000 323 8.1604 0.00000 324 8.2077 0.00000 325 8.2669 0.00000 326 8.2731 0.00000 327 8.2952 0.00000 328 8.3131 0.00000 329 8.3625 0.00000 330 8.3720 0.00000 331 8.3924 0.00000 332 8.4494 0.00000 333 8.4799 0.00000 334 8.5196 0.00000 335 8.5549 0.00000 336 8.6029 0.00000 337 8.6082 0.00000 338 8.6504 0.00000 339 8.6760 0.00000 340 8.7456 0.00000 341 8.7578 0.00000 342 8.7611 0.00000 343 8.7806 0.00000 344 8.8066 0.00000 345 8.8261 0.00000 346 8.8561 0.00000 347 8.9339 0.00000 348 8.9685 0.00000 349 8.9762 0.00000 350 9.0050 0.00000 351 9.0222 0.00000 352 9.0599 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2126 2.00000 2 -28.2126 2.00000 3 -27.8474 2.00000 4 -27.8474 2.00000 5 -27.7658 2.00000 6 -27.7658 2.00000 7 -27.7595 2.00000 8 -27.7594 2.00000 9 -23.5607 2.00000 10 -23.5549 2.00000 11 -23.4982 2.00000 12 -23.4921 2.00000 13 -23.2528 2.00000 14 -23.2455 2.00000 15 -23.1914 2.00000 16 -23.1887 2.00000 17 -20.1059 2.00000 18 -20.0750 2.00000 19 -20.0476 2.00000 20 -20.0171 2.00000 21 -19.9262 2.00000 22 -19.9083 2.00000 23 -19.8818 2.00000 24 -19.8802 2.00000 25 -19.8539 2.00000 26 -19.8303 2.00000 27 -19.7859 2.00000 28 -19.7819 2.00000 29 -19.6982 2.00000 30 -19.6955 2.00000 31 -19.6831 2.00000 32 -19.6626 2.00000 33 -19.6547 2.00000 34 -19.6436 2.00000 35 -19.6382 2.00000 36 -19.6235 2.00000 37 -19.4101 2.00000 38 -19.3819 2.00000 39 -19.3725 2.00000 40 -19.3624 2.00000 41 -19.3362 2.00000 42 -19.3183 2.00000 43 -19.2988 2.00000 44 -19.2918 2.00000 45 -19.2810 2.00000 46 -19.2704 2.00000 47 -19.2403 2.00000 48 -19.2058 2.00000 49 -19.1812 2.00000 50 -19.1651 2.00000 51 -19.0944 2.00000 52 -19.0715 2.00000 53 -19.0661 2.00000 54 -19.0586 2.00000 55 -19.0128 2.00000 56 -19.0098 2.00000 57 -19.0081 2.00000 58 -18.9944 2.00000 59 -18.9633 2.00000 60 -18.9409 2.00000 61 -18.9059 2.00000 62 -18.8806 2.00000 63 -13.5211 2.00000 64 -13.5198 2.00000 65 -12.9872 2.00000 66 -12.9831 2.00000 67 -12.9013 2.00000 68 -12.8999 2.00000 69 -12.8532 2.00000 70 -12.8496 2.00000 71 -11.7150 2.00000 72 -11.7143 2.00000 73 -11.7130 2.00000 74 -11.7125 2.00000 75 -11.6870 2.00000 76 -11.6867 2.00000 77 -11.3813 2.00000 78 -11.3762 2.00000 79 -11.3553 2.00000 80 -11.3542 2.00000 81 -11.3495 2.00000 82 -11.3470 2.00000 83 -11.3351 2.00000 84 -11.3341 2.00000 85 -11.3078 2.00000 86 -11.3070 2.00000 87 -11.2810 2.00000 88 -11.2763 2.00000 89 -11.2551 2.00000 90 -11.2518 2.00000 91 -11.2513 2.00000 92 -11.2490 2.00000 93 -11.2401 2.00000 94 -11.2379 2.00000 95 -9.6033 2.00000 96 -9.4297 2.00000 97 -9.3890 2.00000 98 -9.2466 2.00000 99 -9.2068 2.00000 100 -9.0312 2.00000 101 -9.0180 2.00000 102 -8.7914 2.00000 103 -8.1462 2.00000 104 -8.0251 2.00000 105 -7.9629 2.00000 106 -7.8792 2.00000 107 -7.8527 2.00000 108 -7.8259 2.00000 109 -7.7757 2.00000 110 -7.7506 2.00000 111 -7.7488 2.00000 112 -7.6162 2.00000 113 -7.6070 2.00000 114 -7.6064 2.00000 115 -7.5856 2.00000 116 -7.5721 2.00000 117 -7.5196 2.00000 118 -7.5033 2.00000 119 -7.4572 2.00000 120 -7.4307 2.00000 121 -7.3810 2.00000 122 -7.3572 2.00000 123 -7.3250 2.00000 124 -7.2311 2.00000 125 -7.1236 2.00000 126 -7.1154 2.00000 127 -7.1033 2.00000 128 -7.0326 2.00000 129 -6.9517 2.00000 130 -6.8819 2.00000 131 -6.7497 2.00000 132 -6.7436 2.00000 133 -6.7396 2.00000 134 -6.6912 2.00000 135 -6.6598 2.00000 136 -6.6523 2.00000 137 -6.5707 2.00000 138 -6.5263 2.00000 139 -6.5036 2.00000 140 -6.3795 2.00000 141 -6.3728 2.00000 142 -6.3539 2.00000 143 -6.2454 2.00000 144 -6.2288 2.00000 145 -6.0988 2.00000 146 -6.0604 2.00000 147 -5.8793 2.00000 148 -5.8726 2.00000 149 -5.5138 2.00000 150 -5.4154 2.00000 151 -5.3662 2.00000 152 -5.2972 2.00000 153 -5.0874 2.00000 154 -5.0648 2.00000 155 -4.9934 2.00000 156 -4.9856 2.00000 157 -4.9247 2.00000 158 -4.8237 2.00000 159 -4.7653 2.00000 160 -4.7109 2.00000 161 -4.6400 2.00000 162 -4.6077 2.00000 163 -4.5945 2.00000 164 -4.5133 2.00000 165 -4.4878 2.00000 166 -4.4763 2.00000 167 -4.3033 2.00000 168 -4.2703 2.00000 169 -3.9679 2.00000 170 -3.8458 2.00000 171 -3.8314 2.00000 172 -3.7897 2.00000 173 -3.7532 2.00000 174 -3.7475 2.00000 175 -3.6516 2.00000 176 -3.6279 2.00000 177 -3.6124 2.00000 178 -3.5563 2.00000 179 -3.5350 2.00000 180 -3.5291 2.00000 181 -3.4300 2.00000 182 -3.3966 2.00000 183 -3.3712 2.00000 184 -3.3616 2.00000 185 -3.3278 2.00000 186 -3.3064 2.00000 187 -3.2906 2.00000 188 -3.2808 2.00000 189 -3.2418 2.00000 190 -3.2282 2.00000 191 -3.1900 2.00000 192 -3.1451 2.00000 193 -3.1183 2.00000 194 -3.0681 2.00000 195 -3.0431 2.00000 196 -3.0102 2.00000 197 -2.9933 2.00000 198 -2.9465 2.00000 199 -2.9317 2.00000 200 -2.8603 2.00000 201 -2.8552 2.00000 202 -2.8046 2.00000 203 -2.7323 2.00000 204 -2.7237 2.00000 205 -2.7194 2.00000 206 -2.6891 2.00000 207 -2.6820 2.00000 208 -2.6441 2.00000 209 -2.5655 2.00000 210 -2.5139 2.00000 211 -2.4507 2.00000 212 -2.4125 2.00000 213 -2.3688 2.00000 214 -2.3610 2.00000 215 -2.3457 2.00000 216 -2.3428 2.00000 217 -2.3291 2.00000 218 -2.2317 2.00000 219 -2.2172 2.00000 220 -2.1738 2.00000 221 -2.0791 2.00000 222 -2.0643 2.00000 223 -2.0596 2.00000 224 -1.9398 2.00000 225 -1.9323 2.00000 226 -1.9180 2.00000 227 -1.8965 2.00000 228 -1.8736 2.00000 229 -1.6828 2.00000 230 -1.6711 2.00000 231 -1.6705 2.00000 232 -1.6560 2.00000 233 -1.6451 2.00000 234 -1.5962 2.00000 235 -1.5460 2.00000 236 -1.5448 2.00000 237 -1.4475 2.00000 238 -1.4252 2.00000 239 -1.4125 2.00000 240 -1.3744 2.00000 241 -1.3519 2.00000 242 -1.3042 2.00000 243 -1.2987 2.00000 244 -1.2982 2.00000 245 -1.2640 2.00000 246 -1.2436 2.00000 247 -1.2022 2.00000 248 -1.1978 2.00000 249 -1.1972 2.00000 250 -1.1597 2.00000 251 -1.1462 2.00000 252 -1.1233 2.00000 253 -1.1126 2.00000 254 -1.0965 2.00000 255 -1.0694 2.00000 256 -1.0454 2.00000 257 -1.0443 2.00000 258 -1.0344 2.00000 259 -1.0158 2.00000 260 -1.0134 2.00000 261 -1.0079 2.00000 262 -0.9966 2.00000 263 -0.9542 2.00000 264 -0.9498 2.00000 265 -0.9416 2.00000 266 -0.9261 2.00000 267 -0.9260 2.00000 268 -0.8820 2.00000 269 -0.8656 2.00000 270 -0.8511 2.00000 271 -0.8476 2.00000 272 -0.8317 2.00000 273 -0.8079 2.00000 274 -0.7642 2.00000 275 -0.7194 2.00000 276 -0.7040 2.00000 277 -0.6961 2.00000 278 -0.6543 2.00000 279 -0.5077 2.00000 280 -0.4927 2.00000 281 5.0026 0.00000 282 5.1816 0.00000 283 5.2546 0.00000 284 5.7814 0.00000 285 6.3522 0.00000 286 6.4337 0.00000 287 6.6481 0.00000 288 6.7128 0.00000 289 6.7862 0.00000 290 6.8843 0.00000 291 6.9103 0.00000 292 6.9505 0.00000 293 7.0609 0.00000 294 7.1639 0.00000 295 7.1792 0.00000 296 7.1911 0.00000 297 7.2157 0.00000 298 7.2800 0.00000 299 7.2939 0.00000 300 7.3535 0.00000 301 7.4157 0.00000 302 7.5398 0.00000 303 7.5666 0.00000 304 7.5886 0.00000 305 7.6510 0.00000 306 7.6721 0.00000 307 7.6806 0.00000 308 7.7210 0.00000 309 7.7231 0.00000 310 7.7350 0.00000 311 7.8152 0.00000 312 7.8231 0.00000 313 7.8271 0.00000 314 7.8646 0.00000 315 7.8749 0.00000 316 7.9205 0.00000 317 7.9492 0.00000 318 7.9507 0.00000 319 7.9686 0.00000 320 8.0629 0.00000 321 8.0664 0.00000 322 8.0967 0.00000 323 8.2085 0.00000 324 8.2440 0.00000 325 8.2544 0.00000 326 8.2651 0.00000 327 8.2941 0.00000 328 8.3014 0.00000 329 8.4028 0.00000 330 8.4300 0.00000 331 8.4335 0.00000 332 8.4961 0.00000 333 8.5285 0.00000 334 8.5459 0.00000 335 8.5480 0.00000 336 8.5511 0.00000 337 8.5984 0.00000 338 8.5992 0.00000 339 8.6598 0.00000 340 8.6609 0.00000 341 8.7045 0.00000 342 8.7112 0.00000 343 8.7377 0.00000 344 8.8399 0.00000 345 8.8521 0.00000 346 8.8538 0.00000 347 8.8614 0.00000 348 8.8912 0.00000 349 8.9318 0.00000 350 9.0183 0.00000 351 9.0222 0.00000 352 9.0318 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2126 2.00000 2 -28.2126 2.00000 3 -27.8474 2.00000 4 -27.8474 2.00000 5 -27.7658 2.00000 6 -27.7658 2.00000 7 -27.7595 2.00000 8 -27.7594 2.00000 9 -23.5619 2.00000 10 -23.5532 2.00000 11 -23.4965 2.00000 12 -23.4936 2.00000 13 -23.2523 2.00000 14 -23.2467 2.00000 15 -23.1925 2.00000 16 -23.1880 2.00000 17 -20.1113 2.00000 18 -20.0712 2.00000 19 -20.0608 2.00000 20 -20.0039 2.00000 21 -19.9253 2.00000 22 -19.9136 2.00000 23 -19.8781 2.00000 24 -19.8763 2.00000 25 -19.8448 2.00000 26 -19.8385 2.00000 27 -19.7839 2.00000 28 -19.7804 2.00000 29 -19.6987 2.00000 30 -19.6951 2.00000 31 -19.6824 2.00000 32 -19.6736 2.00000 33 -19.6608 2.00000 34 -19.6425 2.00000 35 -19.6365 2.00000 36 -19.6143 2.00000 37 -19.4107 2.00000 38 -19.3769 2.00000 39 -19.3739 2.00000 40 -19.3589 2.00000 41 -19.3269 2.00000 42 -19.3265 2.00000 43 -19.2984 2.00000 44 -19.2946 2.00000 45 -19.2804 2.00000 46 -19.2680 2.00000 47 -19.2276 2.00000 48 -19.2139 2.00000 49 -19.1965 2.00000 50 -19.1575 2.00000 51 -19.0929 2.00000 52 -19.0743 2.00000 53 -19.0678 2.00000 54 -19.0589 2.00000 55 -19.0116 2.00000 56 -19.0114 2.00000 57 -19.0111 2.00000 58 -18.9959 2.00000 59 -18.9624 2.00000 60 -18.9406 2.00000 61 -18.9060 2.00000 62 -18.8804 2.00000 63 -13.5232 2.00000 64 -13.5227 2.00000 65 -12.9893 2.00000 66 -12.9844 2.00000 67 -12.8935 2.00000 68 -12.8927 2.00000 69 -12.8534 2.00000 70 -12.8490 2.00000 71 -11.7156 2.00000 72 -11.7150 2.00000 73 -11.7138 2.00000 74 -11.7122 2.00000 75 -11.6892 2.00000 76 -11.6886 2.00000 77 -11.3820 2.00000 78 -11.3765 2.00000 79 -11.3553 2.00000 80 -11.3550 2.00000 81 -11.3495 2.00000 82 -11.3475 2.00000 83 -11.3353 2.00000 84 -11.3352 2.00000 85 -11.3080 2.00000 86 -11.3061 2.00000 87 -11.2810 2.00000 88 -11.2765 2.00000 89 -11.2539 2.00000 90 -11.2522 2.00000 91 -11.2519 2.00000 92 -11.2495 2.00000 93 -11.2403 2.00000 94 -11.2377 2.00000 95 -9.5606 2.00000 96 -9.3759 2.00000 97 -9.3532 2.00000 98 -9.2677 2.00000 99 -9.1826 2.00000 100 -9.0691 2.00000 101 -9.0520 2.00000 102 -8.8945 2.00000 103 -8.1124 2.00000 104 -8.0768 2.00000 105 -8.0198 2.00000 106 -7.8617 2.00000 107 -7.8500 2.00000 108 -7.8251 2.00000 109 -7.7828 2.00000 110 -7.7498 2.00000 111 -7.7197 2.00000 112 -7.6526 2.00000 113 -7.6388 2.00000 114 -7.5959 2.00000 115 -7.5803 2.00000 116 -7.5489 2.00000 117 -7.5402 2.00000 118 -7.4887 2.00000 119 -7.4411 2.00000 120 -7.4336 2.00000 121 -7.4198 2.00000 122 -7.3146 2.00000 123 -7.2951 2.00000 124 -7.2227 2.00000 125 -7.1968 2.00000 126 -7.1057 2.00000 127 -7.0318 2.00000 128 -7.0118 2.00000 129 -6.8663 2.00000 130 -6.8562 2.00000 131 -6.8147 2.00000 132 -6.7739 2.00000 133 -6.7113 2.00000 134 -6.7013 2.00000 135 -6.6815 2.00000 136 -6.6457 2.00000 137 -6.5328 2.00000 138 -6.4912 2.00000 139 -6.4585 2.00000 140 -6.4259 2.00000 141 -6.4115 2.00000 142 -6.3021 2.00000 143 -6.2939 2.00000 144 -6.2691 2.00000 145 -6.0865 2.00000 146 -6.0730 2.00000 147 -5.8901 2.00000 148 -5.8518 2.00000 149 -5.5013 2.00000 150 -5.4336 2.00000 151 -5.3046 2.00000 152 -5.2845 2.00000 153 -5.1213 2.00000 154 -5.0493 2.00000 155 -5.0036 2.00000 156 -4.9887 2.00000 157 -4.9562 2.00000 158 -4.8083 2.00000 159 -4.7257 2.00000 160 -4.7007 2.00000 161 -4.6789 2.00000 162 -4.6495 2.00000 163 -4.6025 2.00000 164 -4.5069 2.00000 165 -4.4563 2.00000 166 -4.4207 2.00000 167 -4.3804 2.00000 168 -4.3521 2.00000 169 -3.9271 2.00000 170 -3.9123 2.00000 171 -3.8646 2.00000 172 -3.7642 2.00000 173 -3.7290 2.00000 174 -3.7057 2.00000 175 -3.6261 2.00000 176 -3.6043 2.00000 177 -3.5369 2.00000 178 -3.4727 2.00000 179 -3.4685 2.00000 180 -3.4509 2.00000 181 -3.4405 2.00000 182 -3.3792 2.00000 183 -3.3473 2.00000 184 -3.3420 2.00000 185 -3.3142 2.00000 186 -3.3128 2.00000 187 -3.2795 2.00000 188 -3.2624 2.00000 189 -3.2559 2.00000 190 -3.2197 2.00000 191 -3.2027 2.00000 192 -3.1816 2.00000 193 -3.1528 2.00000 194 -3.0952 2.00000 195 -3.0806 2.00000 196 -3.0443 2.00000 197 -3.0155 2.00000 198 -3.0069 2.00000 199 -2.9427 2.00000 200 -2.9143 2.00000 201 -2.8756 2.00000 202 -2.7981 2.00000 203 -2.7809 2.00000 204 -2.7678 2.00000 205 -2.7554 2.00000 206 -2.7493 2.00000 207 -2.6817 2.00000 208 -2.6673 2.00000 209 -2.5411 2.00000 210 -2.5271 2.00000 211 -2.4443 2.00000 212 -2.4047 2.00000 213 -2.3825 2.00000 214 -2.3736 2.00000 215 -2.3369 2.00000 216 -2.3304 2.00000 217 -2.2876 2.00000 218 -2.1660 2.00000 219 -2.1648 2.00000 220 -2.1359 2.00000 221 -2.0791 2.00000 222 -2.0773 2.00000 223 -2.0127 2.00000 224 -1.9320 2.00000 225 -1.9112 2.00000 226 -1.9086 2.00000 227 -1.9085 2.00000 228 -1.8993 2.00000 229 -1.6688 2.00000 230 -1.6548 2.00000 231 -1.6540 2.00000 232 -1.6511 2.00000 233 -1.6371 2.00000 234 -1.6256 2.00000 235 -1.5699 2.00000 236 -1.5594 2.00000 237 -1.4545 2.00000 238 -1.4380 2.00000 239 -1.4079 2.00000 240 -1.3535 2.00000 241 -1.3321 2.00000 242 -1.3065 2.00000 243 -1.3064 2.00000 244 -1.2877 2.00000 245 -1.2652 2.00000 246 -1.2418 2.00000 247 -1.2113 2.00000 248 -1.2028 2.00000 249 -1.1839 2.00000 250 -1.1512 2.00000 251 -1.1429 2.00000 252 -1.1119 2.00000 253 -1.1007 2.00000 254 -1.0888 2.00000 255 -1.0780 2.00000 256 -1.0650 2.00000 257 -1.0484 2.00000 258 -1.0418 2.00000 259 -1.0414 2.00000 260 -1.0021 2.00000 261 -1.0019 2.00000 262 -1.0014 2.00000 263 -0.9704 2.00000 264 -0.9667 2.00000 265 -0.9640 2.00000 266 -0.9541 2.00000 267 -0.9079 2.00000 268 -0.9021 2.00000 269 -0.8967 2.00000 270 -0.8565 2.00000 271 -0.8415 2.00000 272 -0.8093 2.00000 273 -0.8009 2.00000 274 -0.7994 2.00000 275 -0.7265 2.00000 276 -0.7069 2.00000 277 -0.6980 2.00000 278 -0.6902 2.00000 279 -0.5057 2.00000 280 -0.4836 2.00000 281 5.0302 0.00000 282 5.2577 0.00000 283 6.0041 0.00000 284 6.0230 0.00000 285 6.1233 0.00000 286 6.2379 0.00000 287 6.3773 0.00000 288 6.5797 0.00000 289 6.5839 0.00000 290 6.6504 0.00000 291 6.8511 0.00000 292 6.8581 0.00000 293 6.9070 0.00000 294 6.9770 0.00000 295 7.0997 0.00000 296 7.1416 0.00000 297 7.1740 0.00000 298 7.2152 0.00000 299 7.2349 0.00000 300 7.3960 0.00000 301 7.4211 0.00000 302 7.4698 0.00000 303 7.5179 0.00000 304 7.5749 0.00000 305 7.6237 0.00000 306 7.6437 0.00000 307 7.6815 0.00000 308 7.7032 0.00000 309 7.7785 0.00000 310 7.8489 0.00000 311 7.8529 0.00000 312 7.8751 0.00000 313 7.8886 0.00000 314 7.8896 0.00000 315 7.9167 0.00000 316 7.9721 0.00000 317 8.0263 0.00000 318 8.0769 0.00000 319 8.0795 0.00000 320 8.1120 0.00000 321 8.1681 0.00000 322 8.1911 0.00000 323 8.2130 0.00000 324 8.2265 0.00000 325 8.3107 0.00000 326 8.3325 0.00000 327 8.3435 0.00000 328 8.3886 0.00000 329 8.3906 0.00000 330 8.4081 0.00000 331 8.4106 0.00000 332 8.5306 0.00000 333 8.5656 0.00000 334 8.5727 0.00000 335 8.5939 0.00000 336 8.6265 0.00000 337 8.6274 0.00000 338 8.6891 0.00000 339 8.6891 0.00000 340 8.7132 0.00000 341 8.7208 0.00000 342 8.7589 0.00000 343 8.7716 0.00000 344 8.7928 0.00000 345 8.8883 0.00000 346 8.9028 0.00000 347 8.9070 0.00000 348 8.9236 0.00000 349 8.9513 0.00000 350 8.9545 0.00000 351 9.0374 0.00000 352 9.0394 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2126 2.00000 2 -28.2126 2.00000 3 -27.8474 2.00000 4 -27.8474 2.00000 5 -27.7658 2.00000 6 -27.7658 2.00000 7 -27.7595 2.00000 8 -27.7595 2.00000 9 -23.5612 2.00000 10 -23.5539 2.00000 11 -23.4973 2.00000 12 -23.4928 2.00000 13 -23.2527 2.00000 14 -23.2463 2.00000 15 -23.1920 2.00000 16 -23.1884 2.00000 17 -20.1111 2.00000 18 -20.0711 2.00000 19 -20.0610 2.00000 20 -20.0042 2.00000 21 -19.9236 2.00000 22 -19.9124 2.00000 23 -19.8796 2.00000 24 -19.8787 2.00000 25 -19.8423 2.00000 26 -19.8386 2.00000 27 -19.7832 2.00000 28 -19.7826 2.00000 29 -19.6973 2.00000 30 -19.6970 2.00000 31 -19.6851 2.00000 32 -19.6708 2.00000 33 -19.6594 2.00000 34 -19.6413 2.00000 35 -19.6395 2.00000 36 -19.6133 2.00000 37 -19.4079 2.00000 38 -19.3795 2.00000 39 -19.3739 2.00000 40 -19.3600 2.00000 41 -19.3313 2.00000 42 -19.3223 2.00000 43 -19.2971 2.00000 44 -19.2961 2.00000 45 -19.2798 2.00000 46 -19.2673 2.00000 47 -19.2338 2.00000 48 -19.2093 2.00000 49 -19.1895 2.00000 50 -19.1629 2.00000 51 -19.0938 2.00000 52 -19.0740 2.00000 53 -19.0683 2.00000 54 -19.0582 2.00000 55 -19.0128 2.00000 56 -19.0117 2.00000 57 -19.0102 2.00000 58 -18.9951 2.00000 59 -18.9626 2.00000 60 -18.9405 2.00000 61 -18.9059 2.00000 62 -18.8806 2.00000 63 -13.5231 2.00000 64 -13.5228 2.00000 65 -12.9871 2.00000 66 -12.9867 2.00000 67 -12.8933 2.00000 68 -12.8929 2.00000 69 -12.8511 2.00000 70 -12.8509 2.00000 71 -11.7156 2.00000 72 -11.7152 2.00000 73 -11.7132 2.00000 74 -11.7126 2.00000 75 -11.6889 2.00000 76 -11.6888 2.00000 77 -11.3798 2.00000 78 -11.3797 2.00000 79 -11.3560 2.00000 80 -11.3558 2.00000 81 -11.3460 2.00000 82 -11.3458 2.00000 83 -11.3374 2.00000 84 -11.3368 2.00000 85 -11.3069 2.00000 86 -11.3068 2.00000 87 -11.2787 2.00000 88 -11.2786 2.00000 89 -11.2530 2.00000 90 -11.2527 2.00000 91 -11.2513 2.00000 92 -11.2511 2.00000 93 -11.2389 2.00000 94 -11.2388 2.00000 95 -9.5605 2.00000 96 -9.3755 2.00000 97 -9.3523 2.00000 98 -9.2605 2.00000 99 -9.1845 2.00000 100 -9.0776 2.00000 101 -9.0545 2.00000 102 -8.8896 2.00000 103 -8.1122 2.00000 104 -8.0750 2.00000 105 -8.0218 2.00000 106 -7.8685 2.00000 107 -7.8569 2.00000 108 -7.8075 2.00000 109 -7.7810 2.00000 110 -7.7468 2.00000 111 -7.7066 2.00000 112 -7.6965 2.00000 113 -7.6599 2.00000 114 -7.5723 2.00000 115 -7.5554 2.00000 116 -7.5368 2.00000 117 -7.5312 2.00000 118 -7.5118 2.00000 119 -7.4430 2.00000 120 -7.4244 2.00000 121 -7.4088 2.00000 122 -7.3171 2.00000 123 -7.3081 2.00000 124 -7.2212 2.00000 125 -7.2125 2.00000 126 -7.0967 2.00000 127 -7.0285 2.00000 128 -7.0083 2.00000 129 -6.8817 2.00000 130 -6.8516 2.00000 131 -6.8142 2.00000 132 -6.7889 2.00000 133 -6.7068 2.00000 134 -6.6860 2.00000 135 -6.6799 2.00000 136 -6.6699 2.00000 137 -6.5190 2.00000 138 -6.4640 2.00000 139 -6.4544 2.00000 140 -6.4494 2.00000 141 -6.4080 2.00000 142 -6.2939 2.00000 143 -6.2906 2.00000 144 -6.2874 2.00000 145 -6.0848 2.00000 146 -6.0727 2.00000 147 -5.8802 2.00000 148 -5.8630 2.00000 149 -5.4783 2.00000 150 -5.4427 2.00000 151 -5.3104 2.00000 152 -5.3023 2.00000 153 -5.0843 2.00000 154 -5.0797 2.00000 155 -5.0219 2.00000 156 -4.9891 2.00000 157 -4.8865 2.00000 158 -4.8691 2.00000 159 -4.7031 2.00000 160 -4.6868 2.00000 161 -4.6821 2.00000 162 -4.6611 2.00000 163 -4.5667 2.00000 164 -4.5577 2.00000 165 -4.4553 2.00000 166 -4.4262 2.00000 167 -4.3859 2.00000 168 -4.3474 2.00000 169 -3.9307 2.00000 170 -3.9195 2.00000 171 -3.8546 2.00000 172 -3.7471 2.00000 173 -3.7280 2.00000 174 -3.7167 2.00000 175 -3.6340 2.00000 176 -3.5925 2.00000 177 -3.5198 2.00000 178 -3.4789 2.00000 179 -3.4717 2.00000 180 -3.4635 2.00000 181 -3.4560 2.00000 182 -3.3659 2.00000 183 -3.3519 2.00000 184 -3.3439 2.00000 185 -3.3240 2.00000 186 -3.2931 2.00000 187 -3.2916 2.00000 188 -3.2626 2.00000 189 -3.2387 2.00000 190 -3.2167 2.00000 191 -3.1995 2.00000 192 -3.1748 2.00000 193 -3.1662 2.00000 194 -3.0729 2.00000 195 -3.0671 2.00000 196 -3.0598 2.00000 197 -3.0045 2.00000 198 -2.9956 2.00000 199 -2.9225 2.00000 200 -2.9198 2.00000 201 -2.8695 2.00000 202 -2.8676 2.00000 203 -2.7867 2.00000 204 -2.7742 2.00000 205 -2.7526 2.00000 206 -2.7281 2.00000 207 -2.6864 2.00000 208 -2.6751 2.00000 209 -2.5350 2.00000 210 -2.5054 2.00000 211 -2.4412 2.00000 212 -2.4042 2.00000 213 -2.3832 2.00000 214 -2.3810 2.00000 215 -2.3354 2.00000 216 -2.3206 2.00000 217 -2.2950 2.00000 218 -2.1883 2.00000 219 -2.1784 2.00000 220 -2.1104 2.00000 221 -2.0834 2.00000 222 -2.0713 2.00000 223 -2.0186 2.00000 224 -1.9266 2.00000 225 -1.9266 2.00000 226 -1.9206 2.00000 227 -1.9136 2.00000 228 -1.8918 2.00000 229 -1.6759 2.00000 230 -1.6506 2.00000 231 -1.6447 2.00000 232 -1.6441 2.00000 233 -1.6401 2.00000 234 -1.6184 2.00000 235 -1.5762 2.00000 236 -1.5421 2.00000 237 -1.4649 2.00000 238 -1.4367 2.00000 239 -1.4082 2.00000 240 -1.3536 2.00000 241 -1.3339 2.00000 242 -1.3142 2.00000 243 -1.3018 2.00000 244 -1.2867 2.00000 245 -1.2555 2.00000 246 -1.2474 2.00000 247 -1.2346 2.00000 248 -1.1883 2.00000 249 -1.1768 2.00000 250 -1.1549 2.00000 251 -1.1349 2.00000 252 -1.1315 2.00000 253 -1.1147 2.00000 254 -1.1047 2.00000 255 -1.0931 2.00000 256 -1.0596 2.00000 257 -1.0452 2.00000 258 -1.0196 2.00000 259 -1.0073 2.00000 260 -1.0065 2.00000 261 -0.9835 2.00000 262 -0.9746 2.00000 263 -0.9696 2.00000 264 -0.9629 2.00000 265 -0.9577 2.00000 266 -0.9421 2.00000 267 -0.9409 2.00000 268 -0.9206 2.00000 269 -0.8828 2.00000 270 -0.8647 2.00000 271 -0.8359 2.00000 272 -0.8352 2.00000 273 -0.8026 2.00000 274 -0.7968 2.00000 275 -0.7548 2.00000 276 -0.7177 2.00000 277 -0.6998 2.00000 278 -0.6424 2.00000 279 -0.5070 2.00000 280 -0.4982 2.00000 281 5.2019 0.00000 282 5.5076 0.00000 283 5.5753 0.00000 284 5.6555 0.00000 285 6.1825 0.00000 286 6.2430 0.00000 287 6.4131 0.00000 288 6.5584 0.00000 289 6.5638 0.00000 290 6.7062 0.00000 291 6.8851 0.00000 292 6.9022 0.00000 293 7.0039 0.00000 294 7.1319 0.00000 295 7.1471 0.00000 296 7.1679 0.00000 297 7.2152 0.00000 298 7.2882 0.00000 299 7.3216 0.00000 300 7.3392 0.00000 301 7.4270 0.00000 302 7.4647 0.00000 303 7.4689 0.00000 304 7.6156 0.00000 305 7.6216 0.00000 306 7.6394 0.00000 307 7.6925 0.00000 308 7.7172 0.00000 309 7.7307 0.00000 310 7.7631 0.00000 311 7.8377 0.00000 312 7.8623 0.00000 313 7.8630 0.00000 314 7.9109 0.00000 315 7.9438 0.00000 316 7.9833 0.00000 317 8.0049 0.00000 318 8.0171 0.00000 319 8.0725 0.00000 320 8.0923 0.00000 321 8.1460 0.00000 322 8.1966 0.00000 323 8.2353 0.00000 324 8.2400 0.00000 325 8.2809 0.00000 326 8.2920 0.00000 327 8.3293 0.00000 328 8.3384 0.00000 329 8.3814 0.00000 330 8.4166 0.00000 331 8.4481 0.00000 332 8.4522 0.00000 333 8.4675 0.00000 334 8.5374 0.00000 335 8.5744 0.00000 336 8.6050 0.00000 337 8.6294 0.00000 338 8.6388 0.00000 339 8.6592 0.00000 340 8.7293 0.00000 341 8.7477 0.00000 342 8.7912 0.00000 343 8.8353 0.00000 344 8.8689 0.00000 345 8.8859 0.00000 346 8.9125 0.00000 347 8.9505 0.00000 348 8.9610 0.00000 349 8.9685 0.00000 350 9.0034 0.00000 351 9.0359 0.00000 352 9.0678 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2126 2.00000 2 -28.2126 2.00000 3 -27.8474 2.00000 4 -27.8474 2.00000 5 -27.7658 2.00000 6 -27.7658 2.00000 7 -27.7595 2.00000 8 -27.7594 2.00000 9 -23.5604 2.00000 10 -23.5547 2.00000 11 -23.4981 2.00000 12 -23.4920 2.00000 13 -23.2532 2.00000 14 -23.2458 2.00000 15 -23.1916 2.00000 16 -23.1889 2.00000 17 -20.1114 2.00000 18 -20.0713 2.00000 19 -20.0605 2.00000 20 -20.0035 2.00000 21 -19.9223 2.00000 22 -19.9134 2.00000 23 -19.8838 2.00000 24 -19.8773 2.00000 25 -19.8394 2.00000 26 -19.8388 2.00000 27 -19.7844 2.00000 28 -19.7827 2.00000 29 -19.6985 2.00000 30 -19.6957 2.00000 31 -19.6870 2.00000 32 -19.6680 2.00000 33 -19.6591 2.00000 34 -19.6432 2.00000 35 -19.6399 2.00000 36 -19.6121 2.00000 37 -19.4047 2.00000 38 -19.3815 2.00000 39 -19.3740 2.00000 40 -19.3612 2.00000 41 -19.3364 2.00000 42 -19.3183 2.00000 43 -19.2992 2.00000 44 -19.2932 2.00000 45 -19.2796 2.00000 46 -19.2669 2.00000 47 -19.2397 2.00000 48 -19.2017 2.00000 49 -19.1868 2.00000 50 -19.1667 2.00000 51 -19.0941 2.00000 52 -19.0741 2.00000 53 -19.0688 2.00000 54 -19.0583 2.00000 55 -19.0132 2.00000 56 -19.0128 2.00000 57 -19.0091 2.00000 58 -18.9943 2.00000 59 -18.9627 2.00000 60 -18.9403 2.00000 61 -18.9059 2.00000 62 -18.8809 2.00000 63 -13.5234 2.00000 64 -13.5225 2.00000 65 -12.9889 2.00000 66 -12.9848 2.00000 67 -12.8939 2.00000 68 -12.8921 2.00000 69 -12.8534 2.00000 70 -12.8488 2.00000 71 -11.7155 2.00000 72 -11.7153 2.00000 73 -11.7144 2.00000 74 -11.7116 2.00000 75 -11.6890 2.00000 76 -11.6887 2.00000 77 -11.3819 2.00000 78 -11.3767 2.00000 79 -11.3554 2.00000 80 -11.3549 2.00000 81 -11.3501 2.00000 82 -11.3470 2.00000 83 -11.3362 2.00000 84 -11.3347 2.00000 85 -11.3077 2.00000 86 -11.3070 2.00000 87 -11.2813 2.00000 88 -11.2761 2.00000 89 -11.2542 2.00000 90 -11.2528 2.00000 91 -11.2515 2.00000 92 -11.2492 2.00000 93 -11.2403 2.00000 94 -11.2375 2.00000 95 -9.5601 2.00000 96 -9.3748 2.00000 97 -9.3509 2.00000 98 -9.2529 2.00000 99 -9.1888 2.00000 100 -9.0808 2.00000 101 -9.0615 2.00000 102 -8.8847 2.00000 103 -8.1134 2.00000 104 -8.0738 2.00000 105 -8.0220 2.00000 106 -7.8808 2.00000 107 -7.8447 2.00000 108 -7.8113 2.00000 109 -7.7793 2.00000 110 -7.7428 2.00000 111 -7.7393 2.00000 112 -7.6630 2.00000 113 -7.6420 2.00000 114 -7.5925 2.00000 115 -7.5734 2.00000 116 -7.5346 2.00000 117 -7.5319 2.00000 118 -7.4745 2.00000 119 -7.4390 2.00000 120 -7.4340 2.00000 121 -7.4069 2.00000 122 -7.3331 2.00000 123 -7.3108 2.00000 124 -7.2422 2.00000 125 -7.1940 2.00000 126 -7.0870 2.00000 127 -7.0260 2.00000 128 -6.9966 2.00000 129 -6.8910 2.00000 130 -6.8743 2.00000 131 -6.8066 2.00000 132 -6.7486 2.00000 133 -6.7447 2.00000 134 -6.7424 2.00000 135 -6.6624 2.00000 136 -6.6401 2.00000 137 -6.5002 2.00000 138 -6.4621 2.00000 139 -6.4562 2.00000 140 -6.4518 2.00000 141 -6.4067 2.00000 142 -6.3147 2.00000 143 -6.2930 2.00000 144 -6.2689 2.00000 145 -6.0983 2.00000 146 -6.0556 2.00000 147 -5.8758 2.00000 148 -5.8731 2.00000 149 -5.4938 2.00000 150 -5.3862 2.00000 151 -5.3468 2.00000 152 -5.2991 2.00000 153 -5.1036 2.00000 154 -5.0694 2.00000 155 -5.0257 2.00000 156 -4.9804 2.00000 157 -4.9438 2.00000 158 -4.8024 2.00000 159 -4.7061 2.00000 160 -4.6791 2.00000 161 -4.6761 2.00000 162 -4.6707 2.00000 163 -4.6069 2.00000 164 -4.5398 2.00000 165 -4.4487 2.00000 166 -4.4338 2.00000 167 -4.3833 2.00000 168 -4.3523 2.00000 169 -3.9305 2.00000 170 -3.9117 2.00000 171 -3.8697 2.00000 172 -3.7497 2.00000 173 -3.7413 2.00000 174 -3.6892 2.00000 175 -3.6190 2.00000 176 -3.5805 2.00000 177 -3.5053 2.00000 178 -3.5045 2.00000 179 -3.4827 2.00000 180 -3.4642 2.00000 181 -3.4400 2.00000 182 -3.3963 2.00000 183 -3.3611 2.00000 184 -3.3321 2.00000 185 -3.2950 2.00000 186 -3.2899 2.00000 187 -3.2813 2.00000 188 -3.2517 2.00000 189 -3.2388 2.00000 190 -3.2185 2.00000 191 -3.2146 2.00000 192 -3.1713 2.00000 193 -3.1665 2.00000 194 -3.0951 2.00000 195 -3.0880 2.00000 196 -3.0708 2.00000 197 -2.9995 2.00000 198 -2.9712 2.00000 199 -2.9350 2.00000 200 -2.9046 2.00000 201 -2.8631 2.00000 202 -2.8559 2.00000 203 -2.7974 2.00000 204 -2.7760 2.00000 205 -2.7556 2.00000 206 -2.7103 2.00000 207 -2.6828 2.00000 208 -2.6686 2.00000 209 -2.5709 2.00000 210 -2.4895 2.00000 211 -2.4306 2.00000 212 -2.4200 2.00000 213 -2.3784 2.00000 214 -2.3708 2.00000 215 -2.3446 2.00000 216 -2.3173 2.00000 217 -2.2947 2.00000 218 -2.1902 2.00000 219 -2.1578 2.00000 220 -2.1243 2.00000 221 -2.0919 2.00000 222 -2.0804 2.00000 223 -2.0214 2.00000 224 -1.9510 2.00000 225 -1.9193 2.00000 226 -1.9097 2.00000 227 -1.9072 2.00000 228 -1.9068 2.00000 229 -1.6726 2.00000 230 -1.6577 2.00000 231 -1.6397 2.00000 232 -1.6388 2.00000 233 -1.6295 2.00000 234 -1.6219 2.00000 235 -1.5678 2.00000 236 -1.5391 2.00000 237 -1.4530 2.00000 238 -1.4423 2.00000 239 -1.4034 2.00000 240 -1.3858 2.00000 241 -1.3326 2.00000 242 -1.3190 2.00000 243 -1.3098 2.00000 244 -1.3019 2.00000 245 -1.2814 2.00000 246 -1.2562 2.00000 247 -1.2010 2.00000 248 -1.1992 2.00000 249 -1.1527 2.00000 250 -1.1472 2.00000 251 -1.1470 2.00000 252 -1.1294 2.00000 253 -1.0972 2.00000 254 -1.0647 2.00000 255 -1.0626 2.00000 256 -1.0559 2.00000 257 -1.0465 2.00000 258 -1.0444 2.00000 259 -1.0374 2.00000 260 -1.0157 2.00000 261 -0.9942 2.00000 262 -0.9805 2.00000 263 -0.9755 2.00000 264 -0.9666 2.00000 265 -0.9584 2.00000 266 -0.9366 2.00000 267 -0.9188 2.00000 268 -0.8956 2.00000 269 -0.8840 2.00000 270 -0.8644 2.00000 271 -0.8524 2.00000 272 -0.8337 2.00000 273 -0.8035 2.00000 274 -0.7947 2.00000 275 -0.7681 2.00000 276 -0.7273 2.00000 277 -0.6940 2.00000 278 -0.6485 2.00000 279 -0.4973 2.00000 280 -0.4972 2.00000 281 5.2903 0.00000 282 5.5210 0.00000 283 5.7337 0.00000 284 5.7697 0.00000 285 5.8401 0.00000 286 5.9967 0.00000 287 6.1625 0.00000 288 6.4938 0.00000 289 6.7882 0.00000 290 6.8045 0.00000 291 6.9549 0.00000 292 7.0505 0.00000 293 7.0634 0.00000 294 7.1302 0.00000 295 7.1543 0.00000 296 7.2033 0.00000 297 7.2147 0.00000 298 7.2641 0.00000 299 7.2941 0.00000 300 7.3863 0.00000 301 7.4413 0.00000 302 7.5187 0.00000 303 7.5753 0.00000 304 7.5857 0.00000 305 7.6015 0.00000 306 7.6699 0.00000 307 7.6982 0.00000 308 7.7123 0.00000 309 7.7255 0.00000 310 7.8128 0.00000 311 7.8322 0.00000 312 7.8406 0.00000 313 7.8525 0.00000 314 7.9197 0.00000 315 7.9346 0.00000 316 7.9586 0.00000 317 7.9972 0.00000 318 8.0315 0.00000 319 8.0492 0.00000 320 8.0822 0.00000 321 8.1031 0.00000 322 8.1413 0.00000 323 8.1753 0.00000 324 8.2262 0.00000 325 8.2266 0.00000 326 8.2703 0.00000 327 8.2759 0.00000 328 8.3479 0.00000 329 8.4043 0.00000 330 8.4274 0.00000 331 8.4407 0.00000 332 8.4681 0.00000 333 8.5156 0.00000 334 8.5676 0.00000 335 8.5699 0.00000 336 8.6148 0.00000 337 8.6505 0.00000 338 8.6543 0.00000 339 8.6666 0.00000 340 8.6780 0.00000 341 8.7274 0.00000 342 8.7430 0.00000 343 8.7487 0.00000 344 8.8522 0.00000 345 8.8564 0.00000 346 8.9483 0.00000 347 8.9751 0.00000 348 8.9905 0.00000 349 9.0315 0.00000 350 9.0378 0.00000 351 9.0657 0.00000 352 9.0694 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 -14.711 0.099 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.099 -2.126 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.786 0.000 -0.000 -16.538 0.000 -0.000 -0.001 -0.001 0.000 -16.788 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.787 -0.000 0.000 -16.539 0.000 0.000 -16.538 0.000 -0.000 -16.287 0.000 -0.000 -0.001 -0.001 0.000 -16.540 0.000 0.000 -16.289 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.288 -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 -0.022 0.000 0.014 0.022 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.073 0.013 -0.000 -0.064 -0.001 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.218 0.000 0.000 -1.215 -0.000 -0.000 0.032 0.006 0.000 0.000 -0.000 -0.014 0.073 0.000 3.077 -0.041 -0.000 -1.103 0.041 0.000 -0.000 0.030 -0.014 -0.005 -0.022 0.013 0.000 -0.041 3.229 -0.000 0.041 -1.236 0.000 0.000 -0.017 -0.010 -0.009 0.000 -0.000 -1.215 -0.000 -0.000 1.224 0.000 0.000 -0.025 -0.006 -0.000 -0.000 0.000 0.014 -0.064 -0.000 -1.103 0.041 0.000 1.139 -0.042 -0.000 0.000 -0.025 0.014 0.005 0.022 -0.001 -0.000 0.041 -1.236 0.000 -0.042 1.253 -0.000 -0.000 0.013 0.009 0.009 -0.000 -0.000 0.032 0.000 0.000 -0.025 -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 0.007 0.000 -0.000 -0.000 0.001 -0.000 0.000 0.030 -0.017 -0.000 -0.025 0.013 -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 -0.009 0.000 0.005 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: 2924832 Edisp (eV): -12.37544 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.32580 1133.32580 1133.32580 Ewald -5183.76904 -8251.12330 -7155.13102 -0.00006 0.00007 396.64998 Hartree 6019.37030 3956.35963 4413.08223 0.00002 -0.00002 277.07196 E(xc) -2508.70554 -2513.51753 -2509.83997 0.00004 0.00000 1.12949 Local -9093.90463 -4185.97178 -5523.78475 0.00054 -0.00001 -657.25106 n-local -684.07396 -693.66841 -683.97847 0.00433 -0.00329 -2.23854 augment 156.70558 170.63386 155.86532 -0.00040 0.00008 -0.32961 Kinetic 10174.66355 10398.66423 10184.80126 0.06608 -0.00102 -15.30401 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99308 -15.00199 -13.60818 -0.00000 0.00000 0.45239 ------------------------------------------------------------------------------------- Total -0.38102 -0.29950 0.73220 0.00000 -0.00000 0.18061 in kB -0.40067 -0.31495 0.76996 0.00000 -0.00000 0.18992 external pressure = 0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.60 direct lattice vectors reciprocal lattice vectors 19.894662241 -0.000000000 -0.217021255 0.050317841 -0.062264401 0.004867973 9.947331120 8.030270811 -0.108510623 -0.000000000 0.124528802 -0.000000000 -0.923609448 0.000000000 9.546895766 0.001143832 -0.000000000 0.104856749 length of vectors 19.895845896 12.784616548 9.591468771 0.080202481 0.124528802 0.104862988 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.504E-05 0.543E+02 0.127E+03 -.222E-05 -.547E+02 0.501E+00 0.837E-12 0.394E+00 0.391E-02 -.113E-07 0.125E-02 0.127E+03 -.504E-05 -.543E+02 -.127E+03 0.222E-05 0.547E+02 -.501E+00 -.837E-12 -.394E+00 -.391E-02 0.114E-07 -.125E-02 -.139E+03 0.182E-06 0.610E+02 0.139E+03 0.223E-05 -.613E+02 0.618E+00 0.547E-12 0.257E+00 -.155E-02 -.892E-07 -.340E-03 0.139E+03 -.182E-06 -.610E+02 -.139E+03 -.223E-05 0.613E+02 -.618E+00 -.547E-12 -.257E+00 0.155E-02 0.891E-07 0.340E-03 -.353E+02 -.749E+02 -.646E+02 0.347E+02 0.744E+02 0.651E+02 0.544E+00 0.545E+00 -.391E+00 0.562E-03 -.832E-03 -.176E-02 0.353E+02 -.749E+02 0.646E+02 -.347E+02 0.744E+02 -.651E+02 -.544E+00 0.545E+00 0.391E+00 -.562E-03 -.832E-03 0.176E-02 0.353E+02 0.749E+02 0.646E+02 -.347E+02 -.744E+02 -.651E+02 -.544E+00 -.545E+00 0.391E+00 -.562E-03 0.832E-03 0.176E-02 -.353E+02 0.749E+02 -.646E+02 0.347E+02 -.744E+02 0.651E+02 0.544E+00 -.545E+00 -.391E+00 0.562E-03 0.832E-03 -.176E-02 -.888E-11 -.101E-12 -.756E-12 0.244E-11 0.193E-11 -.244E-11 0.905E-25 -.811E-27 -.207E-24 0.158E-11 0.115E-12 0.794E-12 -.564E-13 -.406E-15 0.842E-14 0.133E-11 0.180E-11 0.193E-11 0.142E-24 -.853E-26 0.000E+00 -.298E-11 -.189E-11 -.374E-12 -.138E-13 0.644E-14 -.157E-13 0.158E-13 -.425E-12 -.823E-13 0.362E-24 -.100E-23 0.000E+00 -.434E-12 0.217E-12 -.102E-11 0.265E-11 0.957E-12 -.199E-11 0.102E-11 0.758E-12 0.774E-13 0.207E-24 0.115E-23 0.414E-24 -.700E-12 -.319E-12 0.327E-12 -.803E+00 0.544E+00 0.225E+01 0.815E+00 -.361E+00 -.259E+01 -.103E-01 -.150E+00 0.333E+00 0.841E-04 -.837E-03 0.106E-02 0.803E+00 0.544E+00 -.225E+01 -.815E+00 -.361E+00 0.259E+01 0.103E-01 -.150E+00 -.333E+00 -.841E-04 -.837E-03 -.106E-02 0.803E+00 -.544E+00 -.225E+01 -.815E+00 0.361E+00 0.259E+01 0.103E-01 0.150E+00 -.333E+00 -.841E-04 0.837E-03 -.106E-02 -.803E+00 -.544E+00 0.225E+01 0.815E+00 0.361E+00 -.259E+01 -.103E-01 0.150E+00 0.333E+00 0.841E-04 0.837E-03 0.106E-02 -.546E+02 0.308E+01 -.587E+01 0.536E+02 -.506E+01 0.645E+01 0.975E+00 0.201E+01 -.604E+00 -.225E-02 -.577E-02 0.131E-02 0.546E+02 0.308E+01 0.587E+01 -.536E+02 -.506E+01 -.645E+01 -.975E+00 0.201E+01 0.604E+00 0.225E-02 -.577E-02 -.131E-02 0.546E+02 -.308E+01 0.587E+01 -.536E+02 0.506E+01 -.645E+01 -.975E+00 -.201E+01 0.604E+00 0.225E-02 0.577E-02 -.131E-02 -.546E+02 -.308E+01 -.587E+01 0.536E+02 0.506E+01 0.645E+01 0.975E+00 -.201E+01 -.604E+00 -.225E-02 0.577E-02 0.131E-02 0.515E+02 -.349E+01 0.112E+02 -.540E+02 0.496E+01 -.111E+02 0.250E+01 -.146E+01 -.963E-01 0.396E-03 -.110E-02 -.215E-02 -.515E+02 -.349E+01 -.112E+02 0.540E+02 0.496E+01 0.111E+02 -.250E+01 -.146E+01 0.963E-01 -.396E-03 -.110E-02 0.215E-02 -.515E+02 0.349E+01 -.112E+02 0.540E+02 -.496E+01 0.111E+02 -.250E+01 0.146E+01 0.963E-01 -.396E-03 0.110E-02 0.215E-02 0.515E+02 0.349E+01 0.112E+02 -.540E+02 -.496E+01 -.111E+02 0.250E+01 0.146E+01 -.963E-01 0.396E-03 0.110E-02 -.215E-02 0.107E+02 -.217E-05 -.561E+02 -.111E+02 -.618E-06 0.564E+02 0.396E+00 -.484E-12 -.228E+00 -.165E-02 0.902E-09 0.109E-02 -.107E+02 0.217E-05 0.561E+02 0.111E+02 0.618E-06 -.564E+02 -.396E+00 0.484E-12 0.228E+00 0.165E-02 -.903E-09 -.109E-02 0.342E+02 -.103E-05 0.742E+02 -.348E+02 0.246E-05 -.746E+02 0.620E+00 0.945E-12 0.445E+00 -.252E-02 -.164E-07 -.134E-02 -.342E+02 0.103E-05 -.742E+02 0.348E+02 -.246E-05 0.746E+02 -.620E+00 -.945E-12 -.445E+00 0.252E-02 0.164E-07 0.134E-02 0.214E+02 -.821E+02 0.313E+02 -.216E+02 0.823E+02 -.318E+02 0.228E+00 -.152E+00 0.382E+00 0.103E-02 -.127E-02 0.121E-03 -.214E+02 -.821E+02 -.313E+02 0.216E+02 0.823E+02 0.318E+02 -.228E+00 -.152E+00 -.382E+00 -.103E-02 -.127E-02 -.121E-03 -.214E+02 0.821E+02 -.313E+02 0.216E+02 -.823E+02 0.318E+02 -.228E+00 0.152E+00 -.382E+00 -.103E-02 0.127E-02 -.121E-03 0.214E+02 0.821E+02 0.313E+02 -.216E+02 -.823E+02 -.318E+02 0.228E+00 0.152E+00 0.382E+00 0.103E-02 0.127E-02 0.121E-03 0.244E+02 -.227E+03 0.994E+02 -.344E+02 0.262E+03 -.120E+03 0.100E+02 -.354E+02 0.201E+02 0.990E-03 -.841E-03 -.131E-02 -.244E+02 -.227E+03 -.994E+02 0.344E+02 0.262E+03 0.120E+03 -.100E+02 -.354E+02 -.201E+02 -.991E-03 -.841E-03 0.131E-02 -.244E+02 0.227E+03 -.994E+02 0.344E+02 -.262E+03 0.120E+03 -.100E+02 0.354E+02 -.201E+02 -.990E-03 0.841E-03 0.131E-02 0.244E+02 0.227E+03 0.994E+02 -.344E+02 -.262E+03 -.120E+03 0.100E+02 0.354E+02 0.201E+02 0.991E-03 0.841E-03 -.131E-02 0.982E+01 0.233E+03 0.112E+03 -.186E+02 -.269E+03 -.134E+03 0.879E+01 0.360E+02 0.222E+02 -.105E-02 -.508E-02 0.481E-03 -.982E+01 0.233E+03 -.112E+03 0.186E+02 -.269E+03 0.134E+03 -.879E+01 0.360E+02 -.222E+02 0.105E-02 -.508E-02 -.481E-03 -.982E+01 -.233E+03 -.112E+03 0.186E+02 0.269E+03 0.134E+03 -.879E+01 -.360E+02 -.222E+02 0.105E-02 0.508E-02 -.481E-03 0.982E+01 -.233E+03 0.112E+03 -.186E+02 0.269E+03 -.134E+03 0.879E+01 -.360E+02 0.222E+02 -.105E-02 0.508E-02 0.481E-03 0.354E+02 0.126E+02 -.235E+03 -.496E+02 -.145E+02 0.276E+03 0.143E+02 0.189E+01 -.412E+02 -.262E-04 -.407E-02 -.701E-03 -.354E+02 0.126E+02 0.235E+03 0.496E+02 -.145E+02 -.276E+03 -.143E+02 0.189E+01 0.412E+02 0.262E-04 -.407E-02 0.700E-03 -.354E+02 -.126E+02 0.235E+03 0.496E+02 0.145E+02 -.276E+03 -.143E+02 -.189E+01 0.412E+02 0.262E-04 0.407E-02 0.701E-03 0.354E+02 -.126E+02 -.235E+03 -.496E+02 0.145E+02 0.276E+03 0.143E+02 -.189E+01 -.412E+02 -.262E-04 0.407E-02 -.700E-03 -.119E+02 -.204E+03 0.989E+02 0.346E+01 0.238E+03 -.115E+03 0.844E+01 -.340E+02 0.163E+02 0.806E-03 -.382E-02 0.109E-02 0.119E+02 -.204E+03 -.989E+02 -.346E+01 0.238E+03 0.115E+03 -.844E+01 -.340E+02 -.163E+02 -.806E-03 -.382E-02 -.109E-02 0.119E+02 0.204E+03 -.989E+02 -.346E+01 -.238E+03 0.115E+03 -.844E+01 0.340E+02 -.163E+02 -.806E-03 0.382E-02 -.109E-02 -.119E+02 0.204E+03 0.989E+02 0.346E+01 -.238E+03 -.115E+03 0.844E+01 0.340E+02 0.163E+02 0.806E-03 0.382E-02 0.109E-02 0.810E+01 0.195E+03 0.104E+03 -.185E+02 -.227E+03 -.120E+03 0.105E+02 0.322E+02 0.164E+02 0.175E-03 -.484E-03 -.925E-03 -.810E+01 0.195E+03 -.104E+03 0.185E+02 -.227E+03 0.120E+03 -.105E+02 0.322E+02 -.164E+02 -.175E-03 -.483E-03 0.925E-03 -.810E+01 -.195E+03 -.104E+03 0.185E+02 0.227E+03 0.120E+03 -.105E+02 -.322E+02 -.164E+02 -.175E-03 0.484E-03 0.925E-03 0.810E+01 -.195E+03 0.104E+03 -.185E+02 0.227E+03 -.120E+03 0.105E+02 -.322E+02 0.164E+02 0.175E-03 0.483E-03 -.925E-03 0.263E+02 -.121E+02 -.222E+03 -.389E+02 0.137E+02 0.261E+03 0.126E+02 -.159E+01 -.387E+02 0.819E-03 -.682E-03 0.394E-02 -.263E+02 -.121E+02 0.222E+03 0.389E+02 0.137E+02 -.261E+03 -.126E+02 -.159E+01 0.387E+02 -.819E-03 -.682E-03 -.394E-02 -.263E+02 0.121E+02 0.222E+03 0.389E+02 -.137E+02 -.261E+03 -.126E+02 0.159E+01 0.387E+02 -.819E-03 0.682E-03 -.394E-02 0.263E+02 0.121E+02 -.222E+03 -.389E+02 -.137E+02 0.261E+03 0.126E+02 0.159E+01 -.387E+02 0.819E-03 0.682E-03 0.394E-02 -.247E+03 -.475E+02 -.117E+02 0.288E+03 0.539E+02 0.155E+02 -.404E+02 -.637E+01 -.381E+01 -.121E-02 -.272E-02 0.877E-03 0.247E+03 -.475E+02 0.117E+02 -.288E+03 0.539E+02 -.155E+02 0.404E+02 -.637E+01 0.381E+01 0.121E-02 -.272E-02 -.877E-03 0.247E+03 0.475E+02 0.117E+02 -.288E+03 -.539E+02 -.155E+02 0.404E+02 0.637E+01 0.381E+01 0.121E-02 0.272E-02 -.877E-03 -.247E+03 0.475E+02 -.117E+02 0.288E+03 -.539E+02 0.155E+02 -.404E+02 0.637E+01 -.381E+01 -.121E-02 0.272E-02 0.877E-03 -.278E+03 0.174E+02 -.135E+01 0.325E+03 -.190E+02 0.237E+01 -.469E+02 0.165E+01 -.106E+01 -.706E-03 -.890E-04 0.110E-02 0.278E+03 0.174E+02 0.135E+01 -.325E+03 -.190E+02 -.237E+01 0.469E+02 0.165E+01 0.106E+01 0.706E-03 -.890E-04 -.110E-02 0.278E+03 -.174E+02 0.135E+01 -.325E+03 0.190E+02 -.237E+01 0.469E+02 -.165E+01 0.106E+01 0.706E-03 0.890E-04 -.110E-02 -.278E+03 -.174E+02 -.135E+01 0.325E+03 0.190E+02 0.237E+01 -.469E+02 -.165E+01 -.106E+01 -.706E-03 0.890E-04 0.110E-02 -.111E+02 0.154E-05 -.121E+03 -.303E+01 0.245E-05 0.888E+02 0.141E+02 0.688E-10 0.324E+02 0.505E-03 0.495E-07 0.309E-02 0.111E+02 -.154E-05 0.121E+03 0.303E+01 -.245E-05 -.888E+02 -.141E+02 -.688E-10 -.324E+02 -.505E-03 -.495E-07 -.309E-02 0.689E+00 0.918E-06 -.111E+03 -.478E+01 -.207E-05 0.778E+02 0.408E+01 0.696E-10 0.328E+02 0.142E-02 0.384E-07 0.765E-04 -.689E+00 -.918E-06 0.111E+03 0.478E+01 0.207E-05 -.778E+02 -.408E+01 -.696E-10 -.328E+02 -.142E-02 -.384E-07 -.765E-04 0.262E+02 0.533E+02 -.749E+00 -.314E+02 -.212E+02 -.917E+01 0.527E+01 -.321E+02 0.994E+01 -.256E-02 0.418E-04 -.116E-02 -.262E+02 0.533E+02 0.749E+00 0.314E+02 -.212E+02 0.917E+01 -.527E+01 -.321E+02 -.994E+01 0.256E-02 0.418E-04 0.116E-02 -.262E+02 -.533E+02 0.749E+00 0.314E+02 0.212E+02 0.917E+01 -.527E+01 0.321E+02 -.994E+01 0.256E-02 -.418E-04 0.116E-02 0.262E+02 -.533E+02 -.749E+00 -.314E+02 0.212E+02 -.917E+01 0.527E+01 0.321E+02 0.994E+01 -.256E-02 -.418E-04 -.116E-02 0.191E+02 -.107E+03 0.157E+03 -.539E+02 0.100E+03 -.175E+03 0.348E+02 0.685E+01 0.184E+02 0.451E-03 -.324E-02 0.183E-02 -.191E+02 -.107E+03 -.157E+03 0.539E+02 0.100E+03 0.175E+03 -.348E+02 0.685E+01 -.184E+02 -.451E-03 -.324E-02 -.183E-02 -.191E+02 0.107E+03 -.157E+03 0.539E+02 -.100E+03 0.175E+03 -.348E+02 -.685E+01 -.184E+02 -.451E-03 0.324E-02 -.183E-02 0.191E+02 0.107E+03 0.157E+03 -.539E+02 -.100E+03 -.175E+03 0.348E+02 -.685E+01 0.184E+02 0.451E-03 0.324E-02 0.183E-02 0.221E+02 0.104E+03 0.112E+03 -.591E+02 -.920E+02 -.116E+03 0.370E+02 -.124E+02 0.325E+01 -.123E-02 -.146E-02 -.359E-02 -.221E+02 0.104E+03 -.112E+03 0.591E+02 -.920E+02 0.116E+03 -.370E+02 -.124E+02 -.325E+01 0.123E-02 -.146E-02 0.359E-02 -.221E+02 -.104E+03 -.112E+03 0.591E+02 0.920E+02 0.116E+03 -.370E+02 0.124E+02 -.325E+01 0.123E-02 0.146E-02 0.359E-02 0.221E+02 -.104E+03 0.112E+03 -.591E+02 0.920E+02 -.116E+03 0.370E+02 0.124E+02 0.325E+01 -.123E-02 0.146E-02 -.359E-02 -.179E+02 0.343E+02 -.294E+02 0.390E+02 -.119E+02 0.424E+02 -.211E+02 -.224E+02 -.130E+02 -.164E-02 -.886E-03 0.400E-05 0.179E+02 0.343E+02 0.294E+02 -.390E+02 -.119E+02 -.424E+02 0.211E+02 -.224E+02 0.130E+02 0.164E-02 -.886E-03 -.394E-05 0.179E+02 -.343E+02 0.294E+02 -.390E+02 0.119E+02 -.424E+02 0.211E+02 0.224E+02 0.130E+02 0.164E-02 0.886E-03 -.400E-05 -.179E+02 -.343E+02 -.294E+02 0.390E+02 0.119E+02 0.424E+02 -.211E+02 0.224E+02 -.130E+02 -.164E-02 0.886E-03 0.394E-05 0.335E+02 0.222E-05 -.524E+02 -.617E+02 0.320E-07 0.294E+02 0.282E+02 0.487E-10 0.229E+02 0.214E-02 0.293E-07 -.233E-03 -.335E+02 -.222E-05 0.524E+02 0.617E+02 -.320E-07 -.294E+02 -.282E+02 -.487E-10 -.229E+02 -.214E-02 -.293E-07 0.233E-03 -.733E+02 0.843E-06 -.366E+02 0.812E+02 0.544E-06 0.380E+02 -.789E+01 -.299E-11 -.141E+01 -.811E-05 0.118E-08 0.364E-03 0.733E+02 -.843E-06 0.366E+02 -.812E+02 -.544E-06 -.380E+02 0.789E+01 0.299E-11 0.141E+01 0.811E-05 -.118E-08 -.364E-03 0.309E+02 -.130E-06 -.939E+02 -.348E+02 0.413E-06 0.101E+03 0.397E+01 -.159E-10 -.749E+01 0.713E-04 -.590E-08 0.602E-03 -.309E+02 0.130E-06 0.939E+02 0.348E+02 -.413E-06 -.101E+03 -.397E+01 0.159E-10 0.749E+01 -.713E-04 0.590E-08 -.602E-03 -.530E+02 -.110E-05 -.390E+02 0.598E+02 -.183E-06 0.419E+02 -.677E+01 -.594E-11 -.280E+01 0.356E-03 0.633E-08 0.123E-04 0.530E+02 0.110E-05 0.390E+02 -.598E+02 0.183E-06 -.419E+02 0.677E+01 0.594E-11 0.280E+01 -.356E-03 -.633E-08 -.123E-04 0.483E+02 -.192E-06 -.899E+02 -.535E+02 0.610E-07 0.966E+02 0.521E+01 -.141E-10 -.665E+01 0.167E-03 0.128E-08 -.448E-06 -.483E+02 0.192E-06 0.899E+02 0.535E+02 -.610E-07 -.966E+02 -.521E+01 0.141E-10 0.665E+01 -.167E-03 -.128E-08 0.448E-06 -.363E+02 0.274E+02 -.484E+02 0.408E+02 -.293E+02 0.535E+02 -.442E+01 0.191E+01 -.513E+01 -.370E-03 0.158E-03 -.185E-03 0.363E+02 0.274E+02 0.484E+02 -.408E+02 -.293E+02 -.535E+02 0.442E+01 0.191E+01 0.513E+01 0.370E-03 0.158E-03 0.185E-03 0.363E+02 -.274E+02 0.484E+02 -.408E+02 0.293E+02 -.535E+02 0.442E+01 -.191E+01 0.513E+01 0.370E-03 -.158E-03 0.185E-03 -.363E+02 -.274E+02 -.484E+02 0.408E+02 0.293E+02 0.535E+02 -.442E+01 -.191E+01 -.513E+01 -.370E-03 -.158E-03 -.185E-03 0.411E+02 0.658E+02 0.191E+02 -.452E+02 -.719E+02 -.210E+02 0.415E+01 0.616E+01 0.183E+01 -.456E-03 0.215E-04 -.298E-03 -.411E+02 0.658E+02 -.191E+02 0.452E+02 -.719E+02 0.210E+02 -.415E+01 0.616E+01 -.183E+01 0.456E-03 0.215E-04 0.298E-03 -.411E+02 -.658E+02 -.191E+02 0.452E+02 0.719E+02 0.210E+02 -.415E+01 -.616E+01 -.183E+01 0.456E-03 -.215E-04 0.298E-03 0.411E+02 -.658E+02 0.191E+02 -.452E+02 0.719E+02 -.210E+02 0.415E+01 -.616E+01 0.183E+01 -.456E-03 -.215E-04 -.298E-03 -.627E+02 -.191E+02 0.466E+02 0.698E+02 0.188E+02 -.501E+02 -.698E+01 0.281E+00 0.354E+01 0.858E-04 -.487E-03 0.115E-03 0.627E+02 -.191E+02 -.466E+02 -.698E+02 0.188E+02 0.501E+02 0.698E+01 0.281E+00 -.354E+01 -.858E-04 -.487E-03 -.115E-03 0.627E+02 0.191E+02 -.466E+02 -.698E+02 -.188E+02 0.501E+02 0.698E+01 -.281E+00 -.354E+01 -.858E-04 0.487E-03 -.115E-03 -.627E+02 0.191E+02 0.466E+02 0.698E+02 -.188E+02 -.501E+02 -.698E+01 -.281E+00 0.354E+01 0.858E-04 0.487E-03 0.115E-03 -.181E+02 -.456E+02 -.237E+02 0.193E+02 0.491E+02 0.306E+02 -.120E+01 -.353E+01 -.689E+01 0.108E-05 -.619E-03 0.581E-04 0.181E+02 -.456E+02 0.237E+02 -.193E+02 0.491E+02 -.306E+02 0.120E+01 -.353E+01 0.689E+01 -.110E-05 -.619E-03 -.581E-04 0.181E+02 0.456E+02 0.237E+02 -.193E+02 -.491E+02 -.306E+02 0.120E+01 0.353E+01 0.689E+01 -.108E-05 0.619E-03 -.581E-04 -.181E+02 0.456E+02 -.237E+02 0.193E+02 -.491E+02 0.306E+02 -.120E+01 0.353E+01 -.689E+01 0.110E-05 0.619E-03 0.581E-04 -.530E+02 0.261E+02 0.648E+02 0.587E+02 -.264E+02 -.711E+02 -.561E+01 0.256E+00 0.624E+01 -.303E-03 -.167E-03 -.376E-03 0.530E+02 0.261E+02 -.648E+02 -.587E+02 -.264E+02 0.711E+02 0.561E+01 0.256E+00 -.624E+01 0.303E-03 -.167E-03 0.376E-03 0.530E+02 -.261E+02 -.648E+02 -.587E+02 0.264E+02 0.711E+02 0.561E+01 -.256E+00 -.624E+01 0.303E-03 0.167E-03 0.376E-03 -.530E+02 -.261E+02 0.648E+02 0.587E+02 0.264E+02 -.711E+02 -.561E+01 -.256E+00 0.624E+01 -.303E-03 0.167E-03 -.376E-03 -.313E+02 0.512E+02 -.239E+02 0.341E+02 -.553E+02 0.302E+02 -.274E+01 0.413E+01 -.629E+01 -.252E-03 -.816E-04 -.640E-03 0.313E+02 0.512E+02 0.239E+02 -.341E+02 -.553E+02 -.302E+02 0.274E+01 0.413E+01 0.629E+01 0.252E-03 -.816E-04 0.640E-03 0.313E+02 -.512E+02 0.239E+02 -.341E+02 0.553E+02 -.302E+02 0.274E+01 -.413E+01 0.629E+01 0.252E-03 0.816E-04 0.640E-03 -.313E+02 -.512E+02 -.239E+02 0.341E+02 0.553E+02 0.302E+02 -.274E+01 -.413E+01 -.629E+01 -.252E-03 0.816E-04 -.640E-03 -.365E+01 0.801E+02 -.289E+01 0.443E+01 -.878E+02 0.227E+01 -.815E+00 0.767E+01 0.611E+00 -.384E-03 -.107E-03 -.728E-05 0.365E+01 0.801E+02 0.289E+01 -.443E+01 -.878E+02 -.227E+01 0.815E+00 0.767E+01 -.611E+00 0.384E-03 -.107E-03 0.729E-05 0.365E+01 -.801E+02 0.289E+01 -.443E+01 0.878E+02 -.227E+01 0.815E+00 -.767E+01 -.611E+00 0.384E-03 0.107E-03 0.728E-05 -.365E+01 -.801E+02 -.289E+01 0.443E+01 0.878E+02 0.227E+01 -.815E+00 -.767E+01 0.611E+00 -.384E-03 0.107E-03 -.729E-05 0.463E+02 -.968E+01 0.208E+02 -.530E+02 0.114E+02 -.246E+02 0.677E+01 -.170E+01 0.380E+01 -.368E-03 -.157E-03 0.461E-04 -.463E+02 -.968E+01 -.208E+02 0.530E+02 0.114E+02 0.246E+02 -.677E+01 -.170E+01 -.380E+01 0.368E-03 -.157E-03 -.461E-04 -.463E+02 0.968E+01 -.208E+02 0.530E+02 -.114E+02 0.246E+02 -.677E+01 0.170E+01 -.380E+01 0.368E-03 0.157E-03 -.461E-04 0.463E+02 0.968E+01 0.208E+02 -.530E+02 -.114E+02 -.246E+02 0.677E+01 0.170E+01 0.380E+01 -.368E-03 0.157E-03 0.461E-04 -.594E+02 0.129E-05 0.157E+02 0.665E+02 0.173E-06 -.182E+02 -.707E+01 0.521E-11 0.246E+01 0.393E-03 0.520E-08 -.912E-04 0.594E+02 -.129E-05 -.157E+02 -.665E+02 -.173E-06 0.182E+02 0.707E+01 -.521E-11 -.246E+01 -.393E-03 -.520E-08 0.912E-04 0.135E+02 -.322E-07 -.801E+02 -.139E+02 -.117E-07 0.883E+02 0.440E+00 -.172E-10 -.814E+01 0.287E-03 0.103E-07 -.602E-04 -.135E+02 0.322E-07 0.801E+02 0.139E+02 0.117E-07 -.883E+02 -.440E+00 0.172E-10 0.814E+01 -.287E-03 -.103E-07 0.602E-04 ----------------------------------------------------------------------------------------------- 0.144E-09 -.792E-10 -.710E-10 0.123E-12 -.169E-12 -.384E-12 -.125E-13 0.215E-13 0.195E-13 -.471E-10 -.188E-10 0.129E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42532 0.00000 3.85768 0.015618 -0.000000 -0.001860 5.54573 0.00000 5.47220 -0.015618 0.000000 0.001860 2.93733 0.00000 8.85714 -0.004182 0.000000 0.008772 16.03372 0.00000 0.47274 0.004182 -0.000000 -0.008772 23.00257 4.93676 7.77715 0.004455 0.004138 -0.003477 15.86314 4.93676 1.33571 -0.004455 0.004138 0.003477 5.91581 3.09351 1.44422 -0.004455 -0.004138 0.003477 13.05524 3.09351 7.88566 0.004455 -0.004138 -0.003477 9.48553 0.00000 4.66494 -0.000000 0.000000 0.000000 0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.51186 4.01514 4.71919 -0.000000 0.000000 0.000000 14.45919 4.01514 4.61068 -0.000000 0.000000 -0.000000 19.69981 4.01692 2.13746 0.000372 0.008937 -0.002121 19.16590 4.01692 6.97539 -0.000372 0.008937 0.002121 9.21857 4.01336 7.08390 -0.000372 -0.008937 0.002121 9.75248 4.01336 2.24597 0.000372 -0.008937 -0.002121 21.33003 5.28026 4.70570 -0.005924 0.005737 0.000811 17.53568 5.28026 4.40716 0.005924 0.005737 -0.000811 7.58835 2.75001 4.51567 0.005924 -0.005737 -0.000811 11.38270 2.75001 4.81421 -0.005924 -0.005737 0.000811 17.03919 2.75005 9.23411 0.019201 -0.004996 0.006992 21.82652 2.75005 -0.12126 -0.019201 -0.004996 -0.006992 11.87919 5.28023 -0.01275 -0.019201 0.004996 -0.006992 7.09186 5.28023 9.34262 0.019201 0.004996 0.006992 3.89220 0.00000 2.55512 0.006605 0.000000 0.011091 15.07886 0.00000 6.77475 -0.006605 -0.000000 -0.011091 2.25678 0.00000 5.78505 0.007429 -0.000000 -0.004966 16.71427 0.00000 3.54483 -0.007429 0.000000 0.004966 23.41468 6.23942 1.01958 -0.010476 0.007319 -0.012015 15.45104 6.23942 8.09327 0.010476 0.007319 0.012015 5.50371 1.79085 8.20178 0.010476 -0.007319 0.012015 13.46734 1.79085 1.12809 -0.010476 -0.007319 -0.012015 20.43758 3.86304 8.55714 0.003301 0.000865 -0.001079 18.42813 3.86304 0.55571 -0.003301 0.000865 0.001079 8.48080 4.16723 0.66422 -0.003301 -0.000865 0.001079 10.49025 4.16723 8.66565 0.003301 -0.000865 -0.001079 20.91991 4.17078 3.81702 0.004983 0.000727 0.005457 17.94581 4.17078 5.29583 -0.004983 0.000727 -0.005457 7.99848 3.85949 5.40434 -0.004983 -0.000727 -0.005457 10.97257 3.85949 3.92553 0.004983 -0.000727 0.005457 20.75140 5.09549 6.05064 0.004186 0.010625 0.004001 18.11432 5.09549 3.06222 -0.004186 0.010625 -0.004001 8.16699 2.93478 3.17073 -0.004186 -0.010625 -0.004001 10.80407 2.93478 6.15915 0.004186 -0.010625 0.004001 20.88402 6.59344 4.11669 0.004676 -0.002463 -0.000116 17.98169 6.59344 4.99617 -0.004676 -0.002463 0.000116 8.03436 1.43683 5.10468 -0.004676 0.002463 0.000116 10.93669 1.43683 4.22520 0.004676 0.002463 -0.000116 20.38483 1.45061 8.85121 -0.001017 -0.010605 -0.004208 18.48089 1.45061 0.26164 0.001017 -0.010605 0.004208 8.53356 6.57966 0.37015 0.001017 0.010605 0.004208 10.43750 6.57966 8.95972 -0.001017 0.010605 -0.004208 21.29048 2.95136 1.25745 -0.001731 -0.000478 -0.000079 17.57524 2.95136 7.85541 0.001731 -0.000478 0.000079 7.62791 5.07891 7.96392 0.001731 0.000478 0.000079 11.34314 5.07891 1.36596 -0.001731 0.000478 -0.000079 22.81754 5.35201 4.80429 -0.007830 0.002923 0.005662 16.04818 5.35201 4.30857 0.007830 0.002923 -0.005662 6.10085 2.67827 4.41708 0.007830 -0.002923 -0.005662 12.87021 2.67827 4.91280 -0.007830 -0.002923 0.005662 3.40194 2.69526 0.11495 -0.001640 -0.000690 -0.004217 15.56911 2.69526 9.21493 0.001640 -0.000690 0.004217 25.51644 5.33501 9.10642 0.001640 0.000690 0.004217 13.34927 5.33501 0.00644 -0.001640 0.000690 -0.004217 0.73075 0.00000 1.94459 -0.018932 0.000000 0.003823 18.24030 0.00000 7.38528 0.018932 -0.000000 -0.003823 10.01408 0.00000 6.62367 -0.014150 0.000000 0.001123 8.95697 0.00000 2.70620 0.014150 -0.000000 -0.001123 3.64670 2.74926 6.11498 0.014363 -0.004155 -0.015958 15.32436 2.74926 3.21489 -0.014363 -0.004155 0.015958 25.27169 5.28101 3.10638 -0.014363 0.004155 0.015958 13.59403 5.28101 6.00647 0.014363 0.004155 -0.015958 20.42272 5.84170 1.48670 -0.010318 0.010321 -0.018327 18.44300 5.84170 7.62615 0.010318 0.010321 0.018327 8.49566 2.18857 7.73466 0.010318 -0.010321 0.018327 10.47539 2.18857 1.59522 -0.010318 -0.010321 -0.018327 19.83096 2.20876 6.18102 -0.001498 0.001969 0.016648 19.03476 2.20876 2.93183 0.001498 0.001969 -0.016648 9.08743 5.82151 3.04034 0.001498 -0.001969 -0.016648 9.88362 5.82151 6.28953 -0.001498 -0.001969 0.016648 3.60310 2.99802 3.18712 0.008508 -0.005059 0.004762 15.36795 2.99802 6.14275 -0.008508 -0.005059 -0.004762 25.31528 5.03225 6.03424 -0.008508 0.005059 -0.004762 13.55043 5.03225 3.07861 0.008508 0.005059 0.004762 12.29349 0.00000 7.88651 -0.002536 0.000000 0.002083 6.67757 0.00000 1.44337 0.002536 -0.000000 -0.002083 1.69601 0.00000 2.13316 0.006074 -0.000000 -0.008005 17.27504 0.00000 7.19672 -0.006074 0.000000 0.008005 0.28678 0.00000 2.80874 -0.000849 0.000000 0.006164 18.68428 0.00000 6.52113 0.000849 -0.000000 -0.006164 10.93213 0.00000 7.02029 -0.003844 -0.000000 -0.007765 8.03893 0.00000 2.30959 0.003844 0.000000 0.007765 9.41896 0.00000 7.39147 0.004528 0.000000 0.008907 9.55210 0.00000 1.93840 -0.004528 -0.000000 -0.008907 4.27426 2.45321 6.84376 -0.009612 -0.000726 0.004568 14.69679 2.45321 2.48611 0.009612 -0.000726 -0.004568 24.64412 5.57706 2.37760 0.009612 0.000726 -0.004568 14.22159 5.57706 6.73525 -0.009612 0.000726 0.004568 3.12224 1.93877 5.88611 -0.005476 0.003285 -0.004639 15.84881 1.93877 3.44376 0.005476 0.003285 0.004639 25.79614 6.09150 3.33525 0.005476 -0.003285 0.004639 13.06958 6.09150 5.77760 -0.005476 -0.003285 -0.004639 21.31534 5.80916 1.06202 0.005393 -0.002314 -0.000842 17.55038 5.80916 8.05084 -0.005393 -0.002314 0.000842 7.60304 2.22111 8.15935 -0.005393 0.002314 0.000842 11.36801 2.22111 1.17053 0.005393 0.002314 -0.000842 20.59623 6.28407 2.35402 0.000194 -0.002976 -0.016596 18.26949 6.28407 6.75883 -0.000194 -0.002976 0.016596 8.32216 1.74620 6.86735 -0.000194 0.002976 0.016596 10.64890 1.74620 2.46253 0.000194 0.002976 -0.016596 20.49977 2.17444 5.47259 -0.005964 0.006633 -0.007868 18.36594 2.17444 3.64026 0.005964 0.006633 0.007868 8.41861 5.85583 3.74877 0.005964 -0.006633 0.007868 10.55244 5.85583 5.58110 -0.005964 -0.006633 -0.007868 20.19199 1.69895 6.94372 0.026303 -0.000644 -0.008027 18.67372 1.69895 2.16914 -0.026303 -0.000644 0.008027 8.72639 6.33132 2.27765 -0.026303 0.000644 0.008027 10.24466 6.33132 7.05223 0.026303 0.000644 -0.008027 3.69895 2.01696 3.10315 -0.003301 -0.007871 0.005442 15.27210 2.01696 6.22672 0.003301 -0.007871 -0.005442 25.21943 6.01331 6.11821 0.003301 0.007871 -0.005442 13.64629 6.01331 2.99464 -0.003301 0.007871 0.005442 22.65472 3.19670 2.49517 0.009670 0.015858 0.003872 16.21099 3.19670 6.61768 -0.009670 0.015858 -0.003872 6.26366 4.83357 6.72619 -0.009670 -0.015858 -0.003872 12.70739 4.83357 2.60368 0.009670 -0.015858 0.003872 13.24048 0.00000 7.58888 0.004632 -0.000000 -0.004745 5.73057 0.00000 1.74099 -0.004632 0.000000 0.004745 12.26820 0.00000 8.86708 0.004559 -0.000000 -0.000405 6.70285 0.00000 0.46280 -0.004559 0.000000 0.000405 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7397861125 eV energy without entropy= -689.7397861125 energy(sigma->0) = -689.73978611 d Force = 0.4649321E-03[ 0.291E-03, 0.639E-03] d Energy = 0.5525454E-03-0.876E-04 d Force = 0.1025280E+01[ 0.102E+01, 0.103E+01] d Ewald = 0.5461000E+00 0.479E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000553 1 .order -0.000548 -0.000744 -0.000352 (g-gl).g = 0.139E-02 g.g = 0.273E-02 gl.gl = 0.932E-02 g(Force) = 0.228E-02 g(Stress)= 0.451E-03 ortho = 0.127E-04 gamma = 0.14899 trial = 0.27279 opt step = 0.51745 (harmonic = 0.51745) maximal distance =0.00181850 next E = -689.739940 (d E = -0.00071) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.5974463E-03 (-0.4990755E-02) number of electron 560.0000021 magnetization augmentation part 35.0913155 magnetization free energy = -0.677364951347E+03 energy without entropy= -0.677364951347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9380276E-04 (-0.1386031E-03) number of electron 560.0000021 magnetization augmentation part 35.0902763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1110 1.1110 free energy = -0.677365045150E+03 energy without entropy= -0.677365045150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1773617E-04 (-0.5271838E-05) number of electron 560.0000021 magnetization augmentation part 35.0898106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4330 1.0998 1.7661 free energy = -0.677365027414E+03 energy without entropy= -0.677365027414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4907866E-05 (-0.1959676E-05) number of electron 560.0000021 magnetization augmentation part 35.0898106 magnetization free energy = -0.677365022506E+03 energy without entropy= -0.677365022506E+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 -35.4943 2 -35.4943 3 -35.1122 4 -35.1122 5 -35.0359 6 -35.0359 7 -35.0359 8 -35.0359 9 -39.1215 10 -39.1718 11 -39.0464 12 -39.0464 13 -39.0279 14 -39.0279 15 -39.0279 16 -39.0279 17 -95.1357 18 -95.1357 19 -95.1357 20 -95.1357 21 -94.8460 22 -94.8460 23 -94.8460 24 -94.8460 25 -93.8655 26 -93.8655 27 -93.3189 28 -93.3189 29 -93.2323 30 -93.2323 31 -93.2323 32 -93.2323 33 -74.4076 34 -74.4076 35 -74.4076 36 -74.4076 37 -74.6333 38 -74.6333 39 -74.6333 40 -74.6333 41 -74.6185 42 -74.6185 43 -74.6185 44 -74.6185 45 -74.8144 46 -74.8144 47 -74.8144 48 -74.8144 49 -74.5735 50 -74.5735 51 -74.5735 52 -74.5735 53 -74.5085 54 -74.5085 55 -74.5085 56 -74.5085 57 -74.7095 58 -74.7095 59 -74.7095 60 -74.7095 61 -74.1798 62 -74.1798 63 -74.1798 64 -74.1798 65 -75.2072 66 -75.2072 67 -74.8734 68 -74.8734 69 -75.0858 70 -75.0858 71 -75.0858 72 -75.0858 73 -74.8292 74 -74.8292 75 -74.8292 76 -74.8292 77 -75.3399 78 -75.3399 79 -75.3399 80 -75.3399 81 -75.1053 82 -75.1053 83 -75.1053 84 -75.1053 85 -75.0711 86 -75.0711 87 -38.7196 88 -38.7196 89 -39.1192 90 -39.1192 91 -38.0165 92 -38.0165 93 -38.9524 94 -38.9524 95 -38.2326 96 -38.2326 97 -38.2326 98 -38.2326 99 -38.5585 100 -38.5585 101 -38.5585 102 -38.5585 103 -38.2321 104 -38.2321 105 -38.2321 106 -38.2321 107 -38.4656 108 -38.4656 109 -38.4656 110 -38.4656 111 -39.0931 112 -39.0931 113 -39.0931 114 -39.0931 115 -38.8052 116 -38.8052 117 -38.8052 118 -38.8052 119 -38.6010 120 -38.6010 121 -38.6010 122 -38.6010 123 -38.4429 124 -38.4429 125 -38.4429 126 -38.4429 127 -38.5766 128 -38.5766 129 -38.7443 130 -38.7443 E-fermi : -0.2419 XC(G=0): -8.5449 alpha+bet : -7.7323 Fermi energy: -0.2418876563 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2116 2.00000 2 -28.2116 2.00000 3 -27.8475 2.00000 4 -27.8475 2.00000 5 -27.7665 2.00000 6 -27.7665 2.00000 7 -27.7601 2.00000 8 -27.7601 2.00000 9 -23.5616 2.00000 10 -23.5529 2.00000 11 -23.4960 2.00000 12 -23.4932 2.00000 13 -23.2503 2.00000 14 -23.2447 2.00000 15 -23.1907 2.00000 16 -23.1862 2.00000 17 -20.1065 2.00000 18 -20.0758 2.00000 19 -20.0492 2.00000 20 -20.0181 2.00000 21 -19.9273 2.00000 22 -19.9069 2.00000 23 -19.8823 2.00000 24 -19.8782 2.00000 25 -19.8518 2.00000 26 -19.8303 2.00000 27 -19.7839 2.00000 28 -19.7820 2.00000 29 -19.7006 2.00000 30 -19.6967 2.00000 31 -19.6759 2.00000 32 -19.6641 2.00000 33 -19.6616 2.00000 34 -19.6437 2.00000 35 -19.6333 2.00000 36 -19.6254 2.00000 37 -19.4146 2.00000 38 -19.3776 2.00000 39 -19.3700 2.00000 40 -19.3588 2.00000 41 -19.3266 2.00000 42 -19.3266 2.00000 43 -19.3003 2.00000 44 -19.2960 2.00000 45 -19.2847 2.00000 46 -19.2758 2.00000 47 -19.2248 2.00000 48 -19.2131 2.00000 49 -19.1890 2.00000 50 -19.1497 2.00000 51 -19.0924 2.00000 52 -19.0725 2.00000 53 -19.0674 2.00000 54 -19.0572 2.00000 55 -19.0087 2.00000 56 -19.0072 2.00000 57 -19.0061 2.00000 58 -18.9932 2.00000 59 -18.9653 2.00000 60 -18.9417 2.00000 61 -18.9074 2.00000 62 -18.8797 2.00000 63 -13.5228 2.00000 64 -13.5215 2.00000 65 -12.9875 2.00000 66 -12.9825 2.00000 67 -12.9021 2.00000 68 -12.9000 2.00000 69 -12.8527 2.00000 70 -12.8500 2.00000 71 -11.7134 2.00000 72 -11.7133 2.00000 73 -11.7128 2.00000 74 -11.7109 2.00000 75 -11.6860 2.00000 76 -11.6859 2.00000 77 -11.3817 2.00000 78 -11.3760 2.00000 79 -11.3555 2.00000 80 -11.3548 2.00000 81 -11.3490 2.00000 82 -11.3479 2.00000 83 -11.3350 2.00000 84 -11.3346 2.00000 85 -11.3087 2.00000 86 -11.3068 2.00000 87 -11.2815 2.00000 88 -11.2772 2.00000 89 -11.2553 2.00000 90 -11.2524 2.00000 91 -11.2516 2.00000 92 -11.2499 2.00000 93 -11.2407 2.00000 94 -11.2385 2.00000 95 -9.6032 2.00000 96 -9.4354 2.00000 97 -9.3976 2.00000 98 -9.2322 2.00000 99 -9.2322 2.00000 100 -8.9964 2.00000 101 -8.9865 2.00000 102 -8.8381 2.00000 103 -8.1538 2.00000 104 -8.0173 2.00000 105 -7.9482 2.00000 106 -7.8609 2.00000 107 -7.8596 2.00000 108 -7.8293 2.00000 109 -7.7796 2.00000 110 -7.7534 2.00000 111 -7.7320 2.00000 112 -7.6502 2.00000 113 -7.6272 2.00000 114 -7.5984 2.00000 115 -7.5914 2.00000 116 -7.5792 2.00000 117 -7.5298 2.00000 118 -7.4902 2.00000 119 -7.4603 2.00000 120 -7.4476 2.00000 121 -7.3960 2.00000 122 -7.3167 2.00000 123 -7.3096 2.00000 124 -7.2082 2.00000 125 -7.1335 2.00000 126 -7.1233 2.00000 127 -7.0980 2.00000 128 -7.0079 2.00000 129 -6.9201 2.00000 130 -6.8733 2.00000 131 -6.7773 2.00000 132 -6.7703 2.00000 133 -6.7476 2.00000 134 -6.7224 2.00000 135 -6.6782 2.00000 136 -6.6423 2.00000 137 -6.5159 2.00000 138 -6.5145 2.00000 139 -6.5129 2.00000 140 -6.3886 2.00000 141 -6.3671 2.00000 142 -6.3624 2.00000 143 -6.2415 2.00000 144 -6.2326 2.00000 145 -6.0828 2.00000 146 -6.0795 2.00000 147 -5.8947 2.00000 148 -5.8551 2.00000 149 -5.4941 2.00000 150 -5.4599 2.00000 151 -5.3239 2.00000 152 -5.3026 2.00000 153 -5.0918 2.00000 154 -5.0436 2.00000 155 -5.0274 2.00000 156 -4.9785 2.00000 157 -4.9708 2.00000 158 -4.8139 2.00000 159 -4.7225 2.00000 160 -4.7040 2.00000 161 -4.6977 2.00000 162 -4.5952 2.00000 163 -4.5807 2.00000 164 -4.5412 2.00000 165 -4.4769 2.00000 166 -4.4481 2.00000 167 -4.2900 2.00000 168 -4.2763 2.00000 169 -3.9422 2.00000 170 -3.8534 2.00000 171 -3.8293 2.00000 172 -3.7962 2.00000 173 -3.7599 2.00000 174 -3.7308 2.00000 175 -3.6563 2.00000 176 -3.6192 2.00000 177 -3.6152 2.00000 178 -3.5775 2.00000 179 -3.5403 2.00000 180 -3.4902 2.00000 181 -3.4043 2.00000 182 -3.3926 2.00000 183 -3.3876 2.00000 184 -3.3772 2.00000 185 -3.3350 2.00000 186 -3.3193 2.00000 187 -3.2962 2.00000 188 -3.2648 2.00000 189 -3.2580 2.00000 190 -3.2363 2.00000 191 -3.1800 2.00000 192 -3.1314 2.00000 193 -3.1143 2.00000 194 -3.0925 2.00000 195 -3.0528 2.00000 196 -2.9852 2.00000 197 -2.9706 2.00000 198 -2.9616 2.00000 199 -2.9440 2.00000 200 -2.8891 2.00000 201 -2.8711 2.00000 202 -2.8087 2.00000 203 -2.7330 2.00000 204 -2.7293 2.00000 205 -2.7175 2.00000 206 -2.6849 2.00000 207 -2.6703 2.00000 208 -2.6553 2.00000 209 -2.5449 2.00000 210 -2.5264 2.00000 211 -2.4368 2.00000 212 -2.4016 2.00000 213 -2.4007 2.00000 214 -2.3920 2.00000 215 -2.3426 2.00000 216 -2.3285 2.00000 217 -2.3137 2.00000 218 -2.2459 2.00000 219 -2.2258 2.00000 220 -2.1575 2.00000 221 -2.0789 2.00000 222 -2.0660 2.00000 223 -2.0607 2.00000 224 -1.9229 2.00000 225 -1.9228 2.00000 226 -1.9085 2.00000 227 -1.8914 2.00000 228 -1.8735 2.00000 229 -1.6861 2.00000 230 -1.6847 2.00000 231 -1.6801 2.00000 232 -1.6636 2.00000 233 -1.6281 2.00000 234 -1.6197 2.00000 235 -1.5674 2.00000 236 -1.5282 2.00000 237 -1.4337 2.00000 238 -1.4207 2.00000 239 -1.4104 2.00000 240 -1.3568 2.00000 241 -1.3250 2.00000 242 -1.3149 2.00000 243 -1.3096 2.00000 244 -1.3058 2.00000 245 -1.2686 2.00000 246 -1.2239 2.00000 247 -1.2176 2.00000 248 -1.1989 2.00000 249 -1.1947 2.00000 250 -1.1782 2.00000 251 -1.1433 2.00000 252 -1.1079 2.00000 253 -1.1011 2.00000 254 -1.0836 2.00000 255 -1.0780 2.00000 256 -1.0609 2.00000 257 -1.0427 2.00000 258 -1.0298 2.00000 259 -1.0120 2.00000 260 -1.0064 2.00000 261 -0.9904 2.00000 262 -0.9844 2.00000 263 -0.9840 2.00000 264 -0.9828 2.00000 265 -0.9664 2.00000 266 -0.9523 2.00000 267 -0.8983 2.00000 268 -0.8948 2.00000 269 -0.8681 2.00000 270 -0.8502 2.00000 271 -0.8097 2.00000 272 -0.8086 2.00000 273 -0.8030 2.00000 274 -0.7698 2.00000 275 -0.7024 2.00000 276 -0.6985 2.00000 277 -0.6958 2.00000 278 -0.6940 2.00000 279 -0.5020 2.00000 280 -0.4912 2.00000 281 4.4667 0.00000 282 5.5963 0.00000 283 5.7851 0.00000 284 6.0929 0.00000 285 6.1999 0.00000 286 6.3734 0.00000 287 6.4259 0.00000 288 6.4994 0.00000 289 6.6385 0.00000 290 6.7243 0.00000 291 6.8417 0.00000 292 6.9256 0.00000 293 6.9922 0.00000 294 7.0191 0.00000 295 7.1535 0.00000 296 7.1857 0.00000 297 7.1913 0.00000 298 7.2611 0.00000 299 7.4071 0.00000 300 7.4882 0.00000 301 7.4903 0.00000 302 7.5023 0.00000 303 7.5844 0.00000 304 7.5880 0.00000 305 7.5994 0.00000 306 7.6249 0.00000 307 7.6293 0.00000 308 7.7290 0.00000 309 7.7740 0.00000 310 7.7894 0.00000 311 7.8228 0.00000 312 7.8315 0.00000 313 7.8562 0.00000 314 7.9447 0.00000 315 7.9472 0.00000 316 7.9491 0.00000 317 8.0017 0.00000 318 8.0037 0.00000 319 8.0309 0.00000 320 8.0713 0.00000 321 8.0754 0.00000 322 8.1214 0.00000 323 8.1494 0.00000 324 8.2241 0.00000 325 8.2620 0.00000 326 8.2654 0.00000 327 8.2784 0.00000 328 8.2918 0.00000 329 8.3687 0.00000 330 8.4125 0.00000 331 8.4608 0.00000 332 8.4941 0.00000 333 8.5026 0.00000 334 8.5245 0.00000 335 8.5254 0.00000 336 8.5737 0.00000 337 8.6029 0.00000 338 8.6086 0.00000 339 8.7079 0.00000 340 8.7303 0.00000 341 8.7385 0.00000 342 8.7553 0.00000 343 8.7761 0.00000 344 8.8011 0.00000 345 8.8152 0.00000 346 8.8636 0.00000 347 8.9034 0.00000 348 8.9485 0.00000 349 8.9524 0.00000 350 9.0411 0.00000 351 9.0445 0.00000 352 9.0467 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2116 2.00000 2 -28.2116 2.00000 3 -27.8475 2.00000 4 -27.8475 2.00000 5 -27.7665 2.00000 6 -27.7665 2.00000 7 -27.7601 2.00000 8 -27.7601 2.00000 9 -23.5609 2.00000 10 -23.5537 2.00000 11 -23.4968 2.00000 12 -23.4924 2.00000 13 -23.2507 2.00000 14 -23.2443 2.00000 15 -23.1902 2.00000 16 -23.1867 2.00000 17 -20.1063 2.00000 18 -20.0754 2.00000 19 -20.0495 2.00000 20 -20.0190 2.00000 21 -19.9257 2.00000 22 -19.9059 2.00000 23 -19.8818 2.00000 24 -19.8800 2.00000 25 -19.8523 2.00000 26 -19.8303 2.00000 27 -19.7839 2.00000 28 -19.7830 2.00000 29 -19.6989 2.00000 30 -19.6981 2.00000 31 -19.6796 2.00000 32 -19.6630 2.00000 33 -19.6580 2.00000 34 -19.6413 2.00000 35 -19.6378 2.00000 36 -19.6240 2.00000 37 -19.4120 2.00000 38 -19.3798 2.00000 39 -19.3701 2.00000 40 -19.3604 2.00000 41 -19.3313 2.00000 42 -19.3225 2.00000 43 -19.2993 2.00000 44 -19.2973 2.00000 45 -19.2842 2.00000 46 -19.2733 2.00000 47 -19.2316 2.00000 48 -19.2093 2.00000 49 -19.1820 2.00000 50 -19.1550 2.00000 51 -19.0914 2.00000 52 -19.0727 2.00000 53 -19.0671 2.00000 54 -19.0582 2.00000 55 -19.0086 2.00000 56 -19.0075 2.00000 57 -19.0063 2.00000 58 -18.9925 2.00000 59 -18.9654 2.00000 60 -18.9415 2.00000 61 -18.9073 2.00000 62 -18.8800 2.00000 63 -13.5221 2.00000 64 -13.5221 2.00000 65 -12.9853 2.00000 66 -12.9848 2.00000 67 -12.9013 2.00000 68 -12.9010 2.00000 69 -12.8514 2.00000 70 -12.8509 2.00000 71 -11.7137 2.00000 72 -11.7133 2.00000 73 -11.7121 2.00000 74 -11.7114 2.00000 75 -11.6860 2.00000 76 -11.6859 2.00000 77 -11.3795 2.00000 78 -11.3793 2.00000 79 -11.3561 2.00000 80 -11.3560 2.00000 81 -11.3458 2.00000 82 -11.3456 2.00000 83 -11.3368 2.00000 84 -11.3363 2.00000 85 -11.3075 2.00000 86 -11.3075 2.00000 87 -11.2793 2.00000 88 -11.2792 2.00000 89 -11.2540 2.00000 90 -11.2536 2.00000 91 -11.2513 2.00000 92 -11.2511 2.00000 93 -11.2395 2.00000 94 -11.2394 2.00000 95 -9.5921 2.00000 96 -9.4639 2.00000 97 -9.3830 2.00000 98 -9.2656 2.00000 99 -9.1713 2.00000 100 -9.0483 2.00000 101 -8.9565 2.00000 102 -8.8428 2.00000 103 -8.1446 2.00000 104 -8.0192 2.00000 105 -7.9777 2.00000 106 -7.8592 2.00000 107 -7.8421 2.00000 108 -7.8257 2.00000 109 -7.7705 2.00000 110 -7.7705 2.00000 111 -7.6959 2.00000 112 -7.6926 2.00000 113 -7.6113 2.00000 114 -7.5980 2.00000 115 -7.5712 2.00000 116 -7.5615 2.00000 117 -7.5291 2.00000 118 -7.5247 2.00000 119 -7.4548 2.00000 120 -7.4455 2.00000 121 -7.3842 2.00000 122 -7.3273 2.00000 123 -7.2796 2.00000 124 -7.2240 2.00000 125 -7.1472 2.00000 126 -7.1280 2.00000 127 -7.1016 2.00000 128 -7.0883 2.00000 129 -6.8581 2.00000 130 -6.8446 2.00000 131 -6.8100 2.00000 132 -6.7718 2.00000 133 -6.7368 2.00000 134 -6.6852 2.00000 135 -6.6793 2.00000 136 -6.6393 2.00000 137 -6.5624 2.00000 138 -6.5207 2.00000 139 -6.4943 2.00000 140 -6.3853 2.00000 141 -6.3740 2.00000 142 -6.3612 2.00000 143 -6.2368 2.00000 144 -6.2347 2.00000 145 -6.0890 2.00000 146 -6.0711 2.00000 147 -5.8868 2.00000 148 -5.8635 2.00000 149 -5.4835 2.00000 150 -5.4665 2.00000 151 -5.3442 2.00000 152 -5.2991 2.00000 153 -5.0702 2.00000 154 -5.0534 2.00000 155 -5.0303 2.00000 156 -4.9854 2.00000 157 -4.9031 2.00000 158 -4.8698 2.00000 159 -4.7249 2.00000 160 -4.7208 2.00000 161 -4.6349 2.00000 162 -4.6151 2.00000 163 -4.5725 2.00000 164 -4.5565 2.00000 165 -4.4751 2.00000 166 -4.4676 2.00000 167 -4.2980 2.00000 168 -4.2722 2.00000 169 -3.9521 2.00000 170 -3.8679 2.00000 171 -3.8084 2.00000 172 -3.7937 2.00000 173 -3.7552 2.00000 174 -3.7278 2.00000 175 -3.6747 2.00000 176 -3.6579 2.00000 177 -3.5797 2.00000 178 -3.5722 2.00000 179 -3.5428 2.00000 180 -3.5117 2.00000 181 -3.3981 2.00000 182 -3.3954 2.00000 183 -3.3728 2.00000 184 -3.3627 2.00000 185 -3.3161 2.00000 186 -3.3148 2.00000 187 -3.3001 2.00000 188 -3.2884 2.00000 189 -3.2516 2.00000 190 -3.2334 2.00000 191 -3.1882 2.00000 192 -3.1136 2.00000 193 -3.1074 2.00000 194 -3.0788 2.00000 195 -3.0556 2.00000 196 -3.0203 2.00000 197 -3.0122 2.00000 198 -2.9653 2.00000 199 -2.9237 2.00000 200 -2.8660 2.00000 201 -2.8403 2.00000 202 -2.8269 2.00000 203 -2.7236 2.00000 204 -2.7232 2.00000 205 -2.7034 2.00000 206 -2.6903 2.00000 207 -2.6757 2.00000 208 -2.6602 2.00000 209 -2.5540 2.00000 210 -2.5202 2.00000 211 -2.4273 2.00000 212 -2.4247 2.00000 213 -2.3759 2.00000 214 -2.3724 2.00000 215 -2.3391 2.00000 216 -2.3295 2.00000 217 -2.3273 2.00000 218 -2.2801 2.00000 219 -2.2361 2.00000 220 -2.1360 2.00000 221 -2.0814 2.00000 222 -2.0681 2.00000 223 -2.0504 2.00000 224 -1.9330 2.00000 225 -1.9276 2.00000 226 -1.9022 2.00000 227 -1.8948 2.00000 228 -1.8818 2.00000 229 -1.6838 2.00000 230 -1.6807 2.00000 231 -1.6688 2.00000 232 -1.6530 2.00000 233 -1.6461 2.00000 234 -1.5979 2.00000 235 -1.5515 2.00000 236 -1.5488 2.00000 237 -1.4434 2.00000 238 -1.4293 2.00000 239 -1.4057 2.00000 240 -1.3472 2.00000 241 -1.3469 2.00000 242 -1.3212 2.00000 243 -1.2938 2.00000 244 -1.2897 2.00000 245 -1.2596 2.00000 246 -1.2385 2.00000 247 -1.2231 2.00000 248 -1.2224 2.00000 249 -1.1862 2.00000 250 -1.1563 2.00000 251 -1.1490 2.00000 252 -1.1140 2.00000 253 -1.1098 2.00000 254 -1.1061 2.00000 255 -1.0692 2.00000 256 -1.0670 2.00000 257 -1.0590 2.00000 258 -1.0212 2.00000 259 -1.0106 2.00000 260 -0.9987 2.00000 261 -0.9920 2.00000 262 -0.9769 2.00000 263 -0.9680 2.00000 264 -0.9659 2.00000 265 -0.9423 2.00000 266 -0.9283 2.00000 267 -0.9183 2.00000 268 -0.9011 2.00000 269 -0.8806 2.00000 270 -0.8598 2.00000 271 -0.8414 2.00000 272 -0.8094 2.00000 273 -0.8070 2.00000 274 -0.7648 2.00000 275 -0.7152 2.00000 276 -0.7070 2.00000 277 -0.6977 2.00000 278 -0.6472 2.00000 279 -0.5107 2.00000 280 -0.4998 2.00000 281 4.8141 0.00000 282 4.9818 0.00000 283 5.8974 0.00000 284 5.9681 0.00000 285 6.2357 0.00000 286 6.4121 0.00000 287 6.4455 0.00000 288 6.5563 0.00000 289 6.6937 0.00000 290 6.8082 0.00000 291 6.9293 0.00000 292 7.0152 0.00000 293 7.0682 0.00000 294 7.0844 0.00000 295 7.1020 0.00000 296 7.2242 0.00000 297 7.2313 0.00000 298 7.3448 0.00000 299 7.3524 0.00000 300 7.3677 0.00000 301 7.4351 0.00000 302 7.4497 0.00000 303 7.5437 0.00000 304 7.6017 0.00000 305 7.6154 0.00000 306 7.6487 0.00000 307 7.6887 0.00000 308 7.7037 0.00000 309 7.7154 0.00000 310 7.7712 0.00000 311 7.7888 0.00000 312 7.8117 0.00000 313 7.8398 0.00000 314 7.8639 0.00000 315 7.8896 0.00000 316 7.9403 0.00000 317 7.9636 0.00000 318 8.0119 0.00000 319 8.0407 0.00000 320 8.0648 0.00000 321 8.1061 0.00000 322 8.1472 0.00000 323 8.1600 0.00000 324 8.2058 0.00000 325 8.2663 0.00000 326 8.2727 0.00000 327 8.2947 0.00000 328 8.3125 0.00000 329 8.3626 0.00000 330 8.3714 0.00000 331 8.3918 0.00000 332 8.4481 0.00000 333 8.4793 0.00000 334 8.5181 0.00000 335 8.5540 0.00000 336 8.6026 0.00000 337 8.6077 0.00000 338 8.6501 0.00000 339 8.6742 0.00000 340 8.7439 0.00000 341 8.7568 0.00000 342 8.7597 0.00000 343 8.7801 0.00000 344 8.8056 0.00000 345 8.8254 0.00000 346 8.8550 0.00000 347 8.9335 0.00000 348 8.9681 0.00000 349 8.9753 0.00000 350 9.0038 0.00000 351 9.0195 0.00000 352 9.0593 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2116 2.00000 2 -28.2116 2.00000 3 -27.8475 2.00000 4 -27.8475 2.00000 5 -27.7665 2.00000 6 -27.7665 2.00000 7 -27.7601 2.00000 8 -27.7601 2.00000 9 -23.5601 2.00000 10 -23.5544 2.00000 11 -23.4976 2.00000 12 -23.4916 2.00000 13 -23.2511 2.00000 14 -23.2438 2.00000 15 -23.1898 2.00000 16 -23.1871 2.00000 17 -20.1067 2.00000 18 -20.0755 2.00000 19 -20.0490 2.00000 20 -20.0184 2.00000 21 -19.9243 2.00000 22 -19.9066 2.00000 23 -19.8822 2.00000 24 -19.8805 2.00000 25 -19.8530 2.00000 26 -19.8295 2.00000 27 -19.7859 2.00000 28 -19.7820 2.00000 29 -19.6995 2.00000 30 -19.6968 2.00000 31 -19.6825 2.00000 32 -19.6614 2.00000 33 -19.6540 2.00000 34 -19.6442 2.00000 35 -19.6389 2.00000 36 -19.6226 2.00000 37 -19.4091 2.00000 38 -19.3816 2.00000 39 -19.3704 2.00000 40 -19.3618 2.00000 41 -19.3363 2.00000 42 -19.3184 2.00000 43 -19.3016 2.00000 44 -19.2940 2.00000 45 -19.2843 2.00000 46 -19.2717 2.00000 47 -19.2380 2.00000 48 -19.2022 2.00000 49 -19.1777 2.00000 50 -19.1610 2.00000 51 -19.0923 2.00000 52 -19.0725 2.00000 53 -19.0670 2.00000 54 -19.0579 2.00000 55 -19.0084 2.00000 56 -19.0082 2.00000 57 -19.0064 2.00000 58 -18.9916 2.00000 59 -18.9656 2.00000 60 -18.9413 2.00000 61 -18.9073 2.00000 62 -18.8802 2.00000 63 -13.5228 2.00000 64 -13.5215 2.00000 65 -12.9871 2.00000 66 -12.9830 2.00000 67 -12.9016 2.00000 68 -12.9003 2.00000 69 -12.8530 2.00000 70 -12.8495 2.00000 71 -11.7139 2.00000 72 -11.7131 2.00000 73 -11.7121 2.00000 74 -11.7116 2.00000 75 -11.6861 2.00000 76 -11.6858 2.00000 77 -11.3815 2.00000 78 -11.3764 2.00000 79 -11.3559 2.00000 80 -11.3545 2.00000 81 -11.3496 2.00000 82 -11.3473 2.00000 83 -11.3355 2.00000 84 -11.3346 2.00000 85 -11.3083 2.00000 86 -11.3077 2.00000 87 -11.2816 2.00000 88 -11.2769 2.00000 89 -11.2557 2.00000 90 -11.2524 2.00000 91 -11.2518 2.00000 92 -11.2495 2.00000 93 -11.2408 2.00000 94 -11.2385 2.00000 95 -9.6030 2.00000 96 -9.4297 2.00000 97 -9.3889 2.00000 98 -9.2468 2.00000 99 -9.2071 2.00000 100 -9.0316 2.00000 101 -9.0187 2.00000 102 -8.7920 2.00000 103 -8.1462 2.00000 104 -8.0250 2.00000 105 -7.9635 2.00000 106 -7.8768 2.00000 107 -7.8532 2.00000 108 -7.8237 2.00000 109 -7.7752 2.00000 110 -7.7512 2.00000 111 -7.7480 2.00000 112 -7.6155 2.00000 113 -7.6067 2.00000 114 -7.6064 2.00000 115 -7.5863 2.00000 116 -7.5721 2.00000 117 -7.5205 2.00000 118 -7.5032 2.00000 119 -7.4578 2.00000 120 -7.4314 2.00000 121 -7.3800 2.00000 122 -7.3558 2.00000 123 -7.3243 2.00000 124 -7.2297 2.00000 125 -7.1244 2.00000 126 -7.1143 2.00000 127 -7.1034 2.00000 128 -7.0314 2.00000 129 -6.9513 2.00000 130 -6.8815 2.00000 131 -6.7499 2.00000 132 -6.7434 2.00000 133 -6.7385 2.00000 134 -6.6909 2.00000 135 -6.6597 2.00000 136 -6.6524 2.00000 137 -6.5708 2.00000 138 -6.5260 2.00000 139 -6.5027 2.00000 140 -6.3794 2.00000 141 -6.3730 2.00000 142 -6.3541 2.00000 143 -6.2457 2.00000 144 -6.2290 2.00000 145 -6.0981 2.00000 146 -6.0598 2.00000 147 -5.8790 2.00000 148 -5.8722 2.00000 149 -5.5146 2.00000 150 -5.4162 2.00000 151 -5.3651 2.00000 152 -5.2959 2.00000 153 -5.0883 2.00000 154 -5.0650 2.00000 155 -4.9929 2.00000 156 -4.9861 2.00000 157 -4.9257 2.00000 158 -4.8242 2.00000 159 -4.7669 2.00000 160 -4.7124 2.00000 161 -4.6408 2.00000 162 -4.6096 2.00000 163 -4.5963 2.00000 164 -4.5138 2.00000 165 -4.4870 2.00000 166 -4.4756 2.00000 167 -4.3024 2.00000 168 -4.2693 2.00000 169 -3.9670 2.00000 170 -3.8447 2.00000 171 -3.8303 2.00000 172 -3.7900 2.00000 173 -3.7537 2.00000 174 -3.7464 2.00000 175 -3.6508 2.00000 176 -3.6269 2.00000 177 -3.6115 2.00000 178 -3.5560 2.00000 179 -3.5340 2.00000 180 -3.5277 2.00000 181 -3.4302 2.00000 182 -3.3968 2.00000 183 -3.3704 2.00000 184 -3.3618 2.00000 185 -3.3276 2.00000 186 -3.3063 2.00000 187 -3.2895 2.00000 188 -3.2809 2.00000 189 -3.2406 2.00000 190 -3.2287 2.00000 191 -3.1902 2.00000 192 -3.1449 2.00000 193 -3.1185 2.00000 194 -3.0683 2.00000 195 -3.0435 2.00000 196 -3.0099 2.00000 197 -2.9932 2.00000 198 -2.9465 2.00000 199 -2.9315 2.00000 200 -2.8600 2.00000 201 -2.8547 2.00000 202 -2.8042 2.00000 203 -2.7338 2.00000 204 -2.7246 2.00000 205 -2.7206 2.00000 206 -2.6896 2.00000 207 -2.6817 2.00000 208 -2.6449 2.00000 209 -2.5653 2.00000 210 -2.5136 2.00000 211 -2.4510 2.00000 212 -2.4128 2.00000 213 -2.3694 2.00000 214 -2.3612 2.00000 215 -2.3460 2.00000 216 -2.3433 2.00000 217 -2.3295 2.00000 218 -2.2309 2.00000 219 -2.2177 2.00000 220 -2.1736 2.00000 221 -2.0787 2.00000 222 -2.0638 2.00000 223 -2.0589 2.00000 224 -1.9407 2.00000 225 -1.9333 2.00000 226 -1.9190 2.00000 227 -1.8961 2.00000 228 -1.8742 2.00000 229 -1.6840 2.00000 230 -1.6715 2.00000 231 -1.6712 2.00000 232 -1.6571 2.00000 233 -1.6460 2.00000 234 -1.5969 2.00000 235 -1.5469 2.00000 236 -1.5455 2.00000 237 -1.4466 2.00000 238 -1.4239 2.00000 239 -1.4115 2.00000 240 -1.3749 2.00000 241 -1.3519 2.00000 242 -1.3050 2.00000 243 -1.2987 2.00000 244 -1.2979 2.00000 245 -1.2638 2.00000 246 -1.2437 2.00000 247 -1.2020 2.00000 248 -1.1986 2.00000 249 -1.1970 2.00000 250 -1.1603 2.00000 251 -1.1473 2.00000 252 -1.1233 2.00000 253 -1.1130 2.00000 254 -1.0965 2.00000 255 -1.0698 2.00000 256 -1.0459 2.00000 257 -1.0449 2.00000 258 -1.0349 2.00000 259 -1.0166 2.00000 260 -1.0134 2.00000 261 -1.0082 2.00000 262 -0.9972 2.00000 263 -0.9555 2.00000 264 -0.9501 2.00000 265 -0.9410 2.00000 266 -0.9270 2.00000 267 -0.9269 2.00000 268 -0.8821 2.00000 269 -0.8654 2.00000 270 -0.8510 2.00000 271 -0.8481 2.00000 272 -0.8325 2.00000 273 -0.8085 2.00000 274 -0.7650 2.00000 275 -0.7204 2.00000 276 -0.7045 2.00000 277 -0.6971 2.00000 278 -0.6542 2.00000 279 -0.5077 2.00000 280 -0.4928 2.00000 281 5.0010 0.00000 282 5.1809 0.00000 283 5.2551 0.00000 284 5.7804 0.00000 285 6.3511 0.00000 286 6.4332 0.00000 287 6.6485 0.00000 288 6.7119 0.00000 289 6.7837 0.00000 290 6.8832 0.00000 291 6.9107 0.00000 292 6.9491 0.00000 293 7.0604 0.00000 294 7.1632 0.00000 295 7.1779 0.00000 296 7.1892 0.00000 297 7.2154 0.00000 298 7.2795 0.00000 299 7.2936 0.00000 300 7.3515 0.00000 301 7.4146 0.00000 302 7.5366 0.00000 303 7.5670 0.00000 304 7.5874 0.00000 305 7.6490 0.00000 306 7.6715 0.00000 307 7.6805 0.00000 308 7.7191 0.00000 309 7.7222 0.00000 310 7.7343 0.00000 311 7.8137 0.00000 312 7.8222 0.00000 313 7.8263 0.00000 314 7.8655 0.00000 315 7.8742 0.00000 316 7.9185 0.00000 317 7.9486 0.00000 318 7.9498 0.00000 319 7.9679 0.00000 320 8.0616 0.00000 321 8.0665 0.00000 322 8.0970 0.00000 323 8.2061 0.00000 324 8.2431 0.00000 325 8.2536 0.00000 326 8.2648 0.00000 327 8.2933 0.00000 328 8.3008 0.00000 329 8.4035 0.00000 330 8.4296 0.00000 331 8.4349 0.00000 332 8.4949 0.00000 333 8.5281 0.00000 334 8.5442 0.00000 335 8.5452 0.00000 336 8.5507 0.00000 337 8.5979 0.00000 338 8.5981 0.00000 339 8.6590 0.00000 340 8.6594 0.00000 341 8.7035 0.00000 342 8.7108 0.00000 343 8.7376 0.00000 344 8.8381 0.00000 345 8.8504 0.00000 346 8.8536 0.00000 347 8.8617 0.00000 348 8.8905 0.00000 349 8.9320 0.00000 350 9.0172 0.00000 351 9.0202 0.00000 352 9.0315 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2116 2.00000 2 -28.2116 2.00000 3 -27.8475 2.00000 4 -27.8475 2.00000 5 -27.7665 2.00000 6 -27.7665 2.00000 7 -27.7601 2.00000 8 -27.7601 2.00000 9 -23.5613 2.00000 10 -23.5527 2.00000 11 -23.4959 2.00000 12 -23.4931 2.00000 13 -23.2506 2.00000 14 -23.2450 2.00000 15 -23.1909 2.00000 16 -23.1864 2.00000 17 -20.1121 2.00000 18 -20.0716 2.00000 19 -20.0621 2.00000 20 -20.0052 2.00000 21 -19.9235 2.00000 22 -19.9119 2.00000 23 -19.8784 2.00000 24 -19.8768 2.00000 25 -19.8441 2.00000 26 -19.8375 2.00000 27 -19.7840 2.00000 28 -19.7805 2.00000 29 -19.6999 2.00000 30 -19.6964 2.00000 31 -19.6817 2.00000 32 -19.6730 2.00000 33 -19.6597 2.00000 34 -19.6433 2.00000 35 -19.6373 2.00000 36 -19.6129 2.00000 37 -19.4100 2.00000 38 -19.3767 2.00000 39 -19.3716 2.00000 40 -19.3581 2.00000 41 -19.3269 2.00000 42 -19.3268 2.00000 43 -19.3009 2.00000 44 -19.2972 2.00000 45 -19.2839 2.00000 46 -19.2694 2.00000 47 -19.2252 2.00000 48 -19.2102 2.00000 49 -19.1930 2.00000 50 -19.1533 2.00000 51 -19.0907 2.00000 52 -19.0754 2.00000 53 -19.0687 2.00000 54 -19.0582 2.00000 55 -19.0096 2.00000 56 -19.0094 2.00000 57 -19.0072 2.00000 58 -18.9930 2.00000 59 -18.9647 2.00000 60 -18.9411 2.00000 61 -18.9075 2.00000 62 -18.8800 2.00000 63 -13.5249 2.00000 64 -13.5244 2.00000 65 -12.9891 2.00000 66 -12.9843 2.00000 67 -12.8939 2.00000 68 -12.8931 2.00000 69 -12.8532 2.00000 70 -12.8488 2.00000 71 -11.7145 2.00000 72 -11.7138 2.00000 73 -11.7129 2.00000 74 -11.7112 2.00000 75 -11.6883 2.00000 76 -11.6877 2.00000 77 -11.3822 2.00000 78 -11.3766 2.00000 79 -11.3556 2.00000 80 -11.3555 2.00000 81 -11.3496 2.00000 82 -11.3478 2.00000 83 -11.3358 2.00000 84 -11.3356 2.00000 85 -11.3086 2.00000 86 -11.3068 2.00000 87 -11.2817 2.00000 88 -11.2771 2.00000 89 -11.2545 2.00000 90 -11.2528 2.00000 91 -11.2525 2.00000 92 -11.2500 2.00000 93 -11.2410 2.00000 94 -11.2383 2.00000 95 -9.5600 2.00000 96 -9.3758 2.00000 97 -9.3529 2.00000 98 -9.2684 2.00000 99 -9.1824 2.00000 100 -9.0698 2.00000 101 -9.0529 2.00000 102 -8.8955 2.00000 103 -8.1128 2.00000 104 -8.0764 2.00000 105 -8.0205 2.00000 106 -7.8591 2.00000 107 -7.8477 2.00000 108 -7.8258 2.00000 109 -7.7819 2.00000 110 -7.7492 2.00000 111 -7.7203 2.00000 112 -7.6514 2.00000 113 -7.6393 2.00000 114 -7.5962 2.00000 115 -7.5811 2.00000 116 -7.5494 2.00000 117 -7.5398 2.00000 118 -7.4887 2.00000 119 -7.4416 2.00000 120 -7.4340 2.00000 121 -7.4187 2.00000 122 -7.3140 2.00000 123 -7.2941 2.00000 124 -7.2223 2.00000 125 -7.1954 2.00000 126 -7.1037 2.00000 127 -7.0314 2.00000 128 -7.0124 2.00000 129 -6.8658 2.00000 130 -6.8555 2.00000 131 -6.8149 2.00000 132 -6.7734 2.00000 133 -6.7109 2.00000 134 -6.7013 2.00000 135 -6.6811 2.00000 136 -6.6457 2.00000 137 -6.5319 2.00000 138 -6.4917 2.00000 139 -6.4584 2.00000 140 -6.4261 2.00000 141 -6.4117 2.00000 142 -6.3025 2.00000 143 -6.2940 2.00000 144 -6.2692 2.00000 145 -6.0859 2.00000 146 -6.0724 2.00000 147 -5.8897 2.00000 148 -5.8515 2.00000 149 -5.5015 2.00000 150 -5.4345 2.00000 151 -5.3033 2.00000 152 -5.2839 2.00000 153 -5.1221 2.00000 154 -5.0495 2.00000 155 -5.0040 2.00000 156 -4.9882 2.00000 157 -4.9572 2.00000 158 -4.8089 2.00000 159 -4.7271 2.00000 160 -4.7027 2.00000 161 -4.6803 2.00000 162 -4.6516 2.00000 163 -4.6034 2.00000 164 -4.5074 2.00000 165 -4.4553 2.00000 166 -4.4195 2.00000 167 -4.3797 2.00000 168 -4.3514 2.00000 169 -3.9262 2.00000 170 -3.9116 2.00000 171 -3.8640 2.00000 172 -3.7630 2.00000 173 -3.7290 2.00000 174 -3.7053 2.00000 175 -3.6253 2.00000 176 -3.6037 2.00000 177 -3.5358 2.00000 178 -3.4721 2.00000 179 -3.4681 2.00000 180 -3.4498 2.00000 181 -3.4406 2.00000 182 -3.3787 2.00000 183 -3.3475 2.00000 184 -3.3413 2.00000 185 -3.3140 2.00000 186 -3.3133 2.00000 187 -3.2786 2.00000 188 -3.2628 2.00000 189 -3.2556 2.00000 190 -3.2212 2.00000 191 -3.2024 2.00000 192 -3.1814 2.00000 193 -3.1536 2.00000 194 -3.0946 2.00000 195 -3.0800 2.00000 196 -3.0437 2.00000 197 -3.0149 2.00000 198 -3.0063 2.00000 199 -2.9426 2.00000 200 -2.9144 2.00000 201 -2.8755 2.00000 202 -2.7985 2.00000 203 -2.7822 2.00000 204 -2.7687 2.00000 205 -2.7564 2.00000 206 -2.7502 2.00000 207 -2.6815 2.00000 208 -2.6671 2.00000 209 -2.5405 2.00000 210 -2.5269 2.00000 211 -2.4450 2.00000 212 -2.4055 2.00000 213 -2.3831 2.00000 214 -2.3744 2.00000 215 -2.3378 2.00000 216 -2.3304 2.00000 217 -2.2877 2.00000 218 -2.1655 2.00000 219 -2.1649 2.00000 220 -2.1363 2.00000 221 -2.0786 2.00000 222 -2.0769 2.00000 223 -2.0119 2.00000 224 -1.9324 2.00000 225 -1.9120 2.00000 226 -1.9093 2.00000 227 -1.9092 2.00000 228 -1.8990 2.00000 229 -1.6697 2.00000 230 -1.6559 2.00000 231 -1.6545 2.00000 232 -1.6520 2.00000 233 -1.6382 2.00000 234 -1.6260 2.00000 235 -1.5706 2.00000 236 -1.5596 2.00000 237 -1.4539 2.00000 238 -1.4375 2.00000 239 -1.4070 2.00000 240 -1.3535 2.00000 241 -1.3323 2.00000 242 -1.3061 2.00000 243 -1.3060 2.00000 244 -1.2887 2.00000 245 -1.2652 2.00000 246 -1.2416 2.00000 247 -1.2110 2.00000 248 -1.2027 2.00000 249 -1.1838 2.00000 250 -1.1513 2.00000 251 -1.1436 2.00000 252 -1.1132 2.00000 253 -1.1012 2.00000 254 -1.0898 2.00000 255 -1.0778 2.00000 256 -1.0646 2.00000 257 -1.0491 2.00000 258 -1.0424 2.00000 259 -1.0415 2.00000 260 -1.0033 2.00000 261 -1.0032 2.00000 262 -1.0028 2.00000 263 -0.9706 2.00000 264 -0.9679 2.00000 265 -0.9642 2.00000 266 -0.9537 2.00000 267 -0.9081 2.00000 268 -0.9015 2.00000 269 -0.8966 2.00000 270 -0.8572 2.00000 271 -0.8421 2.00000 272 -0.8096 2.00000 273 -0.8015 2.00000 274 -0.8001 2.00000 275 -0.7270 2.00000 276 -0.7080 2.00000 277 -0.6990 2.00000 278 -0.6901 2.00000 279 -0.5057 2.00000 280 -0.4837 2.00000 281 5.0292 0.00000 282 5.2573 0.00000 283 6.0036 0.00000 284 6.0224 0.00000 285 6.1228 0.00000 286 6.2375 0.00000 287 6.3765 0.00000 288 6.5792 0.00000 289 6.5830 0.00000 290 6.6486 0.00000 291 6.8498 0.00000 292 6.8569 0.00000 293 6.9058 0.00000 294 6.9750 0.00000 295 7.0995 0.00000 296 7.1396 0.00000 297 7.1735 0.00000 298 7.2150 0.00000 299 7.2348 0.00000 300 7.3949 0.00000 301 7.4201 0.00000 302 7.4702 0.00000 303 7.5185 0.00000 304 7.5740 0.00000 305 7.6229 0.00000 306 7.6418 0.00000 307 7.6801 0.00000 308 7.7028 0.00000 309 7.7776 0.00000 310 7.8472 0.00000 311 7.8515 0.00000 312 7.8738 0.00000 313 7.8883 0.00000 314 7.8890 0.00000 315 7.9155 0.00000 316 7.9711 0.00000 317 8.0248 0.00000 318 8.0754 0.00000 319 8.0788 0.00000 320 8.1112 0.00000 321 8.1664 0.00000 322 8.1923 0.00000 323 8.2132 0.00000 324 8.2257 0.00000 325 8.3108 0.00000 326 8.3325 0.00000 327 8.3418 0.00000 328 8.3869 0.00000 329 8.3896 0.00000 330 8.4057 0.00000 331 8.4094 0.00000 332 8.5293 0.00000 333 8.5632 0.00000 334 8.5704 0.00000 335 8.5923 0.00000 336 8.6254 0.00000 337 8.6275 0.00000 338 8.6886 0.00000 339 8.6901 0.00000 340 8.7125 0.00000 341 8.7187 0.00000 342 8.7579 0.00000 343 8.7708 0.00000 344 8.7907 0.00000 345 8.8874 0.00000 346 8.9007 0.00000 347 8.9041 0.00000 348 8.9236 0.00000 349 8.9499 0.00000 350 8.9542 0.00000 351 9.0369 0.00000 352 9.0395 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2116 2.00000 2 -28.2116 2.00000 3 -27.8475 2.00000 4 -27.8475 2.00000 5 -27.7665 2.00000 6 -27.7665 2.00000 7 -27.7601 2.00000 8 -27.7601 2.00000 9 -23.5606 2.00000 10 -23.5534 2.00000 11 -23.4967 2.00000 12 -23.4923 2.00000 13 -23.2510 2.00000 14 -23.2446 2.00000 15 -23.1904 2.00000 16 -23.1868 2.00000 17 -20.1119 2.00000 18 -20.0715 2.00000 19 -20.0624 2.00000 20 -20.0055 2.00000 21 -19.9218 2.00000 22 -19.9108 2.00000 23 -19.8799 2.00000 24 -19.8791 2.00000 25 -19.8417 2.00000 26 -19.8376 2.00000 27 -19.7833 2.00000 28 -19.7827 2.00000 29 -19.6985 2.00000 30 -19.6983 2.00000 31 -19.6844 2.00000 32 -19.6702 2.00000 33 -19.6582 2.00000 34 -19.6420 2.00000 35 -19.6403 2.00000 36 -19.6121 2.00000 37 -19.4071 2.00000 38 -19.3792 2.00000 39 -19.3716 2.00000 40 -19.3593 2.00000 41 -19.3314 2.00000 42 -19.3225 2.00000 43 -19.2997 2.00000 44 -19.2985 2.00000 45 -19.2832 2.00000 46 -19.2687 2.00000 47 -19.2315 2.00000 48 -19.2056 2.00000 49 -19.1859 2.00000 50 -19.1587 2.00000 51 -19.0914 2.00000 52 -19.0750 2.00000 53 -19.0693 2.00000 54 -19.0575 2.00000 55 -19.0107 2.00000 56 -19.0086 2.00000 57 -19.0076 2.00000 58 -18.9922 2.00000 59 -18.9648 2.00000 60 -18.9409 2.00000 61 -18.9074 2.00000 62 -18.8803 2.00000 63 -13.5247 2.00000 64 -13.5245 2.00000 65 -12.9869 2.00000 66 -12.9865 2.00000 67 -12.8937 2.00000 68 -12.8933 2.00000 69 -12.8509 2.00000 70 -12.8508 2.00000 71 -11.7145 2.00000 72 -11.7141 2.00000 73 -11.7123 2.00000 74 -11.7117 2.00000 75 -11.6881 2.00000 76 -11.6879 2.00000 77 -11.3799 2.00000 78 -11.3798 2.00000 79 -11.3564 2.00000 80 -11.3561 2.00000 81 -11.3462 2.00000 82 -11.3460 2.00000 83 -11.3379 2.00000 84 -11.3373 2.00000 85 -11.3075 2.00000 86 -11.3074 2.00000 87 -11.2793 2.00000 88 -11.2792 2.00000 89 -11.2536 2.00000 90 -11.2533 2.00000 91 -11.2518 2.00000 92 -11.2516 2.00000 93 -11.2396 2.00000 94 -11.2395 2.00000 95 -9.5599 2.00000 96 -9.3753 2.00000 97 -9.3519 2.00000 98 -9.2612 2.00000 99 -9.1844 2.00000 100 -9.0784 2.00000 101 -9.0554 2.00000 102 -8.8906 2.00000 103 -8.1126 2.00000 104 -8.0746 2.00000 105 -8.0224 2.00000 106 -7.8661 2.00000 107 -7.8551 2.00000 108 -7.8075 2.00000 109 -7.7801 2.00000 110 -7.7461 2.00000 111 -7.7072 2.00000 112 -7.6970 2.00000 113 -7.6588 2.00000 114 -7.5727 2.00000 115 -7.5561 2.00000 116 -7.5368 2.00000 117 -7.5310 2.00000 118 -7.5120 2.00000 119 -7.4436 2.00000 120 -7.4250 2.00000 121 -7.4077 2.00000 122 -7.3165 2.00000 123 -7.3070 2.00000 124 -7.2212 2.00000 125 -7.2106 2.00000 126 -7.0949 2.00000 127 -7.0282 2.00000 128 -7.0088 2.00000 129 -6.8811 2.00000 130 -6.8508 2.00000 131 -6.8143 2.00000 132 -6.7888 2.00000 133 -6.7059 2.00000 134 -6.6854 2.00000 135 -6.6802 2.00000 136 -6.6701 2.00000 137 -6.5181 2.00000 138 -6.4639 2.00000 139 -6.4549 2.00000 140 -6.4495 2.00000 141 -6.4082 2.00000 142 -6.2940 2.00000 143 -6.2908 2.00000 144 -6.2877 2.00000 145 -6.0841 2.00000 146 -6.0721 2.00000 147 -5.8799 2.00000 148 -5.8627 2.00000 149 -5.4787 2.00000 150 -5.4435 2.00000 151 -5.3097 2.00000 152 -5.3010 2.00000 153 -5.0850 2.00000 154 -5.0805 2.00000 155 -5.0218 2.00000 156 -4.9886 2.00000 157 -4.8874 2.00000 158 -4.8698 2.00000 159 -4.7049 2.00000 160 -4.6883 2.00000 161 -4.6838 2.00000 162 -4.6629 2.00000 163 -4.5674 2.00000 164 -4.5584 2.00000 165 -4.4541 2.00000 166 -4.4250 2.00000 167 -4.3852 2.00000 168 -4.3466 2.00000 169 -3.9298 2.00000 170 -3.9187 2.00000 171 -3.8541 2.00000 172 -3.7457 2.00000 173 -3.7277 2.00000 174 -3.7168 2.00000 175 -3.6332 2.00000 176 -3.5919 2.00000 177 -3.5186 2.00000 178 -3.4779 2.00000 179 -3.4710 2.00000 180 -3.4631 2.00000 181 -3.4557 2.00000 182 -3.3657 2.00000 183 -3.3516 2.00000 184 -3.3437 2.00000 185 -3.3241 2.00000 186 -3.2930 2.00000 187 -3.2921 2.00000 188 -3.2617 2.00000 189 -3.2390 2.00000 190 -3.2176 2.00000 191 -3.1994 2.00000 192 -3.1739 2.00000 193 -3.1668 2.00000 194 -3.0725 2.00000 195 -3.0664 2.00000 196 -3.0588 2.00000 197 -3.0039 2.00000 198 -2.9952 2.00000 199 -2.9231 2.00000 200 -2.9200 2.00000 201 -2.8696 2.00000 202 -2.8675 2.00000 203 -2.7884 2.00000 204 -2.7751 2.00000 205 -2.7533 2.00000 206 -2.7287 2.00000 207 -2.6862 2.00000 208 -2.6749 2.00000 209 -2.5346 2.00000 210 -2.5048 2.00000 211 -2.4420 2.00000 212 -2.4050 2.00000 213 -2.3840 2.00000 214 -2.3818 2.00000 215 -2.3357 2.00000 216 -2.3214 2.00000 217 -2.2947 2.00000 218 -2.1885 2.00000 219 -2.1781 2.00000 220 -2.1108 2.00000 221 -2.0830 2.00000 222 -2.0707 2.00000 223 -2.0177 2.00000 224 -1.9274 2.00000 225 -1.9267 2.00000 226 -1.9213 2.00000 227 -1.9143 2.00000 228 -1.8917 2.00000 229 -1.6768 2.00000 230 -1.6515 2.00000 231 -1.6459 2.00000 232 -1.6452 2.00000 233 -1.6405 2.00000 234 -1.6189 2.00000 235 -1.5769 2.00000 236 -1.5429 2.00000 237 -1.4642 2.00000 238 -1.4361 2.00000 239 -1.4070 2.00000 240 -1.3537 2.00000 241 -1.3340 2.00000 242 -1.3137 2.00000 243 -1.3016 2.00000 244 -1.2876 2.00000 245 -1.2556 2.00000 246 -1.2470 2.00000 247 -1.2347 2.00000 248 -1.1886 2.00000 249 -1.1767 2.00000 250 -1.1556 2.00000 251 -1.1351 2.00000 252 -1.1310 2.00000 253 -1.1156 2.00000 254 -1.1059 2.00000 255 -1.0937 2.00000 256 -1.0600 2.00000 257 -1.0455 2.00000 258 -1.0204 2.00000 259 -1.0084 2.00000 260 -1.0068 2.00000 261 -0.9846 2.00000 262 -0.9752 2.00000 263 -0.9703 2.00000 264 -0.9637 2.00000 265 -0.9580 2.00000 266 -0.9418 2.00000 267 -0.9411 2.00000 268 -0.9203 2.00000 269 -0.8826 2.00000 270 -0.8652 2.00000 271 -0.8363 2.00000 272 -0.8358 2.00000 273 -0.8032 2.00000 274 -0.7974 2.00000 275 -0.7552 2.00000 276 -0.7188 2.00000 277 -0.7009 2.00000 278 -0.6427 2.00000 279 -0.5070 2.00000 280 -0.4982 2.00000 281 5.2007 0.00000 282 5.5080 0.00000 283 5.5747 0.00000 284 5.6546 0.00000 285 6.1817 0.00000 286 6.2421 0.00000 287 6.4122 0.00000 288 6.5582 0.00000 289 6.5628 0.00000 290 6.7050 0.00000 291 6.8834 0.00000 292 6.9018 0.00000 293 7.0026 0.00000 294 7.1318 0.00000 295 7.1464 0.00000 296 7.1665 0.00000 297 7.2143 0.00000 298 7.2881 0.00000 299 7.3200 0.00000 300 7.3386 0.00000 301 7.4259 0.00000 302 7.4642 0.00000 303 7.4683 0.00000 304 7.6148 0.00000 305 7.6200 0.00000 306 7.6386 0.00000 307 7.6909 0.00000 308 7.7159 0.00000 309 7.7305 0.00000 310 7.7622 0.00000 311 7.8362 0.00000 312 7.8614 0.00000 313 7.8626 0.00000 314 7.9094 0.00000 315 7.9430 0.00000 316 7.9824 0.00000 317 8.0038 0.00000 318 8.0164 0.00000 319 8.0716 0.00000 320 8.0910 0.00000 321 8.1449 0.00000 322 8.1973 0.00000 323 8.2347 0.00000 324 8.2401 0.00000 325 8.2810 0.00000 326 8.2906 0.00000 327 8.3276 0.00000 328 8.3383 0.00000 329 8.3802 0.00000 330 8.4160 0.00000 331 8.4469 0.00000 332 8.4498 0.00000 333 8.4679 0.00000 334 8.5355 0.00000 335 8.5720 0.00000 336 8.6052 0.00000 337 8.6272 0.00000 338 8.6358 0.00000 339 8.6590 0.00000 340 8.7281 0.00000 341 8.7464 0.00000 342 8.7897 0.00000 343 8.8349 0.00000 344 8.8678 0.00000 345 8.8852 0.00000 346 8.9117 0.00000 347 8.9483 0.00000 348 8.9600 0.00000 349 8.9685 0.00000 350 9.0020 0.00000 351 9.0358 0.00000 352 9.0677 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2116 2.00000 2 -28.2116 2.00000 3 -27.8475 2.00000 4 -27.8475 2.00000 5 -27.7665 2.00000 6 -27.7665 2.00000 7 -27.7601 2.00000 8 -27.7601 2.00000 9 -23.5599 2.00000 10 -23.5542 2.00000 11 -23.4975 2.00000 12 -23.4915 2.00000 13 -23.2515 2.00000 14 -23.2441 2.00000 15 -23.1899 2.00000 16 -23.1873 2.00000 17 -20.1123 2.00000 18 -20.0717 2.00000 19 -20.0619 2.00000 20 -20.0048 2.00000 21 -19.9204 2.00000 22 -19.9117 2.00000 23 -19.8841 2.00000 24 -19.8777 2.00000 25 -19.8388 2.00000 26 -19.8378 2.00000 27 -19.7845 2.00000 28 -19.7828 2.00000 29 -19.6998 2.00000 30 -19.6970 2.00000 31 -19.6863 2.00000 32 -19.6673 2.00000 33 -19.6578 2.00000 34 -19.6439 2.00000 35 -19.6407 2.00000 36 -19.6110 2.00000 37 -19.4039 2.00000 38 -19.3812 2.00000 39 -19.3718 2.00000 40 -19.3606 2.00000 41 -19.3364 2.00000 42 -19.3184 2.00000 43 -19.3020 2.00000 44 -19.2956 2.00000 45 -19.2829 2.00000 46 -19.2681 2.00000 47 -19.2374 2.00000 48 -19.1980 2.00000 49 -19.1832 2.00000 50 -19.1625 2.00000 51 -19.0918 2.00000 52 -19.0751 2.00000 53 -19.0698 2.00000 54 -19.0574 2.00000 55 -19.0116 2.00000 56 -19.0084 2.00000 57 -19.0074 2.00000 58 -18.9914 2.00000 59 -18.9649 2.00000 60 -18.9407 2.00000 61 -18.9073 2.00000 62 -18.8806 2.00000 63 -13.5251 2.00000 64 -13.5241 2.00000 65 -12.9888 2.00000 66 -12.9846 2.00000 67 -12.8943 2.00000 68 -12.8925 2.00000 69 -12.8532 2.00000 70 -12.8486 2.00000 71 -11.7144 2.00000 72 -11.7141 2.00000 73 -11.7135 2.00000 74 -11.7106 2.00000 75 -11.6881 2.00000 76 -11.6878 2.00000 77 -11.3821 2.00000 78 -11.3768 2.00000 79 -11.3560 2.00000 80 -11.3552 2.00000 81 -11.3502 2.00000 82 -11.3473 2.00000 83 -11.3366 2.00000 84 -11.3352 2.00000 85 -11.3082 2.00000 86 -11.3076 2.00000 87 -11.2819 2.00000 88 -11.2767 2.00000 89 -11.2547 2.00000 90 -11.2534 2.00000 91 -11.2521 2.00000 92 -11.2497 2.00000 93 -11.2410 2.00000 94 -11.2382 2.00000 95 -9.5596 2.00000 96 -9.3745 2.00000 97 -9.3505 2.00000 98 -9.2536 2.00000 99 -9.1888 2.00000 100 -9.0815 2.00000 101 -9.0623 2.00000 102 -8.8856 2.00000 103 -8.1139 2.00000 104 -8.0734 2.00000 105 -8.0226 2.00000 106 -7.8785 2.00000 107 -7.8423 2.00000 108 -7.8119 2.00000 109 -7.7784 2.00000 110 -7.7434 2.00000 111 -7.7386 2.00000 112 -7.6619 2.00000 113 -7.6425 2.00000 114 -7.5927 2.00000 115 -7.5740 2.00000 116 -7.5354 2.00000 117 -7.5316 2.00000 118 -7.4742 2.00000 119 -7.4397 2.00000 120 -7.4344 2.00000 121 -7.4060 2.00000 122 -7.3318 2.00000 123 -7.3102 2.00000 124 -7.2416 2.00000 125 -7.1926 2.00000 126 -7.0854 2.00000 127 -7.0257 2.00000 128 -6.9971 2.00000 129 -6.8905 2.00000 130 -6.8738 2.00000 131 -6.8068 2.00000 132 -6.7481 2.00000 133 -6.7445 2.00000 134 -6.7420 2.00000 135 -6.6622 2.00000 136 -6.6400 2.00000 137 -6.4993 2.00000 138 -6.4620 2.00000 139 -6.4564 2.00000 140 -6.4523 2.00000 141 -6.4067 2.00000 142 -6.3151 2.00000 143 -6.2931 2.00000 144 -6.2690 2.00000 145 -6.0977 2.00000 146 -6.0550 2.00000 147 -5.8755 2.00000 148 -5.8728 2.00000 149 -5.4945 2.00000 150 -5.3870 2.00000 151 -5.3456 2.00000 152 -5.2978 2.00000 153 -5.1046 2.00000 154 -5.0700 2.00000 155 -5.0255 2.00000 156 -4.9800 2.00000 157 -4.9447 2.00000 158 -4.8032 2.00000 159 -4.7081 2.00000 160 -4.6804 2.00000 161 -4.6775 2.00000 162 -4.6727 2.00000 163 -4.6080 2.00000 164 -4.5402 2.00000 165 -4.4475 2.00000 166 -4.4325 2.00000 167 -4.3827 2.00000 168 -4.3515 2.00000 169 -3.9296 2.00000 170 -3.9109 2.00000 171 -3.8691 2.00000 172 -3.7497 2.00000 173 -3.7398 2.00000 174 -3.6897 2.00000 175 -3.6176 2.00000 176 -3.5800 2.00000 177 -3.5049 2.00000 178 -3.5034 2.00000 179 -3.4815 2.00000 180 -3.4637 2.00000 181 -3.4402 2.00000 182 -3.3960 2.00000 183 -3.3602 2.00000 184 -3.3322 2.00000 185 -3.2948 2.00000 186 -3.2903 2.00000 187 -3.2805 2.00000 188 -3.2514 2.00000 189 -3.2396 2.00000 190 -3.2193 2.00000 191 -3.2143 2.00000 192 -3.1707 2.00000 193 -3.1668 2.00000 194 -3.0947 2.00000 195 -3.0877 2.00000 196 -3.0703 2.00000 197 -2.9988 2.00000 198 -2.9702 2.00000 199 -2.9357 2.00000 200 -2.9051 2.00000 201 -2.8632 2.00000 202 -2.8558 2.00000 203 -2.7985 2.00000 204 -2.7768 2.00000 205 -2.7567 2.00000 206 -2.7111 2.00000 207 -2.6826 2.00000 208 -2.6684 2.00000 209 -2.5706 2.00000 210 -2.4891 2.00000 211 -2.4313 2.00000 212 -2.4207 2.00000 213 -2.3791 2.00000 214 -2.3719 2.00000 215 -2.3450 2.00000 216 -2.3180 2.00000 217 -2.2943 2.00000 218 -2.1897 2.00000 219 -2.1579 2.00000 220 -2.1247 2.00000 221 -2.0915 2.00000 222 -2.0799 2.00000 223 -2.0204 2.00000 224 -1.9519 2.00000 225 -1.9202 2.00000 226 -1.9106 2.00000 227 -1.9077 2.00000 228 -1.9059 2.00000 229 -1.6735 2.00000 230 -1.6585 2.00000 231 -1.6408 2.00000 232 -1.6399 2.00000 233 -1.6299 2.00000 234 -1.6224 2.00000 235 -1.5687 2.00000 236 -1.5398 2.00000 237 -1.4521 2.00000 238 -1.4417 2.00000 239 -1.4021 2.00000 240 -1.3859 2.00000 241 -1.3325 2.00000 242 -1.3195 2.00000 243 -1.3103 2.00000 244 -1.3016 2.00000 245 -1.2814 2.00000 246 -1.2562 2.00000 247 -1.2008 2.00000 248 -1.1991 2.00000 249 -1.1532 2.00000 250 -1.1480 2.00000 251 -1.1476 2.00000 252 -1.1291 2.00000 253 -1.0971 2.00000 254 -1.0651 2.00000 255 -1.0631 2.00000 256 -1.0568 2.00000 257 -1.0474 2.00000 258 -1.0446 2.00000 259 -1.0383 2.00000 260 -1.0157 2.00000 261 -0.9940 2.00000 262 -0.9806 2.00000 263 -0.9765 2.00000 264 -0.9677 2.00000 265 -0.9589 2.00000 266 -0.9376 2.00000 267 -0.9198 2.00000 268 -0.8949 2.00000 269 -0.8837 2.00000 270 -0.8651 2.00000 271 -0.8524 2.00000 272 -0.8343 2.00000 273 -0.8041 2.00000 274 -0.7955 2.00000 275 -0.7685 2.00000 276 -0.7284 2.00000 277 -0.6950 2.00000 278 -0.6485 2.00000 279 -0.4973 2.00000 280 -0.4973 2.00000 281 5.2889 0.00000 282 5.5213 0.00000 283 5.7332 0.00000 284 5.7694 0.00000 285 5.8383 0.00000 286 5.9965 0.00000 287 6.1617 0.00000 288 6.4929 0.00000 289 6.7882 0.00000 290 6.8023 0.00000 291 6.9549 0.00000 292 7.0501 0.00000 293 7.0627 0.00000 294 7.1289 0.00000 295 7.1530 0.00000 296 7.2026 0.00000 297 7.2128 0.00000 298 7.2625 0.00000 299 7.2935 0.00000 300 7.3870 0.00000 301 7.4413 0.00000 302 7.5175 0.00000 303 7.5735 0.00000 304 7.5832 0.00000 305 7.6006 0.00000 306 7.6683 0.00000 307 7.6969 0.00000 308 7.7105 0.00000 309 7.7235 0.00000 310 7.8129 0.00000 311 7.8317 0.00000 312 7.8393 0.00000 313 7.8535 0.00000 314 7.9183 0.00000 315 7.9333 0.00000 316 7.9582 0.00000 317 7.9966 0.00000 318 8.0304 0.00000 319 8.0476 0.00000 320 8.0824 0.00000 321 8.1021 0.00000 322 8.1405 0.00000 323 8.1736 0.00000 324 8.2251 0.00000 325 8.2268 0.00000 326 8.2697 0.00000 327 8.2757 0.00000 328 8.3465 0.00000 329 8.4045 0.00000 330 8.4275 0.00000 331 8.4402 0.00000 332 8.4676 0.00000 333 8.5148 0.00000 334 8.5679 0.00000 335 8.5694 0.00000 336 8.6130 0.00000 337 8.6490 0.00000 338 8.6522 0.00000 339 8.6650 0.00000 340 8.6755 0.00000 341 8.7271 0.00000 342 8.7411 0.00000 343 8.7456 0.00000 344 8.8519 0.00000 345 8.8559 0.00000 346 8.9461 0.00000 347 8.9747 0.00000 348 8.9896 0.00000 349 9.0311 0.00000 350 9.0366 0.00000 351 9.0646 0.00000 352 9.0689 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 -14.711 0.099 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.099 -2.126 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.786 0.000 -0.000 -16.538 0.000 -0.000 -0.001 -0.001 0.000 -16.788 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.787 -0.000 0.000 -16.539 0.000 0.000 -16.538 0.000 -0.000 -16.287 0.000 -0.000 -0.001 -0.001 0.000 -16.540 0.000 0.000 -16.289 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.288 -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 -0.001 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 -0.022 0.000 0.014 0.022 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.073 0.013 -0.000 -0.064 -0.001 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.217 0.000 0.000 -1.214 -0.000 -0.000 0.032 0.006 0.000 0.000 -0.000 -0.014 0.073 0.000 3.077 -0.041 -0.000 -1.103 0.042 0.000 -0.000 0.030 -0.014 -0.005 -0.022 0.013 0.000 -0.041 3.231 -0.000 0.042 -1.237 0.000 0.000 -0.017 -0.010 -0.009 0.000 -0.000 -1.214 -0.000 -0.000 1.223 0.000 0.000 -0.025 -0.006 -0.000 -0.000 0.000 0.014 -0.064 -0.000 -1.103 0.042 0.000 1.138 -0.042 -0.000 0.000 -0.025 0.014 0.005 0.022 -0.001 -0.000 0.042 -1.237 0.000 -0.042 1.254 -0.000 -0.000 0.013 0.009 0.009 -0.000 -0.000 0.032 0.000 0.000 -0.025 -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 0.007 0.000 -0.000 -0.000 0.001 -0.000 0.000 0.030 -0.017 -0.000 -0.025 0.013 -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 -0.009 0.000 0.005 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: 2924764 Edisp (eV): -12.37493 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.28448 1133.28448 1133.28448 Ewald -5183.34891 -8252.08780 -7155.07502 -0.00006 0.00007 396.07363 Hartree 6019.23612 3956.48685 4412.55661 0.00002 -0.00002 277.01329 E(xc) -2508.68303 -2513.49440 -2509.81631 0.00004 0.00000 1.12882 Local -9094.10660 -4185.25031 -5523.18141 0.00054 -0.00001 -656.67166 n-local -684.02923 -693.68579 -683.89851 0.00429 -0.00326 -2.27019 augment 156.70996 170.61597 155.84635 -0.00039 0.00008 -0.33337 Kinetic 10174.75465 10398.51952 10184.47734 0.06611 -0.00102 -15.29132 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.99085 -15.00261 -13.60995 -0.00000 0.00000 0.45090 ------------------------------------------------------------------------------------- Total -0.17341 -0.61408 0.58358 -0.00000 -0.00000 0.10010 in kB -0.18235 -0.64573 0.61366 -0.00000 -0.00000 0.10526 external pressure = -0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.65 direct lattice vectors reciprocal lattice vectors 19.893340889 -0.000000000 -0.216556264 0.050321054 -0.062261140 0.004866525 9.946670445 8.030691377 -0.108278127 -0.000000000 0.124522280 -0.000000000 -0.923319977 0.000000000 9.547353362 0.001141399 -0.000000000 0.104851453 length of vectors 19.894519556 12.784364712 9.591896371 0.080201877 0.124522280 0.104857666 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.499E-05 0.543E+02 0.127E+03 -.222E-05 -.547E+02 0.504E+00 0.849E-12 0.394E+00 0.482E-02 0.394E-07 0.834E-03 0.127E+03 -.499E-05 -.543E+02 -.127E+03 0.222E-05 0.547E+02 -.504E+00 -.849E-12 -.394E+00 -.482E-02 -.394E-07 -.834E-03 -.139E+03 0.304E-06 0.609E+02 0.139E+03 0.223E-05 -.612E+02 0.621E+00 0.560E-12 0.260E+00 -.109E-02 -.111E-06 -.333E-04 0.139E+03 -.304E-06 -.609E+02 -.139E+03 -.223E-05 0.612E+02 -.621E+00 -.560E-12 -.260E+00 0.109E-02 0.111E-06 0.333E-04 -.353E+02 -.749E+02 -.647E+02 0.347E+02 0.744E+02 0.652E+02 0.547E+00 0.544E+00 -.391E+00 0.139E-02 -.894E-03 -.809E-03 0.353E+02 -.749E+02 0.647E+02 -.347E+02 0.744E+02 -.652E+02 -.547E+00 0.544E+00 0.391E+00 -.139E-02 -.894E-03 0.809E-03 0.353E+02 0.749E+02 0.647E+02 -.347E+02 -.744E+02 -.652E+02 -.547E+00 -.544E+00 0.391E+00 -.139E-02 0.894E-03 0.809E-03 -.353E+02 0.749E+02 -.647E+02 0.347E+02 -.744E+02 0.652E+02 0.547E+00 -.544E+00 -.391E+00 0.139E-02 0.894E-03 -.809E-03 -.888E-11 -.108E-12 -.752E-12 0.444E-11 0.496E-11 -.209E-11 0.310E-24 -.277E-26 0.000E+00 0.441E-12 0.532E-12 -.149E-11 -.107E-13 0.177E-15 -.852E-15 -.648E-12 -.260E-12 -.108E-13 0.323E-25 0.543E-25 0.000E+00 0.263E-11 0.110E-11 0.723E-12 -.407E-14 0.372E-14 -.161E-13 0.871E-13 0.138E-13 0.885E-14 0.258E-24 -.272E-24 0.000E+00 0.187E-12 0.667E-13 -.933E-12 0.267E-11 0.941E-12 -.198E-11 0.655E-12 0.334E-12 0.893E-13 0.103E-24 0.106E-23 0.414E-24 0.529E-12 -.869E-12 -.171E-11 -.819E+00 0.546E+00 0.226E+01 0.829E+00 -.365E+00 -.260E+01 -.856E-02 -.149E+00 0.334E+00 0.110E-03 -.866E-03 0.743E-03 0.819E+00 0.546E+00 -.226E+01 -.829E+00 -.365E+00 0.260E+01 0.856E-02 -.149E+00 -.334E+00 -.110E-03 -.866E-03 -.743E-03 0.819E+00 -.546E+00 -.226E+01 -.829E+00 0.365E+00 0.260E+01 0.856E-02 0.149E+00 -.334E+00 -.110E-03 0.866E-03 -.743E-03 -.819E+00 -.546E+00 0.226E+01 0.829E+00 0.365E+00 -.260E+01 -.856E-02 0.149E+00 0.334E+00 0.110E-03 0.866E-03 0.743E-03 -.544E+02 0.308E+01 -.578E+01 0.534E+02 -.505E+01 0.636E+01 0.962E+00 0.202E+01 -.621E+00 -.119E-02 -.552E-02 0.119E-02 0.544E+02 0.308E+01 0.578E+01 -.534E+02 -.505E+01 -.636E+01 -.962E+00 0.202E+01 0.621E+00 0.119E-02 -.552E-02 -.119E-02 0.544E+02 -.308E+01 0.578E+01 -.534E+02 0.505E+01 -.636E+01 -.962E+00 -.202E+01 0.621E+00 0.119E-02 0.552E-02 -.119E-02 -.544E+02 -.308E+01 -.578E+01 0.534E+02 0.505E+01 0.636E+01 0.962E+00 -.202E+01 -.621E+00 -.119E-02 0.552E-02 0.119E-02 0.512E+02 -.345E+01 0.111E+02 -.537E+02 0.491E+01 -.110E+02 0.253E+01 -.146E+01 -.724E-01 -.287E-03 -.117E-02 -.203E-02 -.512E+02 -.345E+01 -.111E+02 0.537E+02 0.491E+01 0.110E+02 -.253E+01 -.146E+01 0.724E-01 0.287E-03 -.117E-02 0.203E-02 -.512E+02 0.345E+01 -.111E+02 0.537E+02 -.491E+01 0.110E+02 -.253E+01 0.146E+01 0.724E-01 0.287E-03 0.117E-02 0.203E-02 0.512E+02 0.345E+01 0.111E+02 -.537E+02 -.491E+01 -.110E+02 0.253E+01 0.146E+01 -.724E-01 -.287E-03 0.117E-02 -.203E-02 0.108E+02 -.213E-05 -.561E+02 -.111E+02 -.618E-06 0.564E+02 0.395E+00 -.489E-12 -.228E+00 -.149E-02 -.370E-07 0.429E-03 -.108E+02 0.213E-05 0.561E+02 0.111E+02 0.618E-06 -.564E+02 -.395E+00 0.489E-12 0.228E+00 0.149E-02 0.370E-07 -.429E-03 0.342E+02 -.981E-06 0.742E+02 -.348E+02 0.246E-05 -.746E+02 0.618E+00 0.961E-12 0.446E+00 -.152E-02 -.417E-07 -.836E-03 -.342E+02 0.981E-06 -.742E+02 0.348E+02 -.246E-05 0.746E+02 -.618E+00 -.961E-12 -.446E+00 0.152E-02 0.417E-07 0.836E-03 0.214E+02 -.821E+02 0.313E+02 -.216E+02 0.823E+02 -.317E+02 0.231E+00 -.154E+00 0.382E+00 0.154E-02 -.127E-02 -.331E-03 -.214E+02 -.821E+02 -.313E+02 0.216E+02 0.823E+02 0.317E+02 -.231E+00 -.154E+00 -.382E+00 -.154E-02 -.127E-02 0.331E-03 -.214E+02 0.821E+02 -.313E+02 0.216E+02 -.823E+02 0.317E+02 -.231E+00 0.154E+00 -.382E+00 -.154E-02 0.127E-02 0.331E-03 0.214E+02 0.821E+02 0.313E+02 -.216E+02 -.823E+02 -.317E+02 0.231E+00 0.154E+00 0.382E+00 0.154E-02 0.127E-02 -.331E-03 0.244E+02 -.227E+03 0.993E+02 -.343E+02 0.262E+03 -.119E+03 0.100E+02 -.353E+02 0.201E+02 0.139E-02 -.107E-02 -.791E-03 -.244E+02 -.227E+03 -.993E+02 0.343E+02 0.262E+03 0.119E+03 -.100E+02 -.353E+02 -.201E+02 -.139E-02 -.107E-02 0.791E-03 -.244E+02 0.227E+03 -.993E+02 0.343E+02 -.262E+03 0.119E+03 -.100E+02 0.353E+02 -.201E+02 -.139E-02 0.107E-02 0.791E-03 0.244E+02 0.227E+03 0.993E+02 -.343E+02 -.262E+03 -.119E+03 0.100E+02 0.353E+02 0.201E+02 0.139E-02 0.107E-02 -.791E-03 0.979E+01 0.233E+03 0.112E+03 -.185E+02 -.269E+03 -.135E+03 0.878E+01 0.360E+02 0.222E+02 -.259E-03 -.479E-02 0.676E-04 -.979E+01 0.233E+03 -.112E+03 0.185E+02 -.269E+03 0.135E+03 -.878E+01 0.360E+02 -.222E+02 0.259E-03 -.479E-02 -.677E-04 -.979E+01 -.233E+03 -.112E+03 0.185E+02 0.269E+03 0.135E+03 -.878E+01 -.360E+02 -.222E+02 0.259E-03 0.479E-02 -.676E-04 0.979E+01 -.233E+03 0.112E+03 -.185E+02 0.269E+03 -.135E+03 0.878E+01 -.360E+02 0.222E+02 -.259E-03 0.479E-02 0.677E-04 0.354E+02 0.125E+02 -.235E+03 -.496E+02 -.144E+02 0.276E+03 0.142E+02 0.187E+01 -.412E+02 0.643E-03 -.400E-02 -.479E-04 -.354E+02 0.125E+02 0.235E+03 0.496E+02 -.144E+02 -.276E+03 -.142E+02 0.187E+01 0.412E+02 -.643E-03 -.400E-02 0.478E-04 -.354E+02 -.125E+02 0.235E+03 0.496E+02 0.144E+02 -.276E+03 -.142E+02 -.187E+01 0.412E+02 -.643E-03 0.400E-02 0.479E-04 0.354E+02 -.125E+02 -.235E+03 -.496E+02 0.144E+02 0.276E+03 0.142E+02 -.187E+01 -.412E+02 0.643E-03 0.400E-02 -.478E-04 -.119E+02 -.204E+03 0.989E+02 0.356E+01 0.238E+03 -.115E+03 0.841E+01 -.339E+02 0.163E+02 0.140E-02 -.376E-02 0.725E-03 0.119E+02 -.204E+03 -.989E+02 -.356E+01 0.238E+03 0.115E+03 -.841E+01 -.339E+02 -.163E+02 -.140E-02 -.376E-02 -.725E-03 0.119E+02 0.204E+03 -.989E+02 -.356E+01 -.238E+03 0.115E+03 -.841E+01 0.339E+02 -.163E+02 -.140E-02 0.376E-02 -.725E-03 -.119E+02 0.204E+03 0.989E+02 0.356E+01 -.238E+03 -.115E+03 0.841E+01 0.339E+02 0.163E+02 0.140E-02 0.376E-02 0.725E-03 0.806E+01 0.195E+03 0.104E+03 -.184E+02 -.227E+03 -.120E+03 0.104E+02 0.322E+02 0.164E+02 0.670E-03 -.480E-03 -.578E-03 -.806E+01 0.195E+03 -.104E+03 0.184E+02 -.227E+03 0.120E+03 -.104E+02 0.322E+02 -.164E+02 -.670E-03 -.480E-03 0.578E-03 -.806E+01 -.195E+03 -.104E+03 0.184E+02 0.227E+03 0.120E+03 -.104E+02 -.322E+02 -.164E+02 -.670E-03 0.480E-03 0.578E-03 0.806E+01 -.195E+03 0.104E+03 -.184E+02 0.227E+03 -.120E+03 0.104E+02 -.322E+02 0.164E+02 0.670E-03 0.480E-03 -.578E-03 0.264E+02 -.121E+02 -.222E+03 -.389E+02 0.137E+02 0.261E+03 0.126E+02 -.159E+01 -.387E+02 0.133E-02 -.802E-03 0.308E-02 -.264E+02 -.121E+02 0.222E+03 0.389E+02 0.137E+02 -.261E+03 -.126E+02 -.159E+01 0.387E+02 -.133E-02 -.802E-03 -.308E-02 -.264E+02 0.121E+02 0.222E+03 0.389E+02 -.137E+02 -.261E+03 -.126E+02 0.159E+01 0.387E+02 -.133E-02 0.802E-03 -.308E-02 0.264E+02 0.121E+02 -.222E+03 -.389E+02 -.137E+02 0.261E+03 0.126E+02 0.159E+01 -.387E+02 0.133E-02 0.802E-03 0.308E-02 -.247E+03 -.476E+02 -.117E+02 0.288E+03 0.539E+02 0.155E+02 -.404E+02 -.638E+01 -.380E+01 -.225E-03 -.267E-02 0.939E-03 0.247E+03 -.476E+02 0.117E+02 -.288E+03 0.539E+02 -.155E+02 0.404E+02 -.638E+01 0.380E+01 0.225E-03 -.267E-02 -.939E-03 0.247E+03 0.476E+02 0.117E+02 -.288E+03 -.539E+02 -.155E+02 0.404E+02 0.638E+01 0.380E+01 0.225E-03 0.267E-02 -.939E-03 -.247E+03 0.476E+02 -.117E+02 0.288E+03 -.539E+02 0.155E+02 -.404E+02 0.638E+01 -.380E+01 -.225E-03 0.267E-02 0.939E-03 -.278E+03 0.174E+02 -.133E+01 0.325E+03 -.190E+02 0.234E+01 -.470E+02 0.164E+01 -.105E+01 -.975E-04 -.185E-03 0.106E-02 0.278E+03 0.174E+02 0.133E+01 -.325E+03 -.190E+02 -.234E+01 0.470E+02 0.164E+01 0.105E+01 0.975E-04 -.185E-03 -.106E-02 0.278E+03 -.174E+02 0.133E+01 -.325E+03 0.190E+02 -.234E+01 0.470E+02 -.164E+01 0.105E+01 0.975E-04 0.185E-03 -.106E-02 -.278E+03 -.174E+02 -.133E+01 0.325E+03 0.190E+02 0.234E+01 -.470E+02 -.164E+01 -.105E+01 -.975E-04 0.185E-03 0.106E-02 -.111E+02 0.137E-05 -.121E+03 -.306E+01 0.245E-05 0.889E+02 0.141E+02 0.698E-10 0.324E+02 0.105E-02 0.331E-07 0.220E-02 0.111E+02 -.137E-05 0.121E+03 0.306E+01 -.245E-05 -.889E+02 -.141E+02 -.698E-10 -.324E+02 -.105E-02 -.330E-07 -.220E-02 0.732E+00 0.914E-06 -.111E+03 -.486E+01 -.208E-05 0.779E+02 0.410E+01 0.707E-10 0.328E+02 0.171E-02 0.384E-07 0.837E-03 -.732E+00 -.914E-06 0.111E+03 0.486E+01 0.208E-05 -.779E+02 -.410E+01 -.707E-10 -.328E+02 -.171E-02 -.384E-07 -.837E-03 0.262E+02 0.533E+02 -.757E+00 -.314E+02 -.212E+02 -.918E+01 0.526E+01 -.321E+02 0.995E+01 -.209E-02 0.122E-04 -.668E-03 -.262E+02 0.533E+02 0.757E+00 0.314E+02 -.212E+02 0.918E+01 -.526E+01 -.321E+02 -.995E+01 0.209E-02 0.123E-04 0.668E-03 -.262E+02 -.533E+02 0.757E+00 0.314E+02 0.212E+02 0.918E+01 -.526E+01 0.321E+02 -.995E+01 0.209E-02 -.122E-04 0.668E-03 0.262E+02 -.533E+02 -.757E+00 -.314E+02 0.212E+02 -.918E+01 0.526E+01 0.321E+02 0.995E+01 -.209E-02 -.123E-04 -.668E-03 0.191E+02 -.107E+03 0.157E+03 -.539E+02 0.100E+03 -.175E+03 0.348E+02 0.684E+01 0.184E+02 0.880E-03 -.334E-02 0.109E-02 -.191E+02 -.107E+03 -.157E+03 0.539E+02 0.100E+03 0.175E+03 -.348E+02 0.684E+01 -.184E+02 -.881E-03 -.334E-02 -.109E-02 -.191E+02 0.107E+03 -.157E+03 0.539E+02 -.100E+03 0.175E+03 -.348E+02 -.684E+01 -.184E+02 -.880E-03 0.334E-02 -.109E-02 0.191E+02 0.107E+03 0.157E+03 -.539E+02 -.100E+03 -.175E+03 0.348E+02 -.684E+01 0.184E+02 0.881E-03 0.334E-02 0.109E-02 0.221E+02 0.104E+03 0.112E+03 -.591E+02 -.921E+02 -.115E+03 0.370E+02 -.124E+02 0.321E+01 -.907E-03 -.138E-02 -.251E-02 -.221E+02 0.104E+03 -.112E+03 0.591E+02 -.921E+02 0.115E+03 -.370E+02 -.124E+02 -.321E+01 0.907E-03 -.138E-02 0.251E-02 -.221E+02 -.104E+03 -.112E+03 0.591E+02 0.921E+02 0.115E+03 -.370E+02 0.124E+02 -.321E+01 0.907E-03 0.138E-02 0.251E-02 0.221E+02 -.104E+03 0.112E+03 -.591E+02 0.921E+02 -.115E+03 0.370E+02 0.124E+02 0.321E+01 -.907E-03 0.138E-02 -.251E-02 -.179E+02 0.343E+02 -.294E+02 0.390E+02 -.120E+02 0.424E+02 -.211E+02 -.223E+02 -.130E+02 -.120E-02 -.931E-03 -.484E-03 0.179E+02 0.343E+02 0.294E+02 -.390E+02 -.120E+02 -.424E+02 0.211E+02 -.223E+02 0.130E+02 0.120E-02 -.931E-03 0.484E-03 0.179E+02 -.343E+02 0.294E+02 -.390E+02 0.120E+02 -.424E+02 0.211E+02 0.223E+02 0.130E+02 0.120E-02 0.931E-03 0.484E-03 -.179E+02 -.343E+02 -.294E+02 0.390E+02 0.120E+02 0.424E+02 -.211E+02 0.223E+02 -.130E+02 -.120E-02 0.931E-03 -.484E-03 0.335E+02 0.227E-05 -.524E+02 -.617E+02 0.324E-07 0.294E+02 0.282E+02 0.494E-10 0.229E+02 0.294E-02 0.460E-07 0.508E-03 -.335E+02 -.227E-05 0.524E+02 0.617E+02 -.324E-07 -.294E+02 -.282E+02 -.494E-10 -.229E+02 -.294E-02 -.460E-07 -.508E-03 -.733E+02 0.925E-06 -.366E+02 0.812E+02 0.543E-06 0.381E+02 -.789E+01 -.305E-11 -.141E+01 0.153E-03 -.199E-08 0.263E-03 0.733E+02 -.925E-06 0.366E+02 -.812E+02 -.543E-06 -.381E+02 0.789E+01 0.305E-11 0.141E+01 -.153E-03 0.199E-08 -.263E-03 0.309E+02 -.135E-06 -.938E+02 -.348E+02 0.413E-06 0.101E+03 0.397E+01 -.161E-10 -.748E+01 0.126E-03 -.675E-08 0.462E-03 -.309E+02 0.135E-06 0.938E+02 0.348E+02 -.413E-06 -.101E+03 -.397E+01 0.161E-10 0.748E+01 -.126E-03 0.675E-08 -.462E-03 -.530E+02 -.111E-05 -.390E+02 0.598E+02 -.183E-06 0.419E+02 -.677E+01 -.604E-11 -.280E+01 0.521E-03 0.746E-08 0.180E-03 0.530E+02 0.111E-05 0.390E+02 -.598E+02 0.183E-06 -.419E+02 0.677E+01 0.604E-11 0.280E+01 -.521E-03 -.746E-08 -.180E-03 0.483E+02 -.197E-06 -.898E+02 -.535E+02 0.611E-07 0.965E+02 0.521E+01 -.143E-10 -.665E+01 0.139E-03 0.125E-08 0.161E-03 -.483E+02 0.197E-06 0.898E+02 0.535E+02 -.611E-07 -.965E+02 -.521E+01 0.143E-10 0.665E+01 -.139E-03 -.125E-08 -.161E-03 -.363E+02 0.274E+02 -.484E+02 0.407E+02 -.293E+02 0.536E+02 -.442E+01 0.191E+01 -.513E+01 -.357E-03 0.164E-03 -.842E-04 0.363E+02 0.274E+02 0.484E+02 -.407E+02 -.293E+02 -.536E+02 0.442E+01 0.191E+01 0.513E+01 0.357E-03 0.164E-03 0.842E-04 0.363E+02 -.274E+02 0.484E+02 -.407E+02 0.293E+02 -.536E+02 0.442E+01 -.191E+01 0.513E+01 0.357E-03 -.164E-03 0.842E-04 -.363E+02 -.274E+02 -.484E+02 0.407E+02 0.293E+02 0.536E+02 -.442E+01 -.191E+01 -.513E+01 -.357E-03 -.164E-03 -.842E-04 0.411E+02 0.658E+02 0.191E+02 -.452E+02 -.720E+02 -.209E+02 0.415E+01 0.616E+01 0.183E+01 -.336E-03 0.220E-04 -.213E-03 -.411E+02 0.658E+02 -.191E+02 0.452E+02 -.720E+02 0.209E+02 -.415E+01 0.616E+01 -.183E+01 0.336E-03 0.220E-04 0.213E-03 -.411E+02 -.658E+02 -.191E+02 0.452E+02 0.720E+02 0.209E+02 -.415E+01 -.616E+01 -.183E+01 0.336E-03 -.220E-04 0.213E-03 0.411E+02 -.658E+02 0.191E+02 -.452E+02 0.720E+02 -.209E+02 0.415E+01 -.616E+01 0.183E+01 -.336E-03 -.220E-04 -.213E-03 -.628E+02 -.191E+02 0.465E+02 0.698E+02 0.188E+02 -.501E+02 -.699E+01 0.281E+00 0.354E+01 0.229E-03 -.489E-03 0.362E-04 0.628E+02 -.191E+02 -.465E+02 -.698E+02 0.188E+02 0.501E+02 0.699E+01 0.281E+00 -.354E+01 -.229E-03 -.489E-03 -.362E-04 0.628E+02 0.191E+02 -.465E+02 -.698E+02 -.188E+02 0.501E+02 0.699E+01 -.281E+00 -.354E+01 -.229E-03 0.489E-03 -.362E-04 -.628E+02 0.191E+02 0.465E+02 0.698E+02 -.188E+02 -.501E+02 -.699E+01 -.281E+00 0.354E+01 0.229E-03 0.489E-03 0.362E-04 -.181E+02 -.455E+02 -.237E+02 0.193E+02 0.491E+02 0.306E+02 -.119E+01 -.353E+01 -.689E+01 0.108E-03 -.627E-03 -.544E-04 0.181E+02 -.455E+02 0.237E+02 -.193E+02 0.491E+02 -.306E+02 0.119E+01 -.353E+01 0.689E+01 -.108E-03 -.627E-03 0.544E-04 0.181E+02 0.455E+02 0.237E+02 -.193E+02 -.491E+02 -.306E+02 0.119E+01 0.353E+01 0.689E+01 -.108E-03 0.627E-03 0.544E-04 -.181E+02 0.455E+02 -.237E+02 0.193E+02 -.491E+02 0.306E+02 -.119E+01 0.353E+01 -.689E+01 0.108E-03 0.627E-03 -.544E-04 -.531E+02 0.261E+02 0.649E+02 0.587E+02 -.264E+02 -.711E+02 -.561E+01 0.253E+00 0.625E+01 -.179E-03 -.181E-03 -.281E-03 0.531E+02 0.261E+02 -.649E+02 -.587E+02 -.264E+02 0.711E+02 0.561E+01 0.253E+00 -.625E+01 0.179E-03 -.181E-03 0.281E-03 0.531E+02 -.261E+02 -.649E+02 -.587E+02 0.264E+02 0.711E+02 0.561E+01 -.253E+00 -.625E+01 0.179E-03 0.181E-03 0.281E-03 -.531E+02 -.261E+02 0.649E+02 0.587E+02 0.264E+02 -.711E+02 -.561E+01 -.253E+00 0.625E+01 -.179E-03 0.181E-03 -.281E-03 -.313E+02 0.512E+02 -.239E+02 0.341E+02 -.553E+02 0.301E+02 -.274E+01 0.413E+01 -.628E+01 -.155E-03 -.836E-04 -.443E-03 0.313E+02 0.512E+02 0.239E+02 -.341E+02 -.553E+02 -.301E+02 0.274E+01 0.413E+01 0.628E+01 0.155E-03 -.836E-04 0.443E-03 0.313E+02 -.512E+02 0.239E+02 -.341E+02 0.553E+02 -.301E+02 0.274E+01 -.413E+01 0.628E+01 0.155E-03 0.836E-04 0.443E-03 -.313E+02 -.512E+02 -.239E+02 0.341E+02 0.553E+02 0.301E+02 -.274E+01 -.413E+01 -.628E+01 -.155E-03 0.836E-04 -.443E-03 -.365E+01 0.801E+02 -.290E+01 0.443E+01 -.878E+02 0.229E+01 -.816E+00 0.766E+01 0.609E+00 -.320E-03 -.106E-03 -.908E-04 0.365E+01 0.801E+02 0.290E+01 -.443E+01 -.878E+02 -.229E+01 0.816E+00 0.766E+01 -.609E+00 0.320E-03 -.106E-03 0.908E-04 0.365E+01 -.801E+02 0.290E+01 -.443E+01 0.878E+02 -.229E+01 0.816E+00 -.766E+01 -.609E+00 0.320E-03 0.106E-03 0.908E-04 -.365E+01 -.801E+02 -.290E+01 0.443E+01 0.878E+02 0.229E+01 -.816E+00 -.766E+01 0.609E+00 -.320E-03 0.106E-03 -.908E-04 0.463E+02 -.967E+01 0.208E+02 -.531E+02 0.114E+02 -.247E+02 0.677E+01 -.170E+01 0.381E+01 -.198E-03 -.187E-03 -.396E-04 -.463E+02 -.967E+01 -.208E+02 0.531E+02 0.114E+02 0.247E+02 -.677E+01 -.170E+01 -.381E+01 0.198E-03 -.187E-03 0.396E-04 -.463E+02 0.967E+01 -.208E+02 0.531E+02 -.114E+02 0.247E+02 -.677E+01 0.170E+01 -.381E+01 0.198E-03 0.187E-03 0.396E-04 0.463E+02 0.967E+01 0.208E+02 -.531E+02 -.114E+02 -.247E+02 0.677E+01 0.170E+01 0.381E+01 -.198E-03 0.187E-03 -.396E-04 -.594E+02 0.130E-05 0.157E+02 0.664E+02 0.173E-06 -.182E+02 -.707E+01 0.529E-11 0.246E+01 0.483E-03 0.870E-08 0.169E-04 0.594E+02 -.130E-05 -.157E+02 -.664E+02 -.173E-06 0.182E+02 0.707E+01 -.529E-11 -.246E+01 -.483E-03 -.870E-08 -.169E-04 0.135E+02 -.367E-07 -.801E+02 -.139E+02 -.117E-07 0.883E+02 0.439E+00 -.175E-10 -.814E+01 0.405E-03 0.122E-07 -.128E-04 -.135E+02 0.367E-07 0.801E+02 0.139E+02 0.117E-07 -.883E+02 -.439E+00 0.175E-10 0.814E+01 -.405E-03 -.122E-07 0.128E-04 ----------------------------------------------------------------------------------------------- -.164E-09 -.252E-09 0.352E-09 0.286E-12 0.333E-12 0.284E-13 -.178E-13 0.195E-13 0.355E-14 0.501E-10 0.282E-10 -.350E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42457 0.00000 3.85805 0.014175 -0.000000 -0.001962 5.54545 0.00000 5.47275 -0.014175 0.000000 0.001962 2.93747 0.00000 8.85815 -0.004024 0.000000 0.008370 16.03255 0.00000 0.47265 0.004024 -0.000000 -0.008370 23.00127 4.93703 7.77810 0.004150 0.004344 -0.003399 15.86209 4.93703 1.33614 -0.004150 0.004344 0.003399 5.91542 3.09366 1.44442 -0.004150 -0.004344 0.003399 13.05460 3.09366 7.88638 0.004150 -0.004344 -0.003399 9.48501 0.00000 4.66540 -0.000000 0.000000 0.000000 0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.51168 4.01535 4.71954 -0.000000 0.000000 0.000000 14.45835 4.01535 4.61126 -0.000000 0.000000 0.000000 19.69857 4.01704 2.13799 -0.000325 0.009913 -0.003873 19.16479 4.01704 6.97625 0.000325 0.009913 0.003873 9.21812 4.01365 7.08453 0.000325 -0.009913 0.003873 9.75190 4.01365 2.24627 -0.000325 -0.009913 -0.003873 21.32852 5.28029 4.70667 -0.000776 0.029665 -0.012992 17.53484 5.28029 4.40757 0.000776 0.029665 0.012992 7.58817 2.75040 4.51585 0.000776 -0.029665 0.012992 11.38185 2.75040 4.81495 -0.000776 -0.029665 -0.012992 17.03828 2.75003 9.23469 0.039697 -0.005009 0.030778 21.82509 2.75003 -0.12044 -0.039697 -0.005009 -0.030778 11.87842 5.28067 -0.01217 -0.039697 0.005009 -0.030778 7.09161 5.28067 9.34296 0.039697 0.005009 0.030778 3.89184 0.00000 2.55579 0.005662 0.000000 0.011327 15.07818 0.00000 6.77501 -0.005662 -0.000000 -0.011327 2.25726 0.00000 5.78605 0.006358 -0.000000 -0.004698 16.71276 0.00000 3.54475 -0.006358 0.000000 0.004698 23.41274 6.23995 1.01990 -0.008484 0.006568 -0.011323 15.45063 6.23995 8.09434 0.008484 0.006568 0.011323 5.50395 1.79074 8.20262 0.008484 -0.006568 0.011323 13.46607 1.79074 1.12818 -0.008484 -0.006568 -0.011323 20.43645 3.86327 8.55794 0.006650 -0.013982 0.011707 18.42691 3.86327 0.55630 -0.006650 -0.013982 -0.011707 8.48024 4.16742 0.66458 -0.006650 0.013982 -0.011707 10.48978 4.16742 8.66622 0.006650 0.013982 0.011707 20.91863 4.17095 3.81775 0.001391 0.000025 0.008444 17.94473 4.17095 5.29650 -0.001391 0.000025 -0.008444 7.99806 3.85974 5.40477 -0.001391 -0.000025 -0.008444 10.97196 3.85974 3.92602 0.001391 -0.000025 0.008444 20.75041 5.09596 6.05171 -0.003048 0.006231 0.006807 18.11295 5.09596 3.06253 0.003048 0.006231 -0.006807 8.16628 2.93474 3.17081 0.003048 -0.006231 -0.006807 10.80374 2.93474 6.15999 -0.003048 -0.006231 0.006807 20.88274 6.59393 4.11739 0.005668 -0.018244 0.005420 17.98063 6.59393 4.99685 -0.005668 -0.018244 -0.005420 8.03396 1.43676 5.10513 -0.005668 0.018244 -0.005420 10.93607 1.43676 4.22567 0.005668 0.018244 0.005420 20.38372 1.45017 8.85207 0.004854 0.007736 0.003560 18.47964 1.45017 0.26217 -0.004854 0.007736 -0.003560 8.53297 6.58052 0.37045 -0.004854 -0.007736 -0.003560 10.43705 6.58052 8.96035 0.004854 -0.007736 0.003560 21.28916 2.95136 1.25822 -0.004466 -0.000869 -0.000574 17.57420 2.95136 7.85603 0.004466 -0.000869 0.000574 7.62753 5.07933 7.96430 0.004466 0.000869 0.000574 11.34249 5.07933 1.36649 -0.004466 0.000869 -0.000574 22.81595 5.35236 4.80509 -0.002094 -0.000684 0.006004 16.04741 5.35236 4.30915 0.002094 -0.000684 -0.006004 6.10074 2.67833 4.41743 0.002094 0.000684 -0.006004 12.86928 2.67833 4.91337 -0.002094 0.000684 0.006004 3.40150 2.69540 0.11507 0.013771 -0.002110 -0.002435 15.56852 2.69540 9.21573 -0.013771 -0.002110 0.002435 25.51520 5.33529 9.10745 -0.013771 0.002110 0.002435 13.34817 5.33529 0.00679 0.013771 0.002110 -0.002435 0.73023 0.00000 1.94492 -0.025865 0.000000 0.018935 18.23980 0.00000 7.38588 0.025865 -0.000000 -0.018935 10.01352 0.00000 6.62418 -0.023000 0.000000 0.014391 8.95650 0.00000 2.70662 0.023000 -0.000000 -0.014391 3.64684 2.74952 6.11555 0.017483 -0.001485 -0.012728 15.32318 2.74952 3.21525 -0.017483 -0.001485 0.012728 25.26985 5.28117 3.10697 -0.017483 0.001485 0.012728 13.59351 5.28117 6.00727 0.017483 0.001485 -0.012728 20.42122 5.84205 1.48714 -0.012151 0.008627 -0.015397 18.44214 5.84205 7.62710 0.012151 0.008627 0.015397 8.49547 2.18864 7.73538 0.012151 -0.008627 0.015397 10.47455 2.18864 1.59542 -0.012151 -0.008627 -0.015397 19.83010 2.20934 6.18136 -0.006048 -0.007316 0.041394 19.03326 2.20934 2.93288 0.006048 -0.007316 -0.041394 9.08659 5.82135 3.04116 0.006048 0.007316 -0.041394 9.88343 5.82135 6.28964 -0.006048 0.007316 0.041394 3.60280 2.99813 3.18756 0.020219 -0.024176 0.008827 15.36722 2.99813 6.14324 -0.020219 -0.024176 -0.008827 25.31389 5.03256 6.03496 -0.020219 0.024176 -0.008827 13.54947 5.03256 3.07928 0.020219 0.024176 0.008827 12.29304 0.00000 7.88687 -0.000677 0.000000 0.003723 6.67698 0.00000 1.44393 0.000677 -0.000000 -0.003723 1.69543 0.00000 2.13374 0.006064 -0.000000 -0.008024 17.27459 0.00000 7.19706 -0.006064 0.000000 0.008024 0.28597 0.00000 2.80929 0.006666 -0.000000 -0.008516 18.68406 0.00000 6.52150 -0.006666 0.000000 0.008516 10.93160 0.00000 7.02070 -0.003836 -0.000000 -0.008124 8.03842 0.00000 2.31010 0.003836 0.000000 0.008124 9.41845 0.00000 7.39242 0.013432 -0.000000 -0.003888 9.55158 0.00000 1.93838 -0.013432 0.000000 0.003888 4.27431 2.45357 6.84450 -0.009771 -0.000353 0.003267 14.69571 2.45357 2.48629 0.009771 -0.000353 -0.003267 24.64238 5.57712 2.37801 0.009771 0.000353 -0.003267 14.22098 5.57712 6.73623 -0.009771 0.000353 0.003267 3.12238 1.93908 5.88698 -0.007780 -0.000226 -0.006022 15.84764 1.93908 3.44381 0.007780 -0.000226 0.006022 25.79431 6.09161 3.33553 0.007780 0.000226 0.006022 13.06905 6.09161 5.77871 -0.007780 0.000226 -0.006022 21.31400 5.80949 1.06287 0.007103 -0.001978 -0.002518 17.54936 5.80949 8.05137 -0.007103 -0.001978 0.002518 7.60269 2.22120 8.15965 -0.007103 0.001978 0.002518 11.36733 2.22120 1.17115 0.007103 0.001978 -0.002518 20.59451 6.28422 2.35463 0.000129 -0.002066 -0.016207 18.26885 6.28422 6.75961 -0.000129 -0.002066 0.016207 8.32218 1.74647 6.86789 -0.000129 0.002066 0.016207 10.64784 1.74647 2.46291 0.000129 0.002066 -0.016207 20.49845 2.17538 5.47297 0.005715 0.006408 -0.021200 18.36491 2.17538 3.64127 -0.005715 0.006408 0.021200 8.41824 5.85532 3.74955 -0.005715 -0.006408 0.021200 10.55178 5.85532 5.58125 0.005715 -0.006408 -0.021200 20.19162 1.69887 6.94386 0.019492 0.008576 -0.018822 18.67174 1.69887 2.17038 -0.019492 0.008576 0.018822 8.72507 6.33183 2.27866 -0.019492 -0.008576 0.018822 10.24495 6.33183 7.05214 0.019492 -0.008576 -0.018822 3.69886 2.01666 3.10368 -0.005355 0.008733 0.006649 15.27116 2.01666 6.22712 0.005355 0.008733 -0.006649 25.21783 6.01403 6.11884 0.005355 -0.008733 -0.006649 13.64553 6.01403 2.99540 -0.005355 -0.008733 0.006649 22.65337 3.19662 2.49608 0.000831 0.018005 -0.000828 16.20999 3.19662 6.61816 -0.000831 0.018005 0.000828 6.26332 4.83407 6.72644 -0.000831 -0.018005 0.000828 12.70670 4.83407 2.60436 0.000831 -0.018005 -0.000828 13.24004 0.00000 7.58917 0.002882 -0.000000 -0.004409 5.72998 0.00000 1.74163 -0.002882 0.000000 0.004409 12.26787 0.00000 8.86748 0.003988 -0.000000 -0.002067 6.70215 0.00000 0.46331 -0.003988 0.000000 0.002067 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7399490996 eV energy without entropy= -689.7399490996 energy(sigma->0) = -689.73994910 d Force = 0.1248869E-03[-0.110E-04, 0.261E-03] d Energy = 0.1629872E-03-0.381E-04 d Force = 0.9182161E+00[ 0.918E+00, 0.919E+00] d Ewald = 0.4884118E+00 0.430E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.7711350E-03 (-0.6372924E-02) number of electron 560.0000021 magnetization augmentation part 35.0896057 magnetization free energy = -0.677365798549E+03 energy without entropy= -0.677365798549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8864282E-04 (-0.1510032E-03) number of electron 560.0000021 magnetization augmentation part 35.0890191 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9604 0.9604 free energy = -0.677365887192E+03 energy without entropy= -0.677365887192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1691633E-04 (-0.6044354E-05) number of electron 560.0000021 magnetization augmentation part 35.0889636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2643 1.1555 1.3731 free energy = -0.677365870275E+03 energy without entropy= -0.677365870275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.6664581E-05 (-0.2407278E-05) number of electron 560.0000021 magnetization augmentation part 35.0889636 magnetization free energy = -0.677365863611E+03 energy without entropy= -0.677365863611E+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 -35.4940 2 -35.4940 3 -35.1119 4 -35.1119 5 -35.0355 6 -35.0355 7 -35.0355 8 -35.0355 9 -39.1220 10 -39.1710 11 -39.0462 12 -39.0462 13 -39.0284 14 -39.0284 15 -39.0284 16 -39.0284 17 -95.1356 18 -95.1356 19 -95.1356 20 -95.1356 21 -94.8462 22 -94.8462 23 -94.8462 24 -94.8462 25 -93.8660 26 -93.8660 27 -93.3198 28 -93.3198 29 -93.2319 30 -93.2319 31 -93.2319 32 -93.2319 33 -74.4093 34 -74.4092 35 -74.4093 36 -74.4092 37 -74.6342 38 -74.6342 39 -74.6342 40 -74.6342 41 -74.6183 42 -74.6183 43 -74.6183 44 -74.6183 45 -74.8156 46 -74.8156 47 -74.8156 48 -74.8156 49 -74.5749 50 -74.5749 51 -74.5749 52 -74.5749 53 -74.5091 54 -74.5091 55 -74.5091 56 -74.5091 57 -74.7081 58 -74.7081 59 -74.7081 60 -74.7081 61 -74.1765 62 -74.1765 63 -74.1765 64 -74.1765 65 -75.2067 66 -75.2067 67 -74.8728 68 -74.8728 69 -75.0869 70 -75.0869 71 -75.0869 72 -75.0869 73 -74.8288 74 -74.8288 75 -74.8288 76 -74.8288 77 -75.3418 78 -75.3418 79 -75.3418 80 -75.3418 81 -75.1052 82 -75.1052 83 -75.1052 84 -75.1052 85 -75.0701 86 -75.0701 87 -38.7161 88 -38.7161 89 -39.1206 90 -39.1206 91 -38.0149 92 -38.0149 93 -38.9526 94 -38.9526 95 -38.2336 96 -38.2336 97 -38.2336 98 -38.2336 99 -38.5597 100 -38.5597 101 -38.5597 102 -38.5597 103 -38.2302 104 -38.2302 105 -38.2302 106 -38.2302 107 -38.4656 108 -38.4656 109 -38.4656 110 -38.4656 111 -39.0915 112 -39.0914 113 -39.0915 114 -39.0914 115 -38.8085 116 -38.8085 117 -38.8085 118 -38.8085 119 -38.6015 120 -38.6015 121 -38.6015 122 -38.6015 123 -38.4422 124 -38.4422 125 -38.4422 126 -38.4422 127 -38.5750 128 -38.5750 129 -38.7430 130 -38.7430 E-fermi : -0.2424 XC(G=0): -8.5449 alpha+bet : -7.7321 Fermi energy: -0.2423618505 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2112 2.00000 2 -28.2112 2.00000 3 -27.8473 2.00000 4 -27.8472 2.00000 5 -27.7661 2.00000 6 -27.7661 2.00000 7 -27.7598 2.00000 8 -27.7597 2.00000 9 -23.5620 2.00000 10 -23.5534 2.00000 11 -23.4964 2.00000 12 -23.4936 2.00000 13 -23.2491 2.00000 14 -23.2436 2.00000 15 -23.1894 2.00000 16 -23.1849 2.00000 17 -20.1072 2.00000 18 -20.0765 2.00000 19 -20.0504 2.00000 20 -20.0193 2.00000 21 -19.9266 2.00000 22 -19.9060 2.00000 23 -19.8823 2.00000 24 -19.8783 2.00000 25 -19.8511 2.00000 26 -19.8294 2.00000 27 -19.7836 2.00000 28 -19.7817 2.00000 29 -19.7016 2.00000 30 -19.6978 2.00000 31 -19.6754 2.00000 32 -19.6640 2.00000 33 -19.6610 2.00000 34 -19.6442 2.00000 35 -19.6337 2.00000 36 -19.6250 2.00000 37 -19.4147 2.00000 38 -19.3773 2.00000 39 -19.3695 2.00000 40 -19.3581 2.00000 41 -19.3266 2.00000 42 -19.3266 2.00000 43 -19.2997 2.00000 44 -19.2955 2.00000 45 -19.2847 2.00000 46 -19.2762 2.00000 47 -19.2250 2.00000 48 -19.2140 2.00000 49 -19.1897 2.00000 50 -19.1509 2.00000 51 -19.0932 2.00000 52 -19.0727 2.00000 53 -19.0677 2.00000 54 -19.0568 2.00000 55 -19.0099 2.00000 56 -19.0086 2.00000 57 -19.0072 2.00000 58 -18.9932 2.00000 59 -18.9616 2.00000 60 -18.9391 2.00000 61 -18.9040 2.00000 62 -18.8776 2.00000 63 -13.5234 2.00000 64 -13.5221 2.00000 65 -12.9870 2.00000 66 -12.9821 2.00000 67 -12.9030 2.00000 68 -12.9008 2.00000 69 -12.8521 2.00000 70 -12.8494 2.00000 71 -11.7131 2.00000 72 -11.7130 2.00000 73 -11.7125 2.00000 74 -11.7106 2.00000 75 -11.6856 2.00000 76 -11.6855 2.00000 77 -11.3816 2.00000 78 -11.3759 2.00000 79 -11.3551 2.00000 80 -11.3545 2.00000 81 -11.3488 2.00000 82 -11.3476 2.00000 83 -11.3347 2.00000 84 -11.3342 2.00000 85 -11.3083 2.00000 86 -11.3065 2.00000 87 -11.2811 2.00000 88 -11.2769 2.00000 89 -11.2549 2.00000 90 -11.2521 2.00000 91 -11.2513 2.00000 92 -11.2496 2.00000 93 -11.2403 2.00000 94 -11.2380 2.00000 95 -9.6029 2.00000 96 -9.4351 2.00000 97 -9.3974 2.00000 98 -9.2327 2.00000 99 -9.2320 2.00000 100 -8.9965 2.00000 101 -8.9872 2.00000 102 -8.8385 2.00000 103 -8.1537 2.00000 104 -8.0168 2.00000 105 -7.9486 2.00000 106 -7.8595 2.00000 107 -7.8594 2.00000 108 -7.8279 2.00000 109 -7.7788 2.00000 110 -7.7525 2.00000 111 -7.7327 2.00000 112 -7.6503 2.00000 113 -7.6275 2.00000 114 -7.5978 2.00000 115 -7.5922 2.00000 116 -7.5788 2.00000 117 -7.5301 2.00000 118 -7.4907 2.00000 119 -7.4606 2.00000 120 -7.4479 2.00000 121 -7.3947 2.00000 122 -7.3169 2.00000 123 -7.3083 2.00000 124 -7.2072 2.00000 125 -7.1336 2.00000 126 -7.1219 2.00000 127 -7.0977 2.00000 128 -7.0080 2.00000 129 -6.9201 2.00000 130 -6.8734 2.00000 131 -6.7773 2.00000 132 -6.7706 2.00000 133 -6.7477 2.00000 134 -6.7223 2.00000 135 -6.6783 2.00000 136 -6.6422 2.00000 137 -6.5157 2.00000 138 -6.5146 2.00000 139 -6.5127 2.00000 140 -6.3886 2.00000 141 -6.3672 2.00000 142 -6.3625 2.00000 143 -6.2416 2.00000 144 -6.2328 2.00000 145 -6.0828 2.00000 146 -6.0795 2.00000 147 -5.8939 2.00000 148 -5.8542 2.00000 149 -5.4943 2.00000 150 -5.4601 2.00000 151 -5.3235 2.00000 152 -5.3024 2.00000 153 -5.0919 2.00000 154 -5.0427 2.00000 155 -5.0271 2.00000 156 -4.9794 2.00000 157 -4.9704 2.00000 158 -4.8143 2.00000 159 -4.7242 2.00000 160 -4.7058 2.00000 161 -4.6993 2.00000 162 -4.5976 2.00000 163 -4.5807 2.00000 164 -4.5427 2.00000 165 -4.4769 2.00000 166 -4.4482 2.00000 167 -4.2900 2.00000 168 -4.2764 2.00000 169 -3.9419 2.00000 170 -3.8534 2.00000 171 -3.8299 2.00000 172 -3.7964 2.00000 173 -3.7597 2.00000 174 -3.7307 2.00000 175 -3.6566 2.00000 176 -3.6189 2.00000 177 -3.6153 2.00000 178 -3.5778 2.00000 179 -3.5406 2.00000 180 -3.4906 2.00000 181 -3.4042 2.00000 182 -3.3920 2.00000 183 -3.3870 2.00000 184 -3.3773 2.00000 185 -3.3347 2.00000 186 -3.3194 2.00000 187 -3.2964 2.00000 188 -3.2651 2.00000 189 -3.2584 2.00000 190 -3.2365 2.00000 191 -3.1804 2.00000 192 -3.1317 2.00000 193 -3.1143 2.00000 194 -3.0930 2.00000 195 -3.0526 2.00000 196 -2.9856 2.00000 197 -2.9701 2.00000 198 -2.9615 2.00000 199 -2.9445 2.00000 200 -2.8891 2.00000 201 -2.8719 2.00000 202 -2.8082 2.00000 203 -2.7324 2.00000 204 -2.7291 2.00000 205 -2.7169 2.00000 206 -2.6846 2.00000 207 -2.6702 2.00000 208 -2.6550 2.00000 209 -2.5440 2.00000 210 -2.5256 2.00000 211 -2.4371 2.00000 212 -2.4021 2.00000 213 -2.4006 2.00000 214 -2.3926 2.00000 215 -2.3436 2.00000 216 -2.3295 2.00000 217 -2.3141 2.00000 218 -2.2460 2.00000 219 -2.2269 2.00000 220 -2.1571 2.00000 221 -2.0789 2.00000 222 -2.0666 2.00000 223 -2.0608 2.00000 224 -1.9232 2.00000 225 -1.9232 2.00000 226 -1.9090 2.00000 227 -1.8920 2.00000 228 -1.8738 2.00000 229 -1.6861 2.00000 230 -1.6851 2.00000 231 -1.6803 2.00000 232 -1.6641 2.00000 233 -1.6284 2.00000 234 -1.6198 2.00000 235 -1.5673 2.00000 236 -1.5283 2.00000 237 -1.4336 2.00000 238 -1.4206 2.00000 239 -1.4102 2.00000 240 -1.3568 2.00000 241 -1.3251 2.00000 242 -1.3149 2.00000 243 -1.3099 2.00000 244 -1.3058 2.00000 245 -1.2685 2.00000 246 -1.2235 2.00000 247 -1.2182 2.00000 248 -1.1989 2.00000 249 -1.1952 2.00000 250 -1.1788 2.00000 251 -1.1438 2.00000 252 -1.1080 2.00000 253 -1.1015 2.00000 254 -1.0842 2.00000 255 -1.0778 2.00000 256 -1.0611 2.00000 257 -1.0424 2.00000 258 -1.0300 2.00000 259 -1.0124 2.00000 260 -1.0058 2.00000 261 -0.9908 2.00000 262 -0.9844 2.00000 263 -0.9837 2.00000 264 -0.9827 2.00000 265 -0.9668 2.00000 266 -0.9526 2.00000 267 -0.8982 2.00000 268 -0.8949 2.00000 269 -0.8685 2.00000 270 -0.8502 2.00000 271 -0.8095 2.00000 272 -0.8082 2.00000 273 -0.8028 2.00000 274 -0.7702 2.00000 275 -0.7021 2.00000 276 -0.6979 2.00000 277 -0.6953 2.00000 278 -0.6941 2.00000 279 -0.5012 2.00000 280 -0.4904 2.00000 281 4.4661 0.00000 282 5.5964 0.00000 283 5.7848 0.00000 284 6.0907 0.00000 285 6.1987 0.00000 286 6.3728 0.00000 287 6.4263 0.00000 288 6.4996 0.00000 289 6.6376 0.00000 290 6.7239 0.00000 291 6.8411 0.00000 292 6.9241 0.00000 293 6.9925 0.00000 294 7.0188 0.00000 295 7.1541 0.00000 296 7.1841 0.00000 297 7.1917 0.00000 298 7.2611 0.00000 299 7.4061 0.00000 300 7.4858 0.00000 301 7.4897 0.00000 302 7.5020 0.00000 303 7.5845 0.00000 304 7.5868 0.00000 305 7.5984 0.00000 306 7.6253 0.00000 307 7.6292 0.00000 308 7.7287 0.00000 309 7.7744 0.00000 310 7.7896 0.00000 311 7.8239 0.00000 312 7.8310 0.00000 313 7.8548 0.00000 314 7.9423 0.00000 315 7.9466 0.00000 316 7.9489 0.00000 317 8.0019 0.00000 318 8.0041 0.00000 319 8.0280 0.00000 320 8.0712 0.00000 321 8.0763 0.00000 322 8.1211 0.00000 323 8.1505 0.00000 324 8.2245 0.00000 325 8.2633 0.00000 326 8.2655 0.00000 327 8.2782 0.00000 328 8.2918 0.00000 329 8.3689 0.00000 330 8.4133 0.00000 331 8.4601 0.00000 332 8.4940 0.00000 333 8.5019 0.00000 334 8.5249 0.00000 335 8.5251 0.00000 336 8.5750 0.00000 337 8.6026 0.00000 338 8.6081 0.00000 339 8.7079 0.00000 340 8.7313 0.00000 341 8.7353 0.00000 342 8.7513 0.00000 343 8.7758 0.00000 344 8.8011 0.00000 345 8.8160 0.00000 346 8.8634 0.00000 347 8.9031 0.00000 348 8.9479 0.00000 349 8.9528 0.00000 350 9.0393 0.00000 351 9.0453 0.00000 352 9.0472 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2112 2.00000 2 -28.2112 2.00000 3 -27.8473 2.00000 4 -27.8473 2.00000 5 -27.7661 2.00000 6 -27.7661 2.00000 7 -27.7597 2.00000 8 -27.7597 2.00000 9 -23.5613 2.00000 10 -23.5541 2.00000 11 -23.4972 2.00000 12 -23.4928 2.00000 13 -23.2496 2.00000 14 -23.2431 2.00000 15 -23.1890 2.00000 16 -23.1854 2.00000 17 -20.1070 2.00000 18 -20.0761 2.00000 19 -20.0507 2.00000 20 -20.0201 2.00000 21 -19.9249 2.00000 22 -19.9050 2.00000 23 -19.8819 2.00000 24 -19.8801 2.00000 25 -19.8516 2.00000 26 -19.8295 2.00000 27 -19.7836 2.00000 28 -19.7827 2.00000 29 -19.6999 2.00000 30 -19.6992 2.00000 31 -19.6792 2.00000 32 -19.6625 2.00000 33 -19.6577 2.00000 34 -19.6417 2.00000 35 -19.6382 2.00000 36 -19.6237 2.00000 37 -19.4120 2.00000 38 -19.3795 2.00000 39 -19.3697 2.00000 40 -19.3597 2.00000 41 -19.3313 2.00000 42 -19.3223 2.00000 43 -19.2988 2.00000 44 -19.2967 2.00000 45 -19.2842 2.00000 46 -19.2737 2.00000 47 -19.2318 2.00000 48 -19.2103 2.00000 49 -19.1828 2.00000 50 -19.1562 2.00000 51 -19.0922 2.00000 52 -19.0730 2.00000 53 -19.0674 2.00000 54 -19.0577 2.00000 55 -19.0098 2.00000 56 -19.0089 2.00000 57 -19.0074 2.00000 58 -18.9924 2.00000 59 -18.9617 2.00000 60 -18.9389 2.00000 61 -18.9040 2.00000 62 -18.8778 2.00000 63 -13.5228 2.00000 64 -13.5228 2.00000 65 -12.9849 2.00000 66 -12.9843 2.00000 67 -12.9021 2.00000 68 -12.9018 2.00000 69 -12.8508 2.00000 70 -12.8503 2.00000 71 -11.7134 2.00000 72 -11.7129 2.00000 73 -11.7118 2.00000 74 -11.7111 2.00000 75 -11.6856 2.00000 76 -11.6855 2.00000 77 -11.3793 2.00000 78 -11.3791 2.00000 79 -11.3558 2.00000 80 -11.3557 2.00000 81 -11.3455 2.00000 82 -11.3453 2.00000 83 -11.3365 2.00000 84 -11.3359 2.00000 85 -11.3072 2.00000 86 -11.3071 2.00000 87 -11.2789 2.00000 88 -11.2788 2.00000 89 -11.2537 2.00000 90 -11.2532 2.00000 91 -11.2510 2.00000 92 -11.2507 2.00000 93 -11.2390 2.00000 94 -11.2390 2.00000 95 -9.5917 2.00000 96 -9.4638 2.00000 97 -9.3828 2.00000 98 -9.2657 2.00000 99 -9.1715 2.00000 100 -9.0485 2.00000 101 -8.9569 2.00000 102 -8.8433 2.00000 103 -8.1445 2.00000 104 -8.0187 2.00000 105 -7.9778 2.00000 106 -7.8589 2.00000 107 -7.8410 2.00000 108 -7.8244 2.00000 109 -7.7699 2.00000 110 -7.7698 2.00000 111 -7.6961 2.00000 112 -7.6929 2.00000 113 -7.6109 2.00000 114 -7.5974 2.00000 115 -7.5719 2.00000 116 -7.5622 2.00000 117 -7.5292 2.00000 118 -7.5246 2.00000 119 -7.4552 2.00000 120 -7.4459 2.00000 121 -7.3830 2.00000 122 -7.3260 2.00000 123 -7.2794 2.00000 124 -7.2231 2.00000 125 -7.1475 2.00000 126 -7.1279 2.00000 127 -7.1011 2.00000 128 -7.0872 2.00000 129 -6.8581 2.00000 130 -6.8445 2.00000 131 -6.8103 2.00000 132 -6.7720 2.00000 133 -6.7369 2.00000 134 -6.6849 2.00000 135 -6.6794 2.00000 136 -6.6391 2.00000 137 -6.5624 2.00000 138 -6.5208 2.00000 139 -6.4942 2.00000 140 -6.3853 2.00000 141 -6.3740 2.00000 142 -6.3614 2.00000 143 -6.2370 2.00000 144 -6.2348 2.00000 145 -6.0890 2.00000 146 -6.0711 2.00000 147 -5.8859 2.00000 148 -5.8626 2.00000 149 -5.4837 2.00000 150 -5.4667 2.00000 151 -5.3437 2.00000 152 -5.2989 2.00000 153 -5.0700 2.00000 154 -5.0534 2.00000 155 -5.0301 2.00000 156 -4.9846 2.00000 157 -4.9038 2.00000 158 -4.8700 2.00000 159 -4.7265 2.00000 160 -4.7225 2.00000 161 -4.6368 2.00000 162 -4.6174 2.00000 163 -4.5731 2.00000 164 -4.5573 2.00000 165 -4.4753 2.00000 166 -4.4677 2.00000 167 -4.2980 2.00000 168 -4.2723 2.00000 169 -3.9517 2.00000 170 -3.8680 2.00000 171 -3.8088 2.00000 172 -3.7939 2.00000 173 -3.7550 2.00000 174 -3.7277 2.00000 175 -3.6749 2.00000 176 -3.6578 2.00000 177 -3.5799 2.00000 178 -3.5726 2.00000 179 -3.5431 2.00000 180 -3.5119 2.00000 181 -3.3975 2.00000 182 -3.3951 2.00000 183 -3.3723 2.00000 184 -3.3626 2.00000 185 -3.3161 2.00000 186 -3.3150 2.00000 187 -3.3000 2.00000 188 -3.2885 2.00000 189 -3.2516 2.00000 190 -3.2339 2.00000 191 -3.1885 2.00000 192 -3.1140 2.00000 193 -3.1077 2.00000 194 -3.0792 2.00000 195 -3.0556 2.00000 196 -3.0203 2.00000 197 -3.0121 2.00000 198 -2.9647 2.00000 199 -2.9246 2.00000 200 -2.8663 2.00000 201 -2.8401 2.00000 202 -2.8270 2.00000 203 -2.7233 2.00000 204 -2.7228 2.00000 205 -2.7034 2.00000 206 -2.6901 2.00000 207 -2.6753 2.00000 208 -2.6598 2.00000 209 -2.5531 2.00000 210 -2.5193 2.00000 211 -2.4275 2.00000 212 -2.4249 2.00000 213 -2.3764 2.00000 214 -2.3730 2.00000 215 -2.3402 2.00000 216 -2.3304 2.00000 217 -2.3279 2.00000 218 -2.2807 2.00000 219 -2.2361 2.00000 220 -2.1358 2.00000 221 -2.0819 2.00000 222 -2.0682 2.00000 223 -2.0507 2.00000 224 -1.9334 2.00000 225 -1.9279 2.00000 226 -1.9025 2.00000 227 -1.8952 2.00000 228 -1.8822 2.00000 229 -1.6843 2.00000 230 -1.6811 2.00000 231 -1.6689 2.00000 232 -1.6533 2.00000 233 -1.6464 2.00000 234 -1.5980 2.00000 235 -1.5516 2.00000 236 -1.5489 2.00000 237 -1.4433 2.00000 238 -1.4290 2.00000 239 -1.4056 2.00000 240 -1.3473 2.00000 241 -1.3468 2.00000 242 -1.3211 2.00000 243 -1.2941 2.00000 244 -1.2896 2.00000 245 -1.2600 2.00000 246 -1.2382 2.00000 247 -1.2234 2.00000 248 -1.2232 2.00000 249 -1.1865 2.00000 250 -1.1565 2.00000 251 -1.1488 2.00000 252 -1.1147 2.00000 253 -1.1104 2.00000 254 -1.1057 2.00000 255 -1.0692 2.00000 256 -1.0671 2.00000 257 -1.0594 2.00000 258 -1.0211 2.00000 259 -1.0107 2.00000 260 -0.9987 2.00000 261 -0.9923 2.00000 262 -0.9766 2.00000 263 -0.9680 2.00000 264 -0.9659 2.00000 265 -0.9425 2.00000 266 -0.9282 2.00000 267 -0.9186 2.00000 268 -0.9016 2.00000 269 -0.8808 2.00000 270 -0.8596 2.00000 271 -0.8411 2.00000 272 -0.8091 2.00000 273 -0.8066 2.00000 274 -0.7652 2.00000 275 -0.7147 2.00000 276 -0.7072 2.00000 277 -0.6974 2.00000 278 -0.6467 2.00000 279 -0.5099 2.00000 280 -0.4990 2.00000 281 4.8128 0.00000 282 4.9821 0.00000 283 5.8968 0.00000 284 5.9678 0.00000 285 6.2343 0.00000 286 6.4113 0.00000 287 6.4455 0.00000 288 6.5558 0.00000 289 6.6930 0.00000 290 6.8071 0.00000 291 6.9282 0.00000 292 7.0154 0.00000 293 7.0683 0.00000 294 7.0853 0.00000 295 7.1017 0.00000 296 7.2243 0.00000 297 7.2313 0.00000 298 7.3436 0.00000 299 7.3516 0.00000 300 7.3667 0.00000 301 7.4337 0.00000 302 7.4490 0.00000 303 7.5438 0.00000 304 7.6013 0.00000 305 7.6148 0.00000 306 7.6475 0.00000 307 7.6881 0.00000 308 7.7020 0.00000 309 7.7152 0.00000 310 7.7706 0.00000 311 7.7881 0.00000 312 7.8115 0.00000 313 7.8391 0.00000 314 7.8635 0.00000 315 7.8894 0.00000 316 7.9403 0.00000 317 7.9635 0.00000 318 8.0130 0.00000 319 8.0405 0.00000 320 8.0648 0.00000 321 8.1057 0.00000 322 8.1470 0.00000 323 8.1600 0.00000 324 8.2052 0.00000 325 8.2663 0.00000 326 8.2733 0.00000 327 8.2951 0.00000 328 8.3124 0.00000 329 8.3629 0.00000 330 8.3723 0.00000 331 8.3916 0.00000 332 8.4473 0.00000 333 8.4790 0.00000 334 8.5173 0.00000 335 8.5544 0.00000 336 8.6034 0.00000 337 8.6079 0.00000 338 8.6503 0.00000 339 8.6740 0.00000 340 8.7428 0.00000 341 8.7561 0.00000 342 8.7589 0.00000 343 8.7803 0.00000 344 8.8050 0.00000 345 8.8244 0.00000 346 8.8553 0.00000 347 8.9334 0.00000 348 8.9675 0.00000 349 8.9752 0.00000 350 9.0034 0.00000 351 9.0183 0.00000 352 9.0599 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2112 2.00000 2 -28.2112 2.00000 3 -27.8473 2.00000 4 -27.8472 2.00000 5 -27.7661 2.00000 6 -27.7661 2.00000 7 -27.7598 2.00000 8 -27.7597 2.00000 9 -23.5606 2.00000 10 -23.5549 2.00000 11 -23.4980 2.00000 12 -23.4920 2.00000 13 -23.2500 2.00000 14 -23.2427 2.00000 15 -23.1885 2.00000 16 -23.1859 2.00000 17 -20.1074 2.00000 18 -20.0762 2.00000 19 -20.0502 2.00000 20 -20.0196 2.00000 21 -19.9234 2.00000 22 -19.9057 2.00000 23 -19.8824 2.00000 24 -19.8807 2.00000 25 -19.8522 2.00000 26 -19.8286 2.00000 27 -19.7856 2.00000 28 -19.7817 2.00000 29 -19.7006 2.00000 30 -19.6979 2.00000 31 -19.6820 2.00000 32 -19.6608 2.00000 33 -19.6537 2.00000 34 -19.6446 2.00000 35 -19.6394 2.00000 36 -19.6223 2.00000 37 -19.4091 2.00000 38 -19.3815 2.00000 39 -19.3699 2.00000 40 -19.3611 2.00000 41 -19.3364 2.00000 42 -19.3181 2.00000 43 -19.3011 2.00000 44 -19.2934 2.00000 45 -19.2843 2.00000 46 -19.2720 2.00000 47 -19.2382 2.00000 48 -19.2031 2.00000 49 -19.1785 2.00000 50 -19.1622 2.00000 51 -19.0931 2.00000 52 -19.0727 2.00000 53 -19.0673 2.00000 54 -19.0575 2.00000 55 -19.0097 2.00000 56 -19.0093 2.00000 57 -19.0076 2.00000 58 -18.9916 2.00000 59 -18.9618 2.00000 60 -18.9387 2.00000 61 -18.9040 2.00000 62 -18.8781 2.00000 63 -13.5234 2.00000 64 -13.5221 2.00000 65 -12.9867 2.00000 66 -12.9825 2.00000 67 -12.9025 2.00000 68 -12.9011 2.00000 69 -12.8524 2.00000 70 -12.8489 2.00000 71 -11.7136 2.00000 72 -11.7128 2.00000 73 -11.7118 2.00000 74 -11.7113 2.00000 75 -11.6857 2.00000 76 -11.6854 2.00000 77 -11.3813 2.00000 78 -11.3762 2.00000 79 -11.3555 2.00000 80 -11.3542 2.00000 81 -11.3494 2.00000 82 -11.3471 2.00000 83 -11.3351 2.00000 84 -11.3342 2.00000 85 -11.3080 2.00000 86 -11.3073 2.00000 87 -11.2813 2.00000 88 -11.2766 2.00000 89 -11.2553 2.00000 90 -11.2521 2.00000 91 -11.2515 2.00000 92 -11.2491 2.00000 93 -11.2403 2.00000 94 -11.2381 2.00000 95 -9.6027 2.00000 96 -9.4293 2.00000 97 -9.3887 2.00000 98 -9.2467 2.00000 99 -9.2076 2.00000 100 -9.0317 2.00000 101 -9.0194 2.00000 102 -8.7925 2.00000 103 -8.1461 2.00000 104 -8.0245 2.00000 105 -7.9638 2.00000 106 -7.8755 2.00000 107 -7.8530 2.00000 108 -7.8224 2.00000 109 -7.7745 2.00000 110 -7.7518 2.00000 111 -7.7470 2.00000 112 -7.6151 2.00000 113 -7.6071 2.00000 114 -7.6060 2.00000 115 -7.5868 2.00000 116 -7.5720 2.00000 117 -7.5210 2.00000 118 -7.5037 2.00000 119 -7.4581 2.00000 120 -7.4318 2.00000 121 -7.3789 2.00000 122 -7.3543 2.00000 123 -7.3242 2.00000 124 -7.2288 2.00000 125 -7.1245 2.00000 126 -7.1136 2.00000 127 -7.1029 2.00000 128 -7.0309 2.00000 129 -6.9515 2.00000 130 -6.8816 2.00000 131 -6.7500 2.00000 132 -6.7436 2.00000 133 -6.7384 2.00000 134 -6.6907 2.00000 135 -6.6597 2.00000 136 -6.6525 2.00000 137 -6.5711 2.00000 138 -6.5260 2.00000 139 -6.5022 2.00000 140 -6.3794 2.00000 141 -6.3730 2.00000 142 -6.3543 2.00000 143 -6.2458 2.00000 144 -6.2292 2.00000 145 -6.0982 2.00000 146 -6.0598 2.00000 147 -5.8781 2.00000 148 -5.8713 2.00000 149 -5.5150 2.00000 150 -5.4164 2.00000 151 -5.3646 2.00000 152 -5.2957 2.00000 153 -5.0886 2.00000 154 -5.0644 2.00000 155 -4.9918 2.00000 156 -4.9863 2.00000 157 -4.9262 2.00000 158 -4.8243 2.00000 159 -4.7687 2.00000 160 -4.7140 2.00000 161 -4.6412 2.00000 162 -4.6123 2.00000 163 -4.5991 2.00000 164 -4.5139 2.00000 165 -4.4871 2.00000 166 -4.4756 2.00000 167 -4.3024 2.00000 168 -4.2694 2.00000 169 -3.9667 2.00000 170 -3.8448 2.00000 171 -3.8308 2.00000 172 -3.7901 2.00000 173 -3.7536 2.00000 174 -3.7465 2.00000 175 -3.6507 2.00000 176 -3.6271 2.00000 177 -3.6116 2.00000 178 -3.5563 2.00000 179 -3.5344 2.00000 180 -3.5280 2.00000 181 -3.4295 2.00000 182 -3.3967 2.00000 183 -3.3696 2.00000 184 -3.3618 2.00000 185 -3.3276 2.00000 186 -3.3066 2.00000 187 -3.2898 2.00000 188 -3.2809 2.00000 189 -3.2411 2.00000 190 -3.2286 2.00000 191 -3.1906 2.00000 192 -3.1453 2.00000 193 -3.1187 2.00000 194 -3.0684 2.00000 195 -3.0438 2.00000 196 -3.0101 2.00000 197 -2.9926 2.00000 198 -2.9473 2.00000 199 -2.9315 2.00000 200 -2.8607 2.00000 201 -2.8546 2.00000 202 -2.8036 2.00000 203 -2.7334 2.00000 204 -2.7242 2.00000 205 -2.7204 2.00000 206 -2.6896 2.00000 207 -2.6815 2.00000 208 -2.6445 2.00000 209 -2.5644 2.00000 210 -2.5128 2.00000 211 -2.4513 2.00000 212 -2.4129 2.00000 213 -2.3702 2.00000 214 -2.3614 2.00000 215 -2.3462 2.00000 216 -2.3445 2.00000 217 -2.3302 2.00000 218 -2.2309 2.00000 219 -2.2188 2.00000 220 -2.1732 2.00000 221 -2.0787 2.00000 222 -2.0639 2.00000 223 -2.0595 2.00000 224 -1.9411 2.00000 225 -1.9337 2.00000 226 -1.9193 2.00000 227 -1.8966 2.00000 228 -1.8746 2.00000 229 -1.6844 2.00000 230 -1.6718 2.00000 231 -1.6711 2.00000 232 -1.6574 2.00000 233 -1.6462 2.00000 234 -1.5970 2.00000 235 -1.5470 2.00000 236 -1.5455 2.00000 237 -1.4464 2.00000 238 -1.4237 2.00000 239 -1.4113 2.00000 240 -1.3750 2.00000 241 -1.3518 2.00000 242 -1.3054 2.00000 243 -1.2986 2.00000 244 -1.2980 2.00000 245 -1.2637 2.00000 246 -1.2440 2.00000 247 -1.2025 2.00000 248 -1.1990 2.00000 249 -1.1974 2.00000 250 -1.1602 2.00000 251 -1.1479 2.00000 252 -1.1230 2.00000 253 -1.1133 2.00000 254 -1.0967 2.00000 255 -1.0702 2.00000 256 -1.0456 2.00000 257 -1.0450 2.00000 258 -1.0350 2.00000 259 -1.0167 2.00000 260 -1.0137 2.00000 261 -1.0087 2.00000 262 -0.9972 2.00000 263 -0.9558 2.00000 264 -0.9507 2.00000 265 -0.9409 2.00000 266 -0.9265 2.00000 267 -0.9263 2.00000 268 -0.8828 2.00000 269 -0.8655 2.00000 270 -0.8505 2.00000 271 -0.8483 2.00000 272 -0.8319 2.00000 273 -0.8084 2.00000 274 -0.7654 2.00000 275 -0.7198 2.00000 276 -0.7048 2.00000 277 -0.6966 2.00000 278 -0.6538 2.00000 279 -0.5069 2.00000 280 -0.4919 2.00000 281 4.9994 0.00000 282 5.1806 0.00000 283 5.2561 0.00000 284 5.7792 0.00000 285 6.3503 0.00000 286 6.4328 0.00000 287 6.6490 0.00000 288 6.7112 0.00000 289 6.7826 0.00000 290 6.8830 0.00000 291 6.9094 0.00000 292 6.9472 0.00000 293 7.0608 0.00000 294 7.1635 0.00000 295 7.1774 0.00000 296 7.1885 0.00000 297 7.2162 0.00000 298 7.2798 0.00000 299 7.2938 0.00000 300 7.3503 0.00000 301 7.4139 0.00000 302 7.5350 0.00000 303 7.5668 0.00000 304 7.5871 0.00000 305 7.6471 0.00000 306 7.6716 0.00000 307 7.6789 0.00000 308 7.7174 0.00000 309 7.7226 0.00000 310 7.7338 0.00000 311 7.8130 0.00000 312 7.8216 0.00000 313 7.8260 0.00000 314 7.8663 0.00000 315 7.8747 0.00000 316 7.9165 0.00000 317 7.9497 0.00000 318 7.9501 0.00000 319 7.9677 0.00000 320 8.0613 0.00000 321 8.0662 0.00000 322 8.0972 0.00000 323 8.2039 0.00000 324 8.2436 0.00000 325 8.2535 0.00000 326 8.2644 0.00000 327 8.2930 0.00000 328 8.3013 0.00000 329 8.4044 0.00000 330 8.4301 0.00000 331 8.4363 0.00000 332 8.4951 0.00000 333 8.5277 0.00000 334 8.5397 0.00000 335 8.5448 0.00000 336 8.5511 0.00000 337 8.5987 0.00000 338 8.5990 0.00000 339 8.6587 0.00000 340 8.6594 0.00000 341 8.7033 0.00000 342 8.7112 0.00000 343 8.7386 0.00000 344 8.8381 0.00000 345 8.8492 0.00000 346 8.8538 0.00000 347 8.8622 0.00000 348 8.8893 0.00000 349 8.9319 0.00000 350 9.0171 0.00000 351 9.0208 0.00000 352 9.0310 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2112 2.00000 2 -28.2112 2.00000 3 -27.8473 2.00000 4 -27.8472 2.00000 5 -27.7661 2.00000 6 -27.7661 2.00000 7 -27.7598 2.00000 8 -27.7597 2.00000 9 -23.5618 2.00000 10 -23.5531 2.00000 11 -23.4963 2.00000 12 -23.4935 2.00000 13 -23.2495 2.00000 14 -23.2439 2.00000 15 -23.1896 2.00000 16 -23.1851 2.00000 17 -20.1129 2.00000 18 -20.0722 2.00000 19 -20.0633 2.00000 20 -20.0064 2.00000 21 -19.9227 2.00000 22 -19.9110 2.00000 23 -19.8784 2.00000 24 -19.8769 2.00000 25 -19.8435 2.00000 26 -19.8366 2.00000 27 -19.7836 2.00000 28 -19.7802 2.00000 29 -19.7009 2.00000 30 -19.6975 2.00000 31 -19.6812 2.00000 32 -19.6727 2.00000 33 -19.6591 2.00000 34 -19.6439 2.00000 35 -19.6378 2.00000 36 -19.6126 2.00000 37 -19.4100 2.00000 38 -19.3764 2.00000 39 -19.3711 2.00000 40 -19.3574 2.00000 41 -19.3269 2.00000 42 -19.3268 2.00000 43 -19.3003 2.00000 44 -19.2967 2.00000 45 -19.2838 2.00000 46 -19.2697 2.00000 47 -19.2255 2.00000 48 -19.2112 2.00000 49 -19.1937 2.00000 50 -19.1545 2.00000 51 -19.0915 2.00000 52 -19.0756 2.00000 53 -19.0690 2.00000 54 -19.0578 2.00000 55 -19.0108 2.00000 56 -19.0106 2.00000 57 -19.0086 2.00000 58 -18.9930 2.00000 59 -18.9610 2.00000 60 -18.9385 2.00000 61 -18.9041 2.00000 62 -18.8779 2.00000 63 -13.5255 2.00000 64 -13.5250 2.00000 65 -12.9887 2.00000 66 -12.9838 2.00000 67 -12.8947 2.00000 68 -12.8939 2.00000 69 -12.8526 2.00000 70 -12.8482 2.00000 71 -11.7141 2.00000 72 -11.7135 2.00000 73 -11.7125 2.00000 74 -11.7109 2.00000 75 -11.6879 2.00000 76 -11.6873 2.00000 77 -11.3820 2.00000 78 -11.3765 2.00000 79 -11.3553 2.00000 80 -11.3552 2.00000 81 -11.3494 2.00000 82 -11.3476 2.00000 83 -11.3354 2.00000 84 -11.3352 2.00000 85 -11.3083 2.00000 86 -11.3064 2.00000 87 -11.2813 2.00000 88 -11.2767 2.00000 89 -11.2541 2.00000 90 -11.2525 2.00000 91 -11.2522 2.00000 92 -11.2496 2.00000 93 -11.2406 2.00000 94 -11.2379 2.00000 95 -9.5596 2.00000 96 -9.3753 2.00000 97 -9.3526 2.00000 98 -9.2690 2.00000 99 -9.1820 2.00000 100 -9.0701 2.00000 101 -9.0538 2.00000 102 -8.8961 2.00000 103 -8.1127 2.00000 104 -8.0760 2.00000 105 -8.0206 2.00000 106 -7.8577 2.00000 107 -7.8464 2.00000 108 -7.8261 2.00000 109 -7.7810 2.00000 110 -7.7481 2.00000 111 -7.7207 2.00000 112 -7.6506 2.00000 113 -7.6398 2.00000 114 -7.5965 2.00000 115 -7.5818 2.00000 116 -7.5497 2.00000 117 -7.5397 2.00000 118 -7.4890 2.00000 119 -7.4418 2.00000 120 -7.4343 2.00000 121 -7.4174 2.00000 122 -7.3142 2.00000 123 -7.2928 2.00000 124 -7.2222 2.00000 125 -7.1944 2.00000 126 -7.1022 2.00000 127 -7.0313 2.00000 128 -7.0125 2.00000 129 -6.8656 2.00000 130 -6.8555 2.00000 131 -6.8155 2.00000 132 -6.7733 2.00000 133 -6.7109 2.00000 134 -6.7013 2.00000 135 -6.6806 2.00000 136 -6.6458 2.00000 137 -6.5318 2.00000 138 -6.4920 2.00000 139 -6.4583 2.00000 140 -6.4263 2.00000 141 -6.4118 2.00000 142 -6.3025 2.00000 143 -6.2941 2.00000 144 -6.2693 2.00000 145 -6.0859 2.00000 146 -6.0725 2.00000 147 -5.8889 2.00000 148 -5.8506 2.00000 149 -5.5017 2.00000 150 -5.4347 2.00000 151 -5.3031 2.00000 152 -5.2836 2.00000 153 -5.1222 2.00000 154 -5.0488 2.00000 155 -5.0039 2.00000 156 -4.9872 2.00000 157 -4.9582 2.00000 158 -4.8090 2.00000 159 -4.7290 2.00000 160 -4.7050 2.00000 161 -4.6824 2.00000 162 -4.6535 2.00000 163 -4.6041 2.00000 164 -4.5076 2.00000 165 -4.4552 2.00000 166 -4.4194 2.00000 167 -4.3797 2.00000 168 -4.3515 2.00000 169 -3.9258 2.00000 170 -3.9117 2.00000 171 -3.8646 2.00000 172 -3.7632 2.00000 173 -3.7288 2.00000 174 -3.7053 2.00000 175 -3.6256 2.00000 176 -3.6035 2.00000 177 -3.5362 2.00000 178 -3.4722 2.00000 179 -3.4681 2.00000 180 -3.4501 2.00000 181 -3.4405 2.00000 182 -3.3792 2.00000 183 -3.3466 2.00000 184 -3.3412 2.00000 185 -3.3137 2.00000 186 -3.3135 2.00000 187 -3.2791 2.00000 188 -3.2631 2.00000 189 -3.2559 2.00000 190 -3.2212 2.00000 191 -3.2026 2.00000 192 -3.1809 2.00000 193 -3.1539 2.00000 194 -3.0949 2.00000 195 -3.0804 2.00000 196 -3.0442 2.00000 197 -3.0152 2.00000 198 -3.0064 2.00000 199 -2.9427 2.00000 200 -2.9145 2.00000 201 -2.8752 2.00000 202 -2.7982 2.00000 203 -2.7817 2.00000 204 -2.7687 2.00000 205 -2.7560 2.00000 206 -2.7496 2.00000 207 -2.6813 2.00000 208 -2.6668 2.00000 209 -2.5395 2.00000 210 -2.5258 2.00000 211 -2.4455 2.00000 212 -2.4063 2.00000 213 -2.3832 2.00000 214 -2.3749 2.00000 215 -2.3385 2.00000 216 -2.3306 2.00000 217 -2.2878 2.00000 218 -2.1660 2.00000 219 -2.1651 2.00000 220 -2.1374 2.00000 221 -2.0790 2.00000 222 -2.0767 2.00000 223 -2.0124 2.00000 224 -1.9328 2.00000 225 -1.9124 2.00000 226 -1.9095 2.00000 227 -1.9095 2.00000 228 -1.8995 2.00000 229 -1.6699 2.00000 230 -1.6563 2.00000 231 -1.6545 2.00000 232 -1.6523 2.00000 233 -1.6387 2.00000 234 -1.6259 2.00000 235 -1.5708 2.00000 236 -1.5596 2.00000 237 -1.4537 2.00000 238 -1.4373 2.00000 239 -1.4069 2.00000 240 -1.3534 2.00000 241 -1.3324 2.00000 242 -1.3063 2.00000 243 -1.3061 2.00000 244 -1.2890 2.00000 245 -1.2653 2.00000 246 -1.2420 2.00000 247 -1.2105 2.00000 248 -1.2026 2.00000 249 -1.1843 2.00000 250 -1.1519 2.00000 251 -1.1437 2.00000 252 -1.1135 2.00000 253 -1.1014 2.00000 254 -1.0900 2.00000 255 -1.0781 2.00000 256 -1.0648 2.00000 257 -1.0493 2.00000 258 -1.0425 2.00000 259 -1.0418 2.00000 260 -1.0035 2.00000 261 -1.0029 2.00000 262 -1.0027 2.00000 263 -0.9709 2.00000 264 -0.9680 2.00000 265 -0.9644 2.00000 266 -0.9540 2.00000 267 -0.9078 2.00000 268 -0.9014 2.00000 269 -0.8967 2.00000 270 -0.8574 2.00000 271 -0.8428 2.00000 272 -0.8091 2.00000 273 -0.8013 2.00000 274 -0.8003 2.00000 275 -0.7266 2.00000 276 -0.7075 2.00000 277 -0.6983 2.00000 278 -0.6897 2.00000 279 -0.5048 2.00000 280 -0.4829 2.00000 281 5.0280 0.00000 282 5.2575 0.00000 283 6.0035 0.00000 284 6.0224 0.00000 285 6.1222 0.00000 286 6.2375 0.00000 287 6.3740 0.00000 288 6.5789 0.00000 289 6.5824 0.00000 290 6.6485 0.00000 291 6.8484 0.00000 292 6.8571 0.00000 293 6.9052 0.00000 294 6.9737 0.00000 295 7.0997 0.00000 296 7.1379 0.00000 297 7.1741 0.00000 298 7.2150 0.00000 299 7.2345 0.00000 300 7.3935 0.00000 301 7.4197 0.00000 302 7.4711 0.00000 303 7.5179 0.00000 304 7.5740 0.00000 305 7.6226 0.00000 306 7.6398 0.00000 307 7.6806 0.00000 308 7.7019 0.00000 309 7.7763 0.00000 310 7.8471 0.00000 311 7.8521 0.00000 312 7.8728 0.00000 313 7.8883 0.00000 314 7.8895 0.00000 315 7.9146 0.00000 316 7.9704 0.00000 317 8.0258 0.00000 318 8.0751 0.00000 319 8.0793 0.00000 320 8.1120 0.00000 321 8.1649 0.00000 322 8.1934 0.00000 323 8.2144 0.00000 324 8.2242 0.00000 325 8.3113 0.00000 326 8.3317 0.00000 327 8.3403 0.00000 328 8.3874 0.00000 329 8.3896 0.00000 330 8.4037 0.00000 331 8.4078 0.00000 332 8.5279 0.00000 333 8.5615 0.00000 334 8.5692 0.00000 335 8.5930 0.00000 336 8.6253 0.00000 337 8.6287 0.00000 338 8.6883 0.00000 339 8.6900 0.00000 340 8.7127 0.00000 341 8.7177 0.00000 342 8.7589 0.00000 343 8.7703 0.00000 344 8.7903 0.00000 345 8.8868 0.00000 346 8.8995 0.00000 347 8.9025 0.00000 348 8.9232 0.00000 349 8.9499 0.00000 350 8.9532 0.00000 351 9.0378 0.00000 352 9.0395 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2112 2.00000 2 -28.2112 2.00000 3 -27.8473 2.00000 4 -27.8473 2.00000 5 -27.7661 2.00000 6 -27.7661 2.00000 7 -27.7597 2.00000 8 -27.7597 2.00000 9 -23.5611 2.00000 10 -23.5539 2.00000 11 -23.4971 2.00000 12 -23.4927 2.00000 13 -23.2499 2.00000 14 -23.2434 2.00000 15 -23.1891 2.00000 16 -23.1856 2.00000 17 -20.1128 2.00000 18 -20.0721 2.00000 19 -20.0635 2.00000 20 -20.0067 2.00000 21 -19.9210 2.00000 22 -19.9099 2.00000 23 -19.8799 2.00000 24 -19.8792 2.00000 25 -19.8412 2.00000 26 -19.8367 2.00000 27 -19.7830 2.00000 28 -19.7824 2.00000 29 -19.6995 2.00000 30 -19.6993 2.00000 31 -19.6839 2.00000 32 -19.6699 2.00000 33 -19.6576 2.00000 34 -19.6425 2.00000 35 -19.6409 2.00000 36 -19.6117 2.00000 37 -19.4071 2.00000 38 -19.3790 2.00000 39 -19.3711 2.00000 40 -19.3586 2.00000 41 -19.3314 2.00000 42 -19.3223 2.00000 43 -19.2992 2.00000 44 -19.2979 2.00000 45 -19.2832 2.00000 46 -19.2690 2.00000 47 -19.2318 2.00000 48 -19.2065 2.00000 49 -19.1867 2.00000 50 -19.1599 2.00000 51 -19.0923 2.00000 52 -19.0752 2.00000 53 -19.0696 2.00000 54 -19.0570 2.00000 55 -19.0119 2.00000 56 -19.0097 2.00000 57 -19.0090 2.00000 58 -18.9922 2.00000 59 -18.9611 2.00000 60 -18.9383 2.00000 61 -18.9040 2.00000 62 -18.8781 2.00000 63 -13.5254 2.00000 64 -13.5251 2.00000 65 -12.9865 2.00000 66 -12.9861 2.00000 67 -12.8945 2.00000 68 -12.8941 2.00000 69 -12.8503 2.00000 70 -12.8502 2.00000 71 -11.7141 2.00000 72 -11.7138 2.00000 73 -11.7119 2.00000 74 -11.7114 2.00000 75 -11.6877 2.00000 76 -11.6875 2.00000 77 -11.3798 2.00000 78 -11.3797 2.00000 79 -11.3561 2.00000 80 -11.3558 2.00000 81 -11.3460 2.00000 82 -11.3458 2.00000 83 -11.3375 2.00000 84 -11.3369 2.00000 85 -11.3071 2.00000 86 -11.3071 2.00000 87 -11.2790 2.00000 88 -11.2789 2.00000 89 -11.2532 2.00000 90 -11.2529 2.00000 91 -11.2515 2.00000 92 -11.2513 2.00000 93 -11.2391 2.00000 94 -11.2390 2.00000 95 -9.5595 2.00000 96 -9.3748 2.00000 97 -9.3515 2.00000 98 -9.2619 2.00000 99 -9.1841 2.00000 100 -9.0787 2.00000 101 -9.0562 2.00000 102 -8.8912 2.00000 103 -8.1125 2.00000 104 -8.0742 2.00000 105 -8.0225 2.00000 106 -7.8647 2.00000 107 -7.8541 2.00000 108 -7.8074 2.00000 109 -7.7792 2.00000 110 -7.7451 2.00000 111 -7.7077 2.00000 112 -7.6975 2.00000 113 -7.6581 2.00000 114 -7.5730 2.00000 115 -7.5567 2.00000 116 -7.5368 2.00000 117 -7.5309 2.00000 118 -7.5121 2.00000 119 -7.4439 2.00000 120 -7.4253 2.00000 121 -7.4066 2.00000 122 -7.3165 2.00000 123 -7.3055 2.00000 124 -7.2215 2.00000 125 -7.2093 2.00000 126 -7.0934 2.00000 127 -7.0282 2.00000 128 -7.0087 2.00000 129 -6.8809 2.00000 130 -6.8508 2.00000 131 -6.8149 2.00000 132 -6.7888 2.00000 133 -6.7058 2.00000 134 -6.6851 2.00000 135 -6.6802 2.00000 136 -6.6703 2.00000 137 -6.5179 2.00000 138 -6.4639 2.00000 139 -6.4551 2.00000 140 -6.4496 2.00000 141 -6.4083 2.00000 142 -6.2941 2.00000 143 -6.2909 2.00000 144 -6.2878 2.00000 145 -6.0842 2.00000 146 -6.0721 2.00000 147 -5.8791 2.00000 148 -5.8618 2.00000 149 -5.4789 2.00000 150 -5.4438 2.00000 151 -5.3093 2.00000 152 -5.3008 2.00000 153 -5.0850 2.00000 154 -5.0808 2.00000 155 -5.0210 2.00000 156 -4.9877 2.00000 157 -4.8880 2.00000 158 -4.8702 2.00000 159 -4.7069 2.00000 160 -4.6904 2.00000 161 -4.6862 2.00000 162 -4.6649 2.00000 163 -4.5678 2.00000 164 -4.5587 2.00000 165 -4.4542 2.00000 166 -4.4249 2.00000 167 -4.3853 2.00000 168 -4.3467 2.00000 169 -3.9294 2.00000 170 -3.9189 2.00000 171 -3.8548 2.00000 172 -3.7460 2.00000 173 -3.7277 2.00000 174 -3.7167 2.00000 175 -3.6334 2.00000 176 -3.5917 2.00000 177 -3.5188 2.00000 178 -3.4781 2.00000 179 -3.4710 2.00000 180 -3.4632 2.00000 181 -3.4558 2.00000 182 -3.3656 2.00000 183 -3.3519 2.00000 184 -3.3434 2.00000 185 -3.3238 2.00000 186 -3.2934 2.00000 187 -3.2922 2.00000 188 -3.2623 2.00000 189 -3.2391 2.00000 190 -3.2176 2.00000 191 -3.1993 2.00000 192 -3.1738 2.00000 193 -3.1672 2.00000 194 -3.0731 2.00000 195 -3.0666 2.00000 196 -3.0592 2.00000 197 -3.0042 2.00000 198 -2.9955 2.00000 199 -2.9231 2.00000 200 -2.9200 2.00000 201 -2.8693 2.00000 202 -2.8671 2.00000 203 -2.7877 2.00000 204 -2.7745 2.00000 205 -2.7532 2.00000 206 -2.7285 2.00000 207 -2.6860 2.00000 208 -2.6748 2.00000 209 -2.5335 2.00000 210 -2.5038 2.00000 211 -2.4427 2.00000 212 -2.4054 2.00000 213 -2.3844 2.00000 214 -2.3825 2.00000 215 -2.3361 2.00000 216 -2.3220 2.00000 217 -2.2946 2.00000 218 -2.1896 2.00000 219 -2.1777 2.00000 220 -2.1120 2.00000 221 -2.0827 2.00000 222 -2.0711 2.00000 223 -2.0183 2.00000 224 -1.9278 2.00000 225 -1.9270 2.00000 226 -1.9217 2.00000 227 -1.9145 2.00000 228 -1.8921 2.00000 229 -1.6771 2.00000 230 -1.6517 2.00000 231 -1.6463 2.00000 232 -1.6456 2.00000 233 -1.6405 2.00000 234 -1.6189 2.00000 235 -1.5769 2.00000 236 -1.5431 2.00000 237 -1.4640 2.00000 238 -1.4360 2.00000 239 -1.4069 2.00000 240 -1.3536 2.00000 241 -1.3340 2.00000 242 -1.3136 2.00000 243 -1.3015 2.00000 244 -1.2879 2.00000 245 -1.2560 2.00000 246 -1.2469 2.00000 247 -1.2349 2.00000 248 -1.1891 2.00000 249 -1.1769 2.00000 250 -1.1555 2.00000 251 -1.1354 2.00000 252 -1.1309 2.00000 253 -1.1159 2.00000 254 -1.1064 2.00000 255 -1.0940 2.00000 256 -1.0604 2.00000 257 -1.0457 2.00000 258 -1.0207 2.00000 259 -1.0087 2.00000 260 -1.0067 2.00000 261 -0.9845 2.00000 262 -0.9757 2.00000 263 -0.9704 2.00000 264 -0.9634 2.00000 265 -0.9580 2.00000 266 -0.9419 2.00000 267 -0.9411 2.00000 268 -0.9204 2.00000 269 -0.8826 2.00000 270 -0.8651 2.00000 271 -0.8364 2.00000 272 -0.8362 2.00000 273 -0.8030 2.00000 274 -0.7975 2.00000 275 -0.7549 2.00000 276 -0.7181 2.00000 277 -0.7003 2.00000 278 -0.6422 2.00000 279 -0.5062 2.00000 280 -0.4974 2.00000 281 5.1992 0.00000 282 5.5090 0.00000 283 5.5746 0.00000 284 5.6536 0.00000 285 6.1806 0.00000 286 6.2421 0.00000 287 6.4120 0.00000 288 6.5570 0.00000 289 6.5623 0.00000 290 6.7044 0.00000 291 6.8820 0.00000 292 6.9014 0.00000 293 7.0017 0.00000 294 7.1323 0.00000 295 7.1466 0.00000 296 7.1657 0.00000 297 7.2142 0.00000 298 7.2882 0.00000 299 7.3193 0.00000 300 7.3379 0.00000 301 7.4254 0.00000 302 7.4644 0.00000 303 7.4676 0.00000 304 7.6131 0.00000 305 7.6186 0.00000 306 7.6384 0.00000 307 7.6907 0.00000 308 7.7155 0.00000 309 7.7308 0.00000 310 7.7619 0.00000 311 7.8356 0.00000 312 7.8620 0.00000 313 7.8622 0.00000 314 7.9095 0.00000 315 7.9429 0.00000 316 7.9822 0.00000 317 8.0023 0.00000 318 8.0170 0.00000 319 8.0716 0.00000 320 8.0901 0.00000 321 8.1457 0.00000 322 8.1983 0.00000 323 8.2341 0.00000 324 8.2405 0.00000 325 8.2808 0.00000 326 8.2898 0.00000 327 8.3260 0.00000 328 8.3379 0.00000 329 8.3796 0.00000 330 8.4162 0.00000 331 8.4460 0.00000 332 8.4481 0.00000 333 8.4675 0.00000 334 8.5342 0.00000 335 8.5708 0.00000 336 8.6058 0.00000 337 8.6267 0.00000 338 8.6347 0.00000 339 8.6588 0.00000 340 8.7282 0.00000 341 8.7471 0.00000 342 8.7889 0.00000 343 8.8347 0.00000 344 8.8674 0.00000 345 8.8848 0.00000 346 8.9124 0.00000 347 8.9478 0.00000 348 8.9598 0.00000 349 8.9684 0.00000 350 9.0017 0.00000 351 9.0364 0.00000 352 9.0678 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2112 2.00000 2 -28.2112 2.00000 3 -27.8473 2.00000 4 -27.8472 2.00000 5 -27.7661 2.00000 6 -27.7661 2.00000 7 -27.7598 2.00000 8 -27.7597 2.00000 9 -23.5603 2.00000 10 -23.5546 2.00000 11 -23.4979 2.00000 12 -23.4919 2.00000 13 -23.2504 2.00000 14 -23.2430 2.00000 15 -23.1887 2.00000 16 -23.1860 2.00000 17 -20.1131 2.00000 18 -20.0723 2.00000 19 -20.0630 2.00000 20 -20.0060 2.00000 21 -19.9195 2.00000 22 -19.9108 2.00000 23 -19.8842 2.00000 24 -19.8779 2.00000 25 -19.8383 2.00000 26 -19.8369 2.00000 27 -19.7842 2.00000 28 -19.7825 2.00000 29 -19.7009 2.00000 30 -19.6980 2.00000 31 -19.6857 2.00000 32 -19.6670 2.00000 33 -19.6572 2.00000 34 -19.6443 2.00000 35 -19.6412 2.00000 36 -19.6108 2.00000 37 -19.4039 2.00000 38 -19.3810 2.00000 39 -19.3713 2.00000 40 -19.3599 2.00000 41 -19.3365 2.00000 42 -19.3181 2.00000 43 -19.3015 2.00000 44 -19.2950 2.00000 45 -19.2829 2.00000 46 -19.2684 2.00000 47 -19.2377 2.00000 48 -19.1989 2.00000 49 -19.1840 2.00000 50 -19.1637 2.00000 51 -19.0926 2.00000 52 -19.0753 2.00000 53 -19.0701 2.00000 54 -19.0571 2.00000 55 -19.0128 2.00000 56 -19.0097 2.00000 57 -19.0086 2.00000 58 -18.9915 2.00000 59 -18.9611 2.00000 60 -18.9381 2.00000 61 -18.9040 2.00000 62 -18.8784 2.00000 63 -13.5257 2.00000 64 -13.5248 2.00000 65 -12.9883 2.00000 66 -12.9842 2.00000 67 -12.8951 2.00000 68 -12.8933 2.00000 69 -12.8526 2.00000 70 -12.8480 2.00000 71 -11.7141 2.00000 72 -11.7138 2.00000 73 -11.7132 2.00000 74 -11.7103 2.00000 75 -11.6877 2.00000 76 -11.6874 2.00000 77 -11.3819 2.00000 78 -11.3767 2.00000 79 -11.3556 2.00000 80 -11.3549 2.00000 81 -11.3500 2.00000 82 -11.3470 2.00000 83 -11.3363 2.00000 84 -11.3348 2.00000 85 -11.3079 2.00000 86 -11.3073 2.00000 87 -11.2816 2.00000 88 -11.2764 2.00000 89 -11.2543 2.00000 90 -11.2531 2.00000 91 -11.2518 2.00000 92 -11.2494 2.00000 93 -11.2406 2.00000 94 -11.2377 2.00000 95 -9.5592 2.00000 96 -9.3740 2.00000 97 -9.3501 2.00000 98 -9.2543 2.00000 99 -9.1885 2.00000 100 -9.0818 2.00000 101 -9.0632 2.00000 102 -8.8863 2.00000 103 -8.1137 2.00000 104 -8.0730 2.00000 105 -8.0228 2.00000 106 -7.8772 2.00000 107 -7.8409 2.00000 108 -7.8120 2.00000 109 -7.7774 2.00000 110 -7.7440 2.00000 111 -7.7376 2.00000 112 -7.6611 2.00000 113 -7.6429 2.00000 114 -7.5933 2.00000 115 -7.5744 2.00000 116 -7.5359 2.00000 117 -7.5313 2.00000 118 -7.4744 2.00000 119 -7.4403 2.00000 120 -7.4346 2.00000 121 -7.4049 2.00000 122 -7.3302 2.00000 123 -7.3101 2.00000 124 -7.2415 2.00000 125 -7.1917 2.00000 126 -7.0840 2.00000 127 -7.0257 2.00000 128 -6.9972 2.00000 129 -6.8900 2.00000 130 -6.8736 2.00000 131 -6.8074 2.00000 132 -6.7482 2.00000 133 -6.7447 2.00000 134 -6.7417 2.00000 135 -6.6619 2.00000 136 -6.6400 2.00000 137 -6.4989 2.00000 138 -6.4620 2.00000 139 -6.4565 2.00000 140 -6.4526 2.00000 141 -6.4069 2.00000 142 -6.3152 2.00000 143 -6.2932 2.00000 144 -6.2691 2.00000 145 -6.0977 2.00000 146 -6.0550 2.00000 147 -5.8747 2.00000 148 -5.8719 2.00000 149 -5.4949 2.00000 150 -5.3873 2.00000 151 -5.3451 2.00000 152 -5.2975 2.00000 153 -5.1047 2.00000 154 -5.0702 2.00000 155 -5.0244 2.00000 156 -4.9792 2.00000 157 -4.9453 2.00000 158 -4.8035 2.00000 159 -4.7101 2.00000 160 -4.6826 2.00000 161 -4.6799 2.00000 162 -4.6747 2.00000 163 -4.6086 2.00000 164 -4.5402 2.00000 165 -4.4475 2.00000 166 -4.4324 2.00000 167 -4.3827 2.00000 168 -4.3514 2.00000 169 -3.9294 2.00000 170 -3.9111 2.00000 171 -3.8698 2.00000 172 -3.7496 2.00000 173 -3.7400 2.00000 174 -3.6897 2.00000 175 -3.6178 2.00000 176 -3.5798 2.00000 177 -3.5051 2.00000 178 -3.5038 2.00000 179 -3.4815 2.00000 180 -3.4634 2.00000 181 -3.4402 2.00000 182 -3.3959 2.00000 183 -3.3606 2.00000 184 -3.3322 2.00000 185 -3.2955 2.00000 186 -3.2904 2.00000 187 -3.2806 2.00000 188 -3.2510 2.00000 189 -3.2398 2.00000 190 -3.2194 2.00000 191 -3.2144 2.00000 192 -3.1705 2.00000 193 -3.1672 2.00000 194 -3.0954 2.00000 195 -3.0879 2.00000 196 -3.0704 2.00000 197 -2.9990 2.00000 198 -2.9707 2.00000 199 -2.9358 2.00000 200 -2.9052 2.00000 201 -2.8626 2.00000 202 -2.8554 2.00000 203 -2.7982 2.00000 204 -2.7767 2.00000 205 -2.7559 2.00000 206 -2.7107 2.00000 207 -2.6823 2.00000 208 -2.6682 2.00000 209 -2.5695 2.00000 210 -2.4880 2.00000 211 -2.4323 2.00000 212 -2.4210 2.00000 213 -2.3792 2.00000 214 -2.3729 2.00000 215 -2.3455 2.00000 216 -2.3184 2.00000 217 -2.2943 2.00000 218 -2.1892 2.00000 219 -2.1590 2.00000 220 -2.1259 2.00000 221 -2.0913 2.00000 222 -2.0804 2.00000 223 -2.0210 2.00000 224 -1.9522 2.00000 225 -1.9206 2.00000 226 -1.9108 2.00000 227 -1.9078 2.00000 228 -1.9066 2.00000 229 -1.6739 2.00000 230 -1.6586 2.00000 231 -1.6412 2.00000 232 -1.6404 2.00000 233 -1.6299 2.00000 234 -1.6223 2.00000 235 -1.5688 2.00000 236 -1.5399 2.00000 237 -1.4519 2.00000 238 -1.4415 2.00000 239 -1.4020 2.00000 240 -1.3858 2.00000 241 -1.3324 2.00000 242 -1.3197 2.00000 243 -1.3104 2.00000 244 -1.3019 2.00000 245 -1.2814 2.00000 246 -1.2563 2.00000 247 -1.2011 2.00000 248 -1.1996 2.00000 249 -1.1534 2.00000 250 -1.1482 2.00000 251 -1.1477 2.00000 252 -1.1292 2.00000 253 -1.0973 2.00000 254 -1.0653 2.00000 255 -1.0638 2.00000 256 -1.0571 2.00000 257 -1.0478 2.00000 258 -1.0445 2.00000 259 -1.0382 2.00000 260 -1.0158 2.00000 261 -0.9942 2.00000 262 -0.9811 2.00000 263 -0.9763 2.00000 264 -0.9676 2.00000 265 -0.9594 2.00000 266 -0.9372 2.00000 267 -0.9192 2.00000 268 -0.8953 2.00000 269 -0.8838 2.00000 270 -0.8652 2.00000 271 -0.8519 2.00000 272 -0.8349 2.00000 273 -0.8041 2.00000 274 -0.7955 2.00000 275 -0.7683 2.00000 276 -0.7277 2.00000 277 -0.6944 2.00000 278 -0.6482 2.00000 279 -0.4965 2.00000 280 -0.4964 2.00000 281 5.2871 0.00000 282 5.5220 0.00000 283 5.7333 0.00000 284 5.7697 0.00000 285 5.8371 0.00000 286 5.9966 0.00000 287 6.1602 0.00000 288 6.4922 0.00000 289 6.7882 0.00000 290 6.8015 0.00000 291 6.9541 0.00000 292 7.0501 0.00000 293 7.0624 0.00000 294 7.1268 0.00000 295 7.1524 0.00000 296 7.2029 0.00000 297 7.2123 0.00000 298 7.2612 0.00000 299 7.2933 0.00000 300 7.3873 0.00000 301 7.4417 0.00000 302 7.5176 0.00000 303 7.5722 0.00000 304 7.5814 0.00000 305 7.5999 0.00000 306 7.6674 0.00000 307 7.6967 0.00000 308 7.7099 0.00000 309 7.7231 0.00000 310 7.8141 0.00000 311 7.8316 0.00000 312 7.8396 0.00000 313 7.8537 0.00000 314 7.9179 0.00000 315 7.9329 0.00000 316 7.9581 0.00000 317 7.9955 0.00000 318 8.0305 0.00000 319 8.0478 0.00000 320 8.0820 0.00000 321 8.1011 0.00000 322 8.1394 0.00000 323 8.1725 0.00000 324 8.2236 0.00000 325 8.2273 0.00000 326 8.2693 0.00000 327 8.2747 0.00000 328 8.3451 0.00000 329 8.4051 0.00000 330 8.4272 0.00000 331 8.4401 0.00000 332 8.4690 0.00000 333 8.5155 0.00000 334 8.5687 0.00000 335 8.5698 0.00000 336 8.6112 0.00000 337 8.6485 0.00000 338 8.6505 0.00000 339 8.6644 0.00000 340 8.6743 0.00000 341 8.7281 0.00000 342 8.7411 0.00000 343 8.7458 0.00000 344 8.8523 0.00000 345 8.8554 0.00000 346 8.9442 0.00000 347 8.9754 0.00000 348 8.9903 0.00000 349 9.0315 0.00000 350 9.0360 0.00000 351 9.0639 0.00000 352 9.0682 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 -14.711 0.099 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.099 -2.126 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.786 0.000 -0.000 -16.538 0.000 -0.000 -0.001 -0.001 0.000 -16.788 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.787 -0.000 0.000 -16.539 0.000 0.000 -16.538 0.000 -0.000 -16.287 0.000 -0.000 -0.001 -0.001 0.000 -16.540 0.000 0.000 -16.289 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.287 -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 -0.022 0.000 0.014 0.022 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.073 0.013 -0.000 -0.064 -0.001 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.217 0.000 0.000 -1.214 -0.000 -0.000 0.032 0.006 0.000 0.000 -0.000 -0.014 0.073 0.000 3.076 -0.041 -0.000 -1.102 0.042 0.000 -0.000 0.030 -0.014 -0.005 -0.022 0.013 0.000 -0.041 3.232 -0.000 0.042 -1.238 0.000 0.000 -0.017 -0.010 -0.009 0.000 -0.000 -1.214 -0.000 -0.000 1.223 0.000 0.000 -0.025 -0.006 -0.000 -0.000 0.000 0.014 -0.064 -0.000 -1.102 0.042 0.000 1.138 -0.042 -0.000 0.000 -0.025 0.014 0.005 0.022 -0.001 -0.000 0.042 -1.238 0.000 -0.042 1.255 -0.000 -0.000 0.013 0.009 0.010 -0.000 -0.000 0.032 0.000 0.000 -0.025 -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 0.007 0.000 -0.000 -0.000 0.001 -0.000 0.000 0.030 -0.017 -0.000 -0.025 0.013 -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 -0.009 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: 2924708 Edisp (eV): -12.37468 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.26339 1133.26339 1133.26339 Ewald -5184.82033 -8249.98583 -7156.10753 -0.00006 0.00007 396.28047 Hartree 6018.96084 3957.39906 4411.48749 0.00002 -0.00002 277.03539 E(xc) -2508.67135 -2513.48050 -2509.79977 0.00004 0.00000 1.13040 Local -9092.64593 -4188.09507 -5520.93110 0.00054 -0.00001 -656.79458 n-local -684.05198 -693.61513 -683.86349 0.00434 -0.00326 -2.26376 augment 156.72187 170.60324 155.82741 -0.00039 0.00008 -0.33878 Kinetic 10175.03935 10398.31755 10184.17452 0.06613 -0.00104 -15.39029 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98738 -15.00111 -13.61303 -0.00000 0.00000 0.44919 ------------------------------------------------------------------------------------- Total -0.19153 -0.59439 0.43787 -0.00000 -0.00000 0.10804 in kB -0.20140 -0.62501 0.46043 -0.00000 -0.00000 0.11361 external pressure = -0.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.68 direct lattice vectors reciprocal lattice vectors 19.891677541 -0.000000000 -0.215912268 0.050325080 -0.062261297 0.004864331 9.945838771 8.030671134 -0.107956129 -0.000000000 0.124522594 -0.000000000 -0.922923191 0.000000000 9.548319072 0.001137981 -0.000000000 0.104840471 length of vectors 19.892849306 12.783702212 9.592819415 0.080204392 0.124522594 0.104846647 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.496E-05 0.544E+02 0.127E+03 -.222E-05 -.548E+02 0.502E+00 0.848E-12 0.394E+00 0.113E-02 0.570E-07 0.102E-02 0.127E+03 -.496E-05 -.544E+02 -.127E+03 0.222E-05 0.548E+02 -.502E+00 -.848E-12 -.394E+00 -.113E-02 -.570E-07 -.102E-02 -.139E+03 0.407E-06 0.609E+02 0.139E+03 0.223E-05 -.612E+02 0.622E+00 0.560E-12 0.260E+00 -.349E-02 -.129E-06 -.304E-02 0.139E+03 -.407E-06 -.609E+02 -.139E+03 -.223E-05 0.612E+02 -.622E+00 -.560E-12 -.260E+00 0.349E-02 0.129E-06 0.304E-02 -.353E+02 -.748E+02 -.647E+02 0.347E+02 0.743E+02 0.652E+02 0.547E+00 0.543E+00 -.391E+00 -.228E-02 -.627E-03 -.251E-02 0.353E+02 -.748E+02 0.647E+02 -.347E+02 0.743E+02 -.652E+02 -.547E+00 0.543E+00 0.391E+00 0.228E-02 -.628E-03 0.251E-02 0.353E+02 0.748E+02 0.647E+02 -.347E+02 -.743E+02 -.652E+02 -.547E+00 -.543E+00 0.391E+00 0.228E-02 0.627E-03 0.251E-02 -.353E+02 0.748E+02 -.647E+02 0.347E+02 -.743E+02 0.652E+02 0.547E+00 -.543E+00 -.391E+00 -.228E-02 0.628E-03 -.251E-02 -.891E-11 -.225E-13 -.753E-12 0.249E-11 0.166E-11 -.227E-11 0.155E-24 -.109E-25 0.207E-24 -.163E-11 -.719E-12 -.101E-11 -.101E-12 0.635E-13 0.838E-14 0.493E-12 0.602E-12 0.189E-13 -.152E-24 0.185E-25 -.258E-25 0.496E-12 0.222E-12 -.178E-12 -.580E-14 0.477E-14 -.129E-13 -.357E-12 -.104E-11 -.276E-12 0.181E-24 -.918E-25 0.000E+00 -.541E-12 -.117E-11 0.119E-11 0.267E-11 0.892E-12 -.201E-11 0.104E-11 0.897E-12 0.101E-12 -.155E-24 0.587E-25 0.000E+00 0.101E-11 0.167E-11 -.119E-11 -.840E+00 0.540E+00 0.225E+01 0.849E+00 -.359E+00 -.260E+01 -.784E-02 -.147E+00 0.335E+00 -.706E-04 -.660E-03 0.608E-03 0.840E+00 0.540E+00 -.225E+01 -.849E+00 -.359E+00 0.260E+01 0.784E-02 -.147E+00 -.335E+00 0.706E-04 -.660E-03 -.608E-03 0.840E+00 -.540E+00 -.225E+01 -.849E+00 0.359E+00 0.260E+01 0.784E-02 0.147E+00 -.335E+00 0.706E-04 0.660E-03 -.608E-03 -.840E+00 -.540E+00 0.225E+01 0.849E+00 0.359E+00 -.260E+01 -.784E-02 0.147E+00 0.335E+00 -.706E-04 0.660E-03 0.608E-03 -.542E+02 0.320E+01 -.577E+01 0.533E+02 -.517E+01 0.636E+01 0.948E+00 0.201E+01 -.616E+00 -.427E-02 -.269E-02 0.337E-03 0.542E+02 0.320E+01 0.577E+01 -.533E+02 -.517E+01 -.636E+01 -.948E+00 0.201E+01 0.616E+00 0.427E-02 -.269E-02 -.337E-03 0.542E+02 -.320E+01 0.577E+01 -.533E+02 0.517E+01 -.636E+01 -.948E+00 -.201E+01 0.616E+00 0.427E-02 0.269E-02 -.337E-03 -.542E+02 -.320E+01 -.577E+01 0.533E+02 0.517E+01 0.636E+01 0.948E+00 -.201E+01 -.616E+00 -.427E-02 0.269E-02 0.337E-03 0.511E+02 -.341E+01 0.112E+02 -.536E+02 0.488E+01 -.111E+02 0.253E+01 -.147E+01 -.834E-01 0.547E-02 -.167E-02 0.489E-03 -.511E+02 -.341E+01 -.112E+02 0.536E+02 0.488E+01 0.111E+02 -.253E+01 -.147E+01 0.834E-01 -.547E-02 -.167E-02 -.489E-03 -.511E+02 0.341E+01 -.112E+02 0.536E+02 -.488E+01 0.111E+02 -.253E+01 0.147E+01 0.834E-01 -.547E-02 0.167E-02 -.489E-03 0.511E+02 0.341E+01 0.112E+02 -.536E+02 -.488E+01 -.111E+02 0.253E+01 0.147E+01 -.834E-01 0.547E-02 0.167E-02 0.489E-03 0.109E+02 -.211E-05 -.561E+02 -.113E+02 -.617E-06 0.563E+02 0.393E+00 -.492E-12 -.229E+00 -.181E-02 -.533E-07 0.145E-02 -.109E+02 0.211E-05 0.561E+02 0.113E+02 0.617E-06 -.563E+02 -.393E+00 0.492E-12 0.229E+00 0.181E-02 0.533E-07 -.145E-02 0.343E+02 -.926E-06 0.742E+02 -.349E+02 0.245E-05 -.746E+02 0.615E+00 0.962E-12 0.446E+00 -.407E-02 -.514E-07 -.145E-02 -.343E+02 0.926E-06 -.742E+02 0.349E+02 -.245E-05 0.746E+02 -.615E+00 -.962E-12 -.446E+00 0.407E-02 0.514E-07 0.145E-02 0.213E+02 -.821E+02 0.312E+02 -.215E+02 0.823E+02 -.317E+02 0.233E+00 -.157E+00 0.384E+00 0.308E-04 -.574E-03 0.114E-02 -.213E+02 -.821E+02 -.312E+02 0.215E+02 0.823E+02 0.317E+02 -.233E+00 -.157E+00 -.384E+00 -.308E-04 -.574E-03 -.114E-02 -.213E+02 0.821E+02 -.312E+02 0.215E+02 -.823E+02 0.317E+02 -.233E+00 0.157E+00 -.384E+00 -.308E-04 0.574E-03 -.114E-02 0.213E+02 0.821E+02 0.312E+02 -.215E+02 -.823E+02 -.317E+02 0.233E+00 0.157E+00 0.384E+00 0.308E-04 0.574E-03 0.114E-02 0.243E+02 -.226E+03 0.993E+02 -.343E+02 0.262E+03 -.119E+03 0.100E+02 -.354E+02 0.201E+02 -.209E-02 -.463E-03 -.256E-02 -.243E+02 -.226E+03 -.993E+02 0.343E+02 0.262E+03 0.119E+03 -.100E+02 -.354E+02 -.201E+02 0.209E-02 -.463E-03 0.256E-02 -.243E+02 0.226E+03 -.993E+02 0.343E+02 -.262E+03 0.119E+03 -.100E+02 0.354E+02 -.201E+02 0.209E-02 0.463E-03 0.256E-02 0.243E+02 0.226E+03 0.993E+02 -.343E+02 -.262E+03 -.119E+03 0.100E+02 0.354E+02 0.201E+02 -.209E-02 0.463E-03 -.256E-02 0.977E+01 0.233E+03 0.112E+03 -.185E+02 -.269E+03 -.135E+03 0.876E+01 0.360E+02 0.222E+02 -.212E-02 -.249E-02 -.784E-03 -.977E+01 0.233E+03 -.112E+03 0.185E+02 -.269E+03 0.135E+03 -.876E+01 0.360E+02 -.222E+02 0.212E-02 -.249E-02 0.784E-03 -.977E+01 -.233E+03 -.112E+03 0.185E+02 0.269E+03 0.135E+03 -.876E+01 -.360E+02 -.222E+02 0.212E-02 0.249E-02 0.784E-03 0.977E+01 -.233E+03 0.112E+03 -.185E+02 0.269E+03 -.135E+03 0.876E+01 -.360E+02 0.222E+02 -.212E-02 0.249E-02 -.784E-03 0.354E+02 0.125E+02 -.235E+03 -.496E+02 -.144E+02 0.276E+03 0.142E+02 0.186E+01 -.412E+02 -.132E-02 -.331E-02 -.157E-02 -.354E+02 0.125E+02 0.235E+03 0.496E+02 -.144E+02 -.276E+03 -.142E+02 0.186E+01 0.412E+02 0.132E-02 -.331E-02 0.157E-02 -.354E+02 -.125E+02 0.235E+03 0.496E+02 0.144E+02 -.276E+03 -.142E+02 -.186E+01 0.412E+02 0.132E-02 0.331E-02 0.157E-02 0.354E+02 -.125E+02 -.235E+03 -.496E+02 0.144E+02 0.276E+03 0.142E+02 -.186E+01 -.412E+02 -.132E-02 0.331E-02 -.157E-02 -.119E+02 -.204E+03 0.990E+02 0.356E+01 0.238E+03 -.115E+03 0.840E+01 -.340E+02 0.163E+02 -.833E-03 -.146E-02 0.104E-03 0.119E+02 -.204E+03 -.990E+02 -.356E+01 0.238E+03 0.115E+03 -.840E+01 -.340E+02 -.163E+02 0.833E-03 -.146E-02 -.104E-03 0.119E+02 0.204E+03 -.990E+02 -.356E+01 -.238E+03 0.115E+03 -.840E+01 0.340E+02 -.163E+02 0.833E-03 0.146E-02 -.104E-03 -.119E+02 0.204E+03 0.990E+02 0.356E+01 -.238E+03 -.115E+03 0.840E+01 0.340E+02 0.163E+02 -.833E-03 0.146E-02 0.104E-03 0.801E+01 0.195E+03 0.104E+03 -.184E+02 -.227E+03 -.120E+03 0.104E+02 0.322E+02 0.164E+02 -.198E-02 0.106E-03 -.249E-02 -.801E+01 0.195E+03 -.104E+03 0.184E+02 -.227E+03 0.120E+03 -.104E+02 0.322E+02 -.164E+02 0.198E-02 0.106E-03 0.249E-02 -.801E+01 -.195E+03 -.104E+03 0.184E+02 0.227E+03 0.120E+03 -.104E+02 -.322E+02 -.164E+02 0.198E-02 -.106E-03 0.249E-02 0.801E+01 -.195E+03 0.104E+03 -.184E+02 0.227E+03 -.120E+03 0.104E+02 -.322E+02 0.164E+02 -.198E-02 -.106E-03 -.249E-02 0.263E+02 -.121E+02 -.222E+03 -.388E+02 0.137E+02 0.261E+03 0.126E+02 -.159E+01 -.388E+02 -.161E-02 -.809E-04 0.178E-02 -.263E+02 -.121E+02 0.222E+03 0.388E+02 0.137E+02 -.261E+03 -.126E+02 -.159E+01 0.388E+02 0.161E-02 -.809E-04 -.178E-02 -.263E+02 0.121E+02 0.222E+03 0.388E+02 -.137E+02 -.261E+03 -.126E+02 0.159E+01 0.388E+02 0.161E-02 0.809E-04 -.178E-02 0.263E+02 0.121E+02 -.222E+03 -.388E+02 -.137E+02 0.261E+03 0.126E+02 0.159E+01 -.388E+02 -.161E-02 0.809E-04 0.178E-02 -.247E+03 -.475E+02 -.116E+02 0.288E+03 0.539E+02 0.155E+02 -.404E+02 -.639E+01 -.381E+01 -.215E-02 -.132E-02 -.436E-04 0.247E+03 -.475E+02 0.116E+02 -.288E+03 0.539E+02 -.155E+02 0.404E+02 -.639E+01 0.381E+01 0.215E-02 -.132E-02 0.436E-04 0.247E+03 0.475E+02 0.116E+02 -.288E+03 -.539E+02 -.155E+02 0.404E+02 0.639E+01 0.381E+01 0.215E-02 0.132E-02 0.436E-04 -.247E+03 0.475E+02 -.116E+02 0.288E+03 -.539E+02 0.155E+02 -.404E+02 0.639E+01 -.381E+01 -.215E-02 0.132E-02 -.436E-04 -.278E+03 0.173E+02 -.136E+01 0.325E+03 -.189E+02 0.238E+01 -.469E+02 0.163E+01 -.105E+01 -.396E-02 -.413E-03 -.153E-03 0.278E+03 0.173E+02 0.136E+01 -.325E+03 -.189E+02 -.238E+01 0.469E+02 0.163E+01 0.105E+01 0.396E-02 -.413E-03 0.153E-03 0.278E+03 -.173E+02 0.136E+01 -.325E+03 0.189E+02 -.238E+01 0.469E+02 -.163E+01 0.105E+01 0.396E-02 0.413E-03 0.153E-03 -.278E+03 -.173E+02 -.136E+01 0.325E+03 0.189E+02 0.238E+01 -.469E+02 -.163E+01 -.105E+01 -.396E-02 0.413E-03 -.153E-03 -.111E+02 0.105E-05 -.121E+03 -.299E+01 0.245E-05 0.889E+02 0.141E+02 0.698E-10 0.324E+02 0.152E-02 0.394E-07 0.346E-03 0.111E+02 -.105E-05 0.121E+03 0.299E+01 -.245E-05 -.889E+02 -.141E+02 -.698E-10 -.324E+02 -.152E-02 -.394E-07 -.346E-03 0.752E+00 0.104E-05 -.111E+03 -.489E+01 -.207E-05 0.778E+02 0.412E+01 0.706E-10 0.328E+02 0.171E-02 0.338E-07 -.242E-02 -.752E+00 -.104E-05 0.111E+03 0.489E+01 0.207E-05 -.778E+02 -.412E+01 -.706E-10 -.328E+02 -.171E-02 -.338E-07 0.242E-02 0.261E+02 0.533E+02 -.779E+00 -.314E+02 -.212E+02 -.918E+01 0.523E+01 -.321E+02 0.998E+01 -.449E-02 -.129E-02 -.802E-03 -.261E+02 0.533E+02 0.779E+00 0.314E+02 -.212E+02 0.918E+01 -.523E+01 -.321E+02 -.998E+01 0.449E-02 -.129E-02 0.802E-03 -.261E+02 -.533E+02 0.779E+00 0.314E+02 0.212E+02 0.918E+01 -.523E+01 0.321E+02 -.998E+01 0.449E-02 0.129E-02 0.802E-03 0.261E+02 -.533E+02 -.779E+00 -.314E+02 0.212E+02 -.918E+01 0.523E+01 0.321E+02 0.998E+01 -.449E-02 0.129E-02 -.802E-03 0.191E+02 -.107E+03 0.157E+03 -.539E+02 0.100E+03 -.175E+03 0.348E+02 0.681E+01 0.185E+02 0.485E-03 -.334E-02 0.249E-02 -.191E+02 -.107E+03 -.157E+03 0.539E+02 0.100E+03 0.175E+03 -.348E+02 0.681E+01 -.185E+02 -.485E-03 -.334E-02 -.249E-02 -.191E+02 0.107E+03 -.157E+03 0.539E+02 -.100E+03 0.175E+03 -.348E+02 -.681E+01 -.185E+02 -.485E-03 0.334E-02 -.249E-02 0.191E+02 0.107E+03 0.157E+03 -.539E+02 -.100E+03 -.175E+03 0.348E+02 -.681E+01 0.185E+02 0.485E-03 0.334E-02 0.249E-02 0.221E+02 0.104E+03 0.112E+03 -.591E+02 -.921E+02 -.115E+03 0.370E+02 -.124E+02 0.317E+01 -.116E-02 -.303E-02 -.327E-02 -.221E+02 0.104E+03 -.112E+03 0.591E+02 -.921E+02 0.115E+03 -.370E+02 -.124E+02 -.317E+01 0.116E-02 -.303E-02 0.327E-02 -.221E+02 -.104E+03 -.112E+03 0.591E+02 0.921E+02 0.115E+03 -.370E+02 0.124E+02 -.317E+01 0.116E-02 0.303E-02 0.327E-02 0.221E+02 -.104E+03 0.112E+03 -.591E+02 0.921E+02 -.115E+03 0.370E+02 0.124E+02 0.317E+01 -.116E-02 0.303E-02 -.327E-02 -.178E+02 0.343E+02 -.294E+02 0.389E+02 -.120E+02 0.424E+02 -.211E+02 -.223E+02 -.130E+02 -.309E-02 0.770E-03 0.898E-05 0.178E+02 0.343E+02 0.294E+02 -.389E+02 -.120E+02 -.424E+02 0.211E+02 -.223E+02 0.130E+02 0.309E-02 0.770E-03 -.895E-05 0.178E+02 -.343E+02 0.294E+02 -.389E+02 0.120E+02 -.424E+02 0.211E+02 0.223E+02 0.130E+02 0.309E-02 -.770E-03 -.898E-05 -.178E+02 -.343E+02 -.294E+02 0.389E+02 0.120E+02 0.424E+02 -.211E+02 0.223E+02 -.130E+02 -.309E-02 -.770E-03 0.895E-05 0.335E+02 0.232E-05 -.524E+02 -.617E+02 0.329E-07 0.294E+02 0.282E+02 0.494E-10 0.229E+02 -.387E-03 0.479E-07 0.109E-03 -.335E+02 -.232E-05 0.524E+02 0.617E+02 -.329E-07 -.294E+02 -.282E+02 -.494E-10 -.229E+02 0.387E-03 -.479E-07 -.109E-03 -.733E+02 0.105E-05 -.366E+02 0.812E+02 0.543E-06 0.380E+02 -.788E+01 -.304E-11 -.141E+01 -.385E-03 0.176E-08 0.207E-03 0.733E+02 -.105E-05 0.366E+02 -.812E+02 -.543E-06 -.380E+02 0.788E+01 0.304E-11 0.141E+01 0.385E-03 -.176E-08 -.207E-03 0.309E+02 -.129E-06 -.938E+02 -.348E+02 0.412E-06 0.101E+03 0.397E+01 -.161E-10 -.749E+01 -.227E-04 -.733E-08 0.627E-03 -.309E+02 0.129E-06 0.938E+02 0.348E+02 -.412E-06 -.101E+03 -.397E+01 0.161E-10 0.749E+01 0.227E-04 0.733E-08 -.627E-03 -.531E+02 -.111E-05 -.390E+02 0.598E+02 -.183E-06 0.418E+02 -.677E+01 -.602E-11 -.280E+01 -.161E-04 0.105E-07 -.210E-03 0.531E+02 0.111E-05 0.390E+02 -.598E+02 0.183E-06 -.418E+02 0.677E+01 0.602E-11 0.280E+01 0.161E-04 -.105E-07 0.210E-03 0.483E+02 -.183E-06 -.899E+02 -.535E+02 0.614E-07 0.966E+02 0.520E+01 -.143E-10 -.665E+01 0.134E-03 0.293E-08 -.132E-03 -.483E+02 0.183E-06 0.899E+02 0.535E+02 -.614E-07 -.966E+02 -.520E+01 0.143E-10 0.665E+01 -.134E-03 -.293E-08 0.132E-03 -.363E+02 0.273E+02 -.485E+02 0.407E+02 -.293E+02 0.536E+02 -.442E+01 0.191E+01 -.513E+01 -.387E-03 -.514E-04 -.156E-03 0.363E+02 0.273E+02 0.485E+02 -.407E+02 -.293E+02 -.536E+02 0.442E+01 0.191E+01 0.513E+01 0.387E-03 -.514E-04 0.156E-03 0.363E+02 -.273E+02 0.485E+02 -.407E+02 0.293E+02 -.536E+02 0.442E+01 -.191E+01 0.513E+01 0.387E-03 0.514E-04 0.156E-03 -.363E+02 -.273E+02 -.485E+02 0.407E+02 0.293E+02 0.536E+02 -.442E+01 -.191E+01 -.513E+01 -.387E-03 0.514E-04 -.156E-03 0.411E+02 0.658E+02 0.191E+02 -.453E+02 -.719E+02 -.209E+02 0.415E+01 0.616E+01 0.183E+01 -.594E-03 -.365E-04 -.237E-03 -.411E+02 0.658E+02 -.191E+02 0.453E+02 -.719E+02 0.209E+02 -.415E+01 0.616E+01 -.183E+01 0.594E-03 -.365E-04 0.237E-03 -.411E+02 -.658E+02 -.191E+02 0.453E+02 0.719E+02 0.209E+02 -.415E+01 -.616E+01 -.183E+01 0.594E-03 0.365E-04 0.237E-03 0.411E+02 -.658E+02 0.191E+02 -.453E+02 0.719E+02 -.209E+02 0.415E+01 -.616E+01 0.183E+01 -.594E-03 0.365E-04 -.237E-03 -.628E+02 -.190E+02 0.465E+02 0.698E+02 0.188E+02 -.500E+02 -.698E+01 0.282E+00 0.353E+01 -.378E-03 -.451E-03 0.178E-03 0.628E+02 -.190E+02 -.465E+02 -.698E+02 0.188E+02 0.500E+02 0.698E+01 0.282E+00 -.353E+01 0.378E-03 -.451E-03 -.178E-03 0.628E+02 0.190E+02 -.465E+02 -.698E+02 -.188E+02 0.500E+02 0.698E+01 -.282E+00 -.353E+01 0.378E-03 0.451E-03 -.178E-03 -.628E+02 0.190E+02 0.465E+02 0.698E+02 -.188E+02 -.500E+02 -.698E+01 -.282E+00 0.353E+01 -.378E-03 0.451E-03 0.178E-03 -.181E+02 -.455E+02 -.238E+02 0.193E+02 0.490E+02 0.306E+02 -.119E+01 -.353E+01 -.689E+01 0.348E-05 -.603E-03 0.271E-03 0.181E+02 -.455E+02 0.238E+02 -.193E+02 0.490E+02 -.306E+02 0.119E+01 -.353E+01 0.689E+01 -.350E-05 -.603E-03 -.271E-03 0.181E+02 0.455E+02 0.238E+02 -.193E+02 -.490E+02 -.306E+02 0.119E+01 0.353E+01 0.689E+01 -.348E-05 0.603E-03 -.271E-03 -.181E+02 0.455E+02 -.238E+02 0.193E+02 -.490E+02 0.306E+02 -.119E+01 0.353E+01 -.689E+01 0.350E-05 0.603E-03 0.271E-03 -.530E+02 0.261E+02 0.649E+02 0.586E+02 -.264E+02 -.711E+02 -.560E+01 0.248E+00 0.625E+01 -.511E-03 -.424E-03 -.236E-03 0.530E+02 0.261E+02 -.649E+02 -.586E+02 -.264E+02 0.711E+02 0.560E+01 0.248E+00 -.625E+01 0.511E-03 -.424E-03 0.236E-03 0.530E+02 -.261E+02 -.649E+02 -.586E+02 0.264E+02 0.711E+02 0.560E+01 -.248E+00 -.625E+01 0.511E-03 0.424E-03 0.236E-03 -.530E+02 -.261E+02 0.649E+02 0.586E+02 0.264E+02 -.711E+02 -.560E+01 -.248E+00 0.625E+01 -.511E-03 0.424E-03 -.236E-03 -.314E+02 0.513E+02 -.238E+02 0.342E+02 -.554E+02 0.301E+02 -.275E+01 0.414E+01 -.628E+01 -.282E-03 -.548E-04 -.208E-03 0.314E+02 0.513E+02 0.238E+02 -.342E+02 -.554E+02 -.301E+02 0.275E+01 0.414E+01 0.628E+01 0.282E-03 -.548E-04 0.208E-03 0.314E+02 -.513E+02 0.238E+02 -.342E+02 0.554E+02 -.301E+02 0.275E+01 -.414E+01 0.628E+01 0.282E-03 0.548E-04 0.208E-03 -.314E+02 -.513E+02 -.238E+02 0.342E+02 0.554E+02 0.301E+02 -.275E+01 -.414E+01 -.628E+01 -.282E-03 0.548E-04 -.208E-03 -.363E+01 0.801E+02 -.290E+01 0.441E+01 -.878E+02 0.229E+01 -.815E+00 0.766E+01 0.608E+00 -.459E-03 -.142E-03 0.159E-03 0.363E+01 0.801E+02 0.290E+01 -.441E+01 -.878E+02 -.229E+01 0.815E+00 0.766E+01 -.608E+00 0.459E-03 -.142E-03 -.159E-03 0.363E+01 -.801E+02 0.290E+01 -.441E+01 0.878E+02 -.229E+01 0.815E+00 -.766E+01 -.608E+00 0.459E-03 0.142E-03 -.159E-03 -.363E+01 -.801E+02 -.290E+01 0.441E+01 0.878E+02 0.229E+01 -.815E+00 -.766E+01 0.608E+00 -.459E-03 0.142E-03 0.159E-03 0.463E+02 -.969E+01 0.209E+02 -.531E+02 0.114E+02 -.247E+02 0.677E+01 -.170E+01 0.381E+01 -.503E-03 -.614E-04 0.923E-04 -.463E+02 -.969E+01 -.209E+02 0.531E+02 0.114E+02 0.247E+02 -.677E+01 -.170E+01 -.381E+01 0.503E-03 -.614E-04 -.923E-04 -.463E+02 0.969E+01 -.209E+02 0.531E+02 -.114E+02 0.247E+02 -.677E+01 0.170E+01 -.381E+01 0.503E-03 0.614E-04 -.923E-04 0.463E+02 0.969E+01 0.209E+02 -.531E+02 -.114E+02 -.247E+02 0.677E+01 0.170E+01 0.381E+01 -.503E-03 0.614E-04 0.923E-04 -.594E+02 0.130E-05 0.157E+02 0.664E+02 0.173E-06 -.182E+02 -.707E+01 0.528E-11 0.246E+01 0.180E-03 0.972E-08 -.114E-03 0.594E+02 -.130E-05 -.157E+02 -.664E+02 -.173E-06 0.182E+02 0.707E+01 -.528E-11 -.246E+01 -.180E-03 -.972E-08 0.114E-03 0.135E+02 -.400E-07 -.801E+02 -.139E+02 -.117E-07 0.883E+02 0.437E+00 -.175E-10 -.814E+01 0.315E-05 0.147E-07 -.231E-04 -.135E+02 0.400E-07 0.801E+02 0.139E+02 0.117E-07 -.883E+02 -.437E+00 0.175E-10 0.814E+01 -.315E-05 -.147E-07 0.231E-04 ----------------------------------------------------------------------------------------------- 0.825E-10 0.591E-10 -.601E-10 -.304E-12 -.114E-12 -.711E-13 -.249E-13 -.799E-14 -.711E-14 -.389E-10 -.798E-10 0.979E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42380 0.00000 3.85873 0.013904 -0.000000 -0.002160 5.54495 0.00000 5.47367 -0.013904 0.000000 0.002160 2.93760 0.00000 8.85977 -0.003060 0.000000 0.008581 16.03116 0.00000 0.47263 0.003060 -0.000000 -0.008581 22.99970 4.93708 7.77965 0.004466 0.004277 -0.002964 15.86073 4.93708 1.33684 -0.004466 0.004277 0.002964 5.91489 3.09359 1.44480 -0.004466 -0.004277 0.002964 13.05387 3.09359 7.88761 0.004466 -0.004277 -0.002964 9.48438 0.00000 4.66620 0.000000 0.000000 0.000000 0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.51146 4.01534 4.72018 0.000000 0.000000 0.000000 14.45730 4.01534 4.61223 0.000000 0.000000 0.000000 19.69700 4.01707 2.13877 -0.000536 0.010618 -0.004031 19.16343 4.01707 6.97772 0.000536 0.010618 0.004031 9.21759 4.01361 7.08568 0.000536 -0.010618 0.004031 9.75116 4.01361 2.24673 -0.000536 -0.010618 -0.004031 21.32667 5.28038 4.70796 0.004680 0.024298 -0.006900 17.53376 5.28038 4.40853 -0.004680 0.024298 0.006900 7.58792 2.75029 4.51649 -0.004680 -0.024298 0.006900 11.38083 2.75029 4.81592 0.004680 -0.024298 -0.006900 17.03763 2.74979 9.23628 0.016549 -0.005525 0.023082 21.82280 2.74979 -0.11979 -0.016549 -0.005525 -0.023082 11.87697 5.28088 -0.01183 -0.016549 0.005525 -0.023082 7.09179 5.28088 9.34424 0.016549 0.005525 0.023082 3.89151 0.00000 2.55678 0.004516 0.000000 0.010496 15.07724 0.00000 6.77563 -0.004516 -0.000000 -0.010496 2.25785 0.00000 5.78734 0.004657 -0.000000 -0.004234 16.71091 0.00000 3.54507 -0.004657 0.000000 0.004234 23.41030 6.24022 1.02035 -0.006239 0.005318 -0.009848 15.45013 6.24022 8.09614 0.006239 0.005318 0.009848 5.50429 1.79045 8.20410 0.006239 -0.005318 0.009848 13.46446 1.79045 1.12831 -0.006239 -0.005318 -0.009848 20.43514 3.86313 8.55953 -0.000360 -0.014083 0.010800 18.42529 3.86313 0.55696 0.000360 -0.014083 -0.010800 8.47945 4.16754 0.66492 0.000360 0.014083 -0.010800 10.48930 4.16754 8.66749 -0.000360 0.014083 0.010800 20.91705 4.17089 3.81898 -0.002483 0.001867 0.010542 17.94338 4.17089 5.29752 0.002483 0.001867 -0.010542 7.99754 3.85978 5.40548 0.002483 -0.001867 -0.010542 10.97121 3.85978 3.92693 -0.002483 -0.001867 0.010542 20.74909 5.09622 6.05340 -0.006717 0.004338 -0.001337 18.11134 5.09622 3.06310 0.006717 0.004338 0.001337 8.16550 2.93446 3.17105 0.006717 -0.004338 0.001337 10.80325 2.93446 6.16135 -0.006717 -0.004338 -0.001337 20.88120 6.59385 4.11857 -0.000399 -0.012999 0.003228 17.97923 6.59385 4.99792 0.000399 -0.012999 -0.003228 8.03340 1.43682 5.10588 0.000399 0.012999 -0.003228 10.93536 1.43682 4.22653 -0.000399 0.012999 0.003228 20.38240 1.44973 8.85365 0.001992 0.013474 0.006135 18.47803 1.44973 0.26284 -0.001992 0.013474 -0.006135 8.53219 6.58095 0.37080 -0.001992 -0.013474 -0.006135 10.43656 6.58095 8.96161 0.001992 -0.013474 0.006135 21.28745 2.95119 1.25925 -0.007561 -0.001706 -0.009321 17.57298 2.95119 7.85724 0.007561 -0.001706 0.009321 7.62715 5.07948 7.96520 0.007561 0.001706 0.009321 11.34161 5.07948 1.36721 -0.007561 0.001706 -0.009321 22.81399 5.35242 4.80644 0.005262 -0.001917 0.004911 16.04644 5.35242 4.31005 -0.005262 -0.001917 -0.004911 6.10060 2.67825 4.41801 -0.005262 0.001917 -0.004911 12.86815 2.67825 4.91440 0.005262 0.001917 0.004911 3.40115 2.69537 0.11521 0.004516 -0.003152 -0.002940 15.56760 2.69537 9.21720 -0.004516 -0.003152 0.002940 25.51344 5.33530 9.10925 -0.004516 0.003152 0.002940 13.34699 5.33530 0.00725 0.004516 0.003152 -0.002940 0.72939 0.00000 1.94558 -0.008601 0.000000 0.014732 18.23936 0.00000 7.38683 0.008601 -0.000000 -0.014732 10.01259 0.00000 6.62530 -0.014534 0.000000 0.010694 8.95617 0.00000 2.70710 0.014534 -0.000000 -0.010694 3.64719 2.74961 6.11634 0.017044 -0.002136 -0.009465 15.32157 2.74961 3.21607 -0.017044 -0.002136 0.009465 25.26741 5.28106 3.10811 -0.017044 0.002136 0.009465 13.59303 5.28106 6.00838 0.017044 0.002136 -0.009465 20.41925 5.84219 1.48767 -0.007697 0.006765 -0.012761 18.44119 5.84219 7.62882 0.007697 0.006765 0.012761 8.49535 2.18848 7.73678 0.007697 -0.006765 0.012761 10.47341 2.18848 1.59563 -0.007697 -0.006765 -0.012761 19.82891 2.20972 6.18271 0.003071 -0.006715 0.026181 19.03152 2.20972 2.93379 -0.003071 -0.006715 -0.026181 9.08568 5.82095 3.04174 -0.003071 0.006715 -0.026181 9.88307 5.82095 6.29066 0.003071 0.006715 0.026181 3.60271 2.99780 3.18832 0.015850 -0.019638 0.007278 15.36604 2.99780 6.14409 -0.015850 -0.019638 -0.007278 25.31188 5.03288 6.03613 -0.015850 0.019638 -0.007278 13.54855 5.03288 3.08036 0.015850 0.019638 0.007278 12.29245 0.00000 7.88782 0.002429 0.000000 0.003240 6.67631 0.00000 1.44459 -0.002429 -0.000000 -0.003240 1.69490 0.00000 2.13436 -0.006669 -0.000000 -0.009585 17.27386 0.00000 7.19804 0.006669 0.000000 0.009585 0.28524 0.00000 2.80990 0.004871 -0.000000 -0.004894 18.68352 0.00000 6.52250 -0.004871 0.000000 0.004894 10.93090 0.00000 7.02150 -0.007151 -0.000000 -0.009088 8.03785 0.00000 2.31091 0.007151 0.000000 0.009088 9.41800 0.00000 7.39381 0.009863 -0.000000 -0.000921 9.55075 0.00000 1.93859 -0.009863 0.000000 0.000921 4.27424 2.45381 6.84570 -0.009110 -0.000247 0.002304 14.69452 2.45381 2.48670 0.009110 -0.000247 -0.002304 24.64035 5.57687 2.37875 0.009110 0.000247 -0.002304 14.22008 5.57687 6.73775 -0.009110 0.000247 0.002304 3.12243 1.93928 5.88815 -0.007804 -0.000998 -0.006513 15.84632 1.93928 3.44426 0.007804 -0.000998 0.006513 25.79216 6.09139 3.33630 0.007804 0.000998 0.006513 13.06827 6.09139 5.78019 -0.007804 0.000998 -0.006513 21.31240 5.80948 1.06396 0.004755 -0.001495 -0.002784 17.54804 5.80948 8.05253 -0.004755 -0.001495 0.002784 7.60220 2.22120 8.16049 -0.004755 0.001495 0.002784 11.36656 2.22120 1.17192 0.004755 0.001495 -0.002784 20.59245 6.28399 2.35537 -0.000933 -0.001109 -0.016991 18.26798 6.28399 6.76112 0.000933 -0.001109 0.016991 8.32214 1.74668 6.86908 0.000933 0.001109 0.016991 10.64662 1.74668 2.46333 -0.000933 0.001109 -0.016991 20.49690 2.17628 5.47358 -0.003313 0.007499 -0.012552 18.36353 2.17628 3.64291 0.003313 0.007499 0.012552 8.41770 5.85439 3.75087 0.003313 -0.007499 0.012552 10.55106 5.85439 5.58154 -0.003313 -0.007499 -0.012552 20.19122 1.69879 6.94434 0.019909 0.006467 -0.014466 18.66921 1.69879 2.17216 -0.019909 0.006467 0.014466 8.72337 6.33188 2.28012 -0.019909 -0.006467 0.014466 10.24538 6.33188 7.05229 0.019909 -0.006467 -0.014466 3.69867 2.01634 3.10450 -0.005812 0.007414 0.006137 15.27008 2.01634 6.22791 0.005812 0.007414 -0.006137 25.21592 6.01433 6.11995 0.005812 -0.007414 -0.006137 13.64451 6.01433 2.99654 -0.005812 -0.007414 0.006137 22.65166 3.19658 2.49734 0.004591 0.015892 0.000642 16.20877 3.19658 6.61915 -0.004591 0.015892 -0.000642 6.26293 4.83409 6.72711 -0.004591 -0.015892 -0.000642 12.70583 4.83409 2.60530 0.004591 -0.015892 0.000642 13.23949 0.00000 7.58993 -0.000495 -0.000000 -0.003412 5.72926 0.00000 1.74248 0.000495 0.000000 0.003412 12.26747 0.00000 8.86846 0.003338 -0.000000 -0.002883 6.70128 0.00000 0.46395 -0.003338 0.000000 0.002883 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7405409800 eV energy without entropy= -689.7405409800 energy(sigma->0) = -689.74054098 d Force = 0.5126220E-03[ 0.428E-03, 0.598E-03] d Energy = 0.5918803E-03-0.793E-04 d Force = 0.6700646E+00[ 0.670E+00, 0.670E+00] d Ewald = 0.4020129E+00 0.268E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000592 1 .order -0.000590 -0.000681 -0.000498 (g-gl).g = 0.277E-02 g.g = 0.277E-02 gl.gl = 0.273E-02 g(Force) = 0.248E-02 g(Stress)= 0.285E-03 ortho = 0.100E-04 gamma = 1.01653 trial = 0.24543 opt step = 0.91200 (harmonic = 0.91200) maximal distance =0.00388363 next E = -689.741215 (d E = -0.00127) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8941784E-03 (-0.4700546E-01) number of electron 560.0000021 magnetization augmentation part 35.0881199 magnetization free energy = -0.677366764454E+03 energy without entropy= -0.677366764454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6599156E-03 (-0.1111821E-02) number of electron 560.0000021 magnetization augmentation part 35.0864677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9540 0.9540 free energy = -0.677367424369E+03 energy without entropy= -0.677367424369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1292908E-03 (-0.4358593E-04) number of electron 560.0000021 magnetization augmentation part 35.0862108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2651 1.1669 1.3633 free energy = -0.677367295079E+03 energy without entropy= -0.677367295079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.4967266E-04 (-0.1858282E-04) number of electron 560.0000021 magnetization augmentation part 35.0862425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 2.1668 0.9509 0.9509 free energy = -0.677367245406E+03 energy without entropy= -0.677367245406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.6152011E-05 (-0.2619665E-05) number of electron 560.0000021 magnetization augmentation part 35.0862425 magnetization free energy = -0.677367239254E+03 energy without entropy= -0.677367239254E+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 -35.4932 2 -35.4932 3 -35.1105 4 -35.1105 5 -35.0334 6 -35.0334 7 -35.0334 8 -35.0334 9 -39.1257 10 -39.1695 11 -39.0450 12 -39.0450 13 -39.0304 14 -39.0304 15 -39.0304 16 -39.0304 17 -95.1358 18 -95.1358 19 -95.1358 20 -95.1358 21 -94.8468 22 -94.8468 23 -94.8468 24 -94.8468 25 -93.8664 26 -93.8664 27 -93.3223 28 -93.3223 29 -93.2305 30 -93.2305 31 -93.2305 32 -93.2305 33 -74.4142 34 -74.4142 35 -74.4142 36 -74.4142 37 -74.6366 38 -74.6366 39 -74.6366 40 -74.6366 41 -74.6184 42 -74.6184 43 -74.6184 44 -74.6184 45 -74.8199 46 -74.8199 47 -74.8199 48 -74.8199 49 -74.5799 50 -74.5799 51 -74.5799 52 -74.5799 53 -74.5105 54 -74.5105 55 -74.5105 56 -74.5105 57 -74.7035 58 -74.7035 59 -74.7035 60 -74.7035 61 -74.1658 62 -74.1658 63 -74.1658 64 -74.1658 65 -75.2053 66 -75.2053 67 -74.8722 68 -74.8722 69 -75.0897 70 -75.0897 71 -75.0897 72 -75.0897 73 -74.8289 74 -74.8289 75 -74.8289 76 -74.8289 77 -75.3474 78 -75.3474 79 -75.3474 80 -75.3474 81 -75.1044 82 -75.1044 83 -75.1044 84 -75.1044 85 -75.0672 86 -75.0672 87 -38.7071 88 -38.7071 89 -39.1238 90 -39.1238 91 -38.0119 92 -38.0119 93 -38.9539 94 -38.9539 95 -38.2364 96 -38.2364 97 -38.2364 98 -38.2364 99 -38.5629 100 -38.5629 101 -38.5629 102 -38.5629 103 -38.2253 104 -38.2253 105 -38.2253 106 -38.2253 107 -38.4672 108 -38.4672 109 -38.4672 110 -38.4672 111 -39.0874 112 -39.0873 113 -39.0874 114 -39.0873 115 -38.8186 116 -38.8186 117 -38.8186 118 -38.8186 119 -38.6011 120 -38.6011 121 -38.6011 122 -38.6011 123 -38.4402 124 -38.4402 125 -38.4402 126 -38.4402 127 -38.5695 128 -38.5695 129 -38.7402 130 -38.7402 E-fermi : -0.2421 XC(G=0): -8.5448 alpha+bet : -7.7317 Fermi energy: -0.2421064751 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2105 2.00000 2 -28.2105 2.00000 3 -27.8460 2.00000 4 -27.8459 2.00000 5 -27.7640 2.00000 6 -27.7640 2.00000 7 -27.7577 2.00000 8 -27.7576 2.00000 9 -23.5636 2.00000 10 -23.5549 2.00000 11 -23.4979 2.00000 12 -23.4951 2.00000 13 -23.2462 2.00000 14 -23.2405 2.00000 15 -23.1861 2.00000 16 -23.1815 2.00000 17 -20.1095 2.00000 18 -20.0788 2.00000 19 -20.0540 2.00000 20 -20.0228 2.00000 21 -19.9249 2.00000 22 -19.9040 2.00000 23 -19.8818 2.00000 24 -19.8783 2.00000 25 -19.8490 2.00000 26 -19.8272 2.00000 27 -19.7821 2.00000 28 -19.7802 2.00000 29 -19.7041 2.00000 30 -19.7005 2.00000 31 -19.6748 2.00000 32 -19.6643 2.00000 33 -19.6598 2.00000 34 -19.6454 2.00000 35 -19.6347 2.00000 36 -19.6249 2.00000 37 -19.4152 2.00000 38 -19.3768 2.00000 39 -19.3690 2.00000 40 -19.3569 2.00000 41 -19.3269 2.00000 42 -19.3266 2.00000 43 -19.2984 2.00000 44 -19.2944 2.00000 45 -19.2852 2.00000 46 -19.2776 2.00000 47 -19.2256 2.00000 48 -19.2170 2.00000 49 -19.1922 2.00000 50 -19.1545 2.00000 51 -19.0962 2.00000 52 -19.0737 2.00000 53 -19.0689 2.00000 54 -19.0566 2.00000 55 -19.0135 2.00000 56 -19.0132 2.00000 57 -19.0106 2.00000 58 -18.9938 2.00000 59 -18.9504 2.00000 60 -18.9309 2.00000 61 -18.8937 2.00000 62 -18.8708 2.00000 63 -13.5243 2.00000 64 -13.5230 2.00000 65 -12.9856 2.00000 66 -12.9805 2.00000 67 -12.9053 2.00000 68 -12.9032 2.00000 69 -12.8501 2.00000 70 -12.8473 2.00000 71 -11.7123 2.00000 72 -11.7122 2.00000 73 -11.7118 2.00000 74 -11.7099 2.00000 75 -11.6850 2.00000 76 -11.6848 2.00000 77 -11.3807 2.00000 78 -11.3751 2.00000 79 -11.3531 2.00000 80 -11.3530 2.00000 81 -11.3476 2.00000 82 -11.3460 2.00000 83 -11.3328 2.00000 84 -11.3324 2.00000 85 -11.3063 2.00000 86 -11.3044 2.00000 87 -11.2791 2.00000 88 -11.2750 2.00000 89 -11.2529 2.00000 90 -11.2502 2.00000 91 -11.2494 2.00000 92 -11.2476 2.00000 93 -11.2382 2.00000 94 -11.2361 2.00000 95 -9.6025 2.00000 96 -9.4345 2.00000 97 -9.3975 2.00000 98 -9.2342 2.00000 99 -9.2318 2.00000 100 -8.9970 2.00000 101 -8.9892 2.00000 102 -8.8398 2.00000 103 -8.1538 2.00000 104 -8.0156 2.00000 105 -7.9503 2.00000 106 -7.8594 2.00000 107 -7.8566 2.00000 108 -7.8250 2.00000 109 -7.7764 2.00000 110 -7.7497 2.00000 111 -7.7340 2.00000 112 -7.6504 2.00000 113 -7.6279 2.00000 114 -7.5962 2.00000 115 -7.5939 2.00000 116 -7.5775 2.00000 117 -7.5310 2.00000 118 -7.4918 2.00000 119 -7.4614 2.00000 120 -7.4486 2.00000 121 -7.3919 2.00000 122 -7.3181 2.00000 123 -7.3055 2.00000 124 -7.2052 2.00000 125 -7.1340 2.00000 126 -7.1189 2.00000 127 -7.0973 2.00000 128 -7.0083 2.00000 129 -6.9204 2.00000 130 -6.8743 2.00000 131 -6.7773 2.00000 132 -6.7715 2.00000 133 -6.7483 2.00000 134 -6.7224 2.00000 135 -6.6789 2.00000 136 -6.6424 2.00000 137 -6.5157 2.00000 138 -6.5151 2.00000 139 -6.5122 2.00000 140 -6.3891 2.00000 141 -6.3677 2.00000 142 -6.3631 2.00000 143 -6.2423 2.00000 144 -6.2335 2.00000 145 -6.0824 2.00000 146 -6.0790 2.00000 147 -5.8907 2.00000 148 -5.8508 2.00000 149 -5.4949 2.00000 150 -5.4602 2.00000 151 -5.3231 2.00000 152 -5.3028 2.00000 153 -5.0919 2.00000 154 -5.0404 2.00000 155 -5.0263 2.00000 156 -4.9818 2.00000 157 -4.9694 2.00000 158 -4.8150 2.00000 159 -4.7291 2.00000 160 -4.7107 2.00000 161 -4.7038 2.00000 162 -4.6043 2.00000 163 -4.5811 2.00000 164 -4.5467 2.00000 165 -4.4777 2.00000 166 -4.4485 2.00000 167 -4.2909 2.00000 168 -4.2774 2.00000 169 -3.9413 2.00000 170 -3.8541 2.00000 171 -3.8320 2.00000 172 -3.7977 2.00000 173 -3.7592 2.00000 174 -3.7305 2.00000 175 -3.6578 2.00000 176 -3.6186 2.00000 177 -3.6161 2.00000 178 -3.5792 2.00000 179 -3.5416 2.00000 180 -3.4923 2.00000 181 -3.4040 2.00000 182 -3.3904 2.00000 183 -3.3854 2.00000 184 -3.3775 2.00000 185 -3.3342 2.00000 186 -3.3196 2.00000 187 -3.2971 2.00000 188 -3.2661 2.00000 189 -3.2597 2.00000 190 -3.2372 2.00000 191 -3.1820 2.00000 192 -3.1326 2.00000 193 -3.1144 2.00000 194 -3.0948 2.00000 195 -3.0520 2.00000 196 -2.9869 2.00000 197 -2.9687 2.00000 198 -2.9613 2.00000 199 -2.9461 2.00000 200 -2.8891 2.00000 201 -2.8742 2.00000 202 -2.8073 2.00000 203 -2.7306 2.00000 204 -2.7285 2.00000 205 -2.7150 2.00000 206 -2.6836 2.00000 207 -2.6699 2.00000 208 -2.6540 2.00000 209 -2.5413 2.00000 210 -2.5232 2.00000 211 -2.4378 2.00000 212 -2.4038 2.00000 213 -2.4001 2.00000 214 -2.3944 2.00000 215 -2.3467 2.00000 216 -2.3326 2.00000 217 -2.3154 2.00000 218 -2.2464 2.00000 219 -2.2303 2.00000 220 -2.1559 2.00000 221 -2.0791 2.00000 222 -2.0690 2.00000 223 -2.0613 2.00000 224 -1.9240 2.00000 225 -1.9234 2.00000 226 -1.9100 2.00000 227 -1.8942 2.00000 228 -1.8743 2.00000 229 -1.6857 2.00000 230 -1.6857 2.00000 231 -1.6803 2.00000 232 -1.6648 2.00000 233 -1.6286 2.00000 234 -1.6197 2.00000 235 -1.5671 2.00000 236 -1.5282 2.00000 237 -1.4334 2.00000 238 -1.4209 2.00000 239 -1.4104 2.00000 240 -1.3563 2.00000 241 -1.3251 2.00000 242 -1.3152 2.00000 243 -1.3111 2.00000 244 -1.3061 2.00000 245 -1.2684 2.00000 246 -1.2226 2.00000 247 -1.2200 2.00000 248 -1.1989 2.00000 249 -1.1967 2.00000 250 -1.1808 2.00000 251 -1.1454 2.00000 252 -1.1081 2.00000 253 -1.1027 2.00000 254 -1.0861 2.00000 255 -1.0771 2.00000 256 -1.0617 2.00000 257 -1.0413 2.00000 258 -1.0306 2.00000 259 -1.0138 2.00000 260 -1.0038 2.00000 261 -0.9917 2.00000 262 -0.9846 2.00000 263 -0.9833 2.00000 264 -0.9821 2.00000 265 -0.9679 2.00000 266 -0.9536 2.00000 267 -0.8984 2.00000 268 -0.8946 2.00000 269 -0.8698 2.00000 270 -0.8499 2.00000 271 -0.8088 2.00000 272 -0.8068 2.00000 273 -0.8019 2.00000 274 -0.7712 2.00000 275 -0.7009 2.00000 276 -0.6957 2.00000 277 -0.6940 2.00000 278 -0.6939 2.00000 279 -0.4984 2.00000 280 -0.4878 2.00000 281 4.4643 0.00000 282 5.5960 0.00000 283 5.7842 0.00000 284 6.0847 0.00000 285 6.1955 0.00000 286 6.3712 0.00000 287 6.4274 0.00000 288 6.4998 0.00000 289 6.6350 0.00000 290 6.7228 0.00000 291 6.8395 0.00000 292 6.9195 0.00000 293 6.9931 0.00000 294 7.0178 0.00000 295 7.1559 0.00000 296 7.1795 0.00000 297 7.1927 0.00000 298 7.2613 0.00000 299 7.4033 0.00000 300 7.4792 0.00000 301 7.4878 0.00000 302 7.5012 0.00000 303 7.5835 0.00000 304 7.5847 0.00000 305 7.5956 0.00000 306 7.6263 0.00000 307 7.6291 0.00000 308 7.7280 0.00000 309 7.7754 0.00000 310 7.7903 0.00000 311 7.8271 0.00000 312 7.8294 0.00000 313 7.8510 0.00000 314 7.9354 0.00000 315 7.9446 0.00000 316 7.9484 0.00000 317 8.0026 0.00000 318 8.0053 0.00000 319 8.0199 0.00000 320 8.0709 0.00000 321 8.0790 0.00000 322 8.1208 0.00000 323 8.1535 0.00000 324 8.2256 0.00000 325 8.2654 0.00000 326 8.2667 0.00000 327 8.2776 0.00000 328 8.2916 0.00000 329 8.3694 0.00000 330 8.4157 0.00000 331 8.4579 0.00000 332 8.4936 0.00000 333 8.5003 0.00000 334 8.5236 0.00000 335 8.5266 0.00000 336 8.5786 0.00000 337 8.6017 0.00000 338 8.6066 0.00000 339 8.7079 0.00000 340 8.7264 0.00000 341 8.7338 0.00000 342 8.7403 0.00000 343 8.7752 0.00000 344 8.8013 0.00000 345 8.8185 0.00000 346 8.8629 0.00000 347 8.9024 0.00000 348 8.9464 0.00000 349 8.9540 0.00000 350 9.0342 0.00000 351 9.0476 0.00000 352 9.0486 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2105 2.00000 2 -28.2105 2.00000 3 -27.8459 2.00000 4 -27.8459 2.00000 5 -27.7640 2.00000 6 -27.7640 2.00000 7 -27.7576 2.00000 8 -27.7576 2.00000 9 -23.5629 2.00000 10 -23.5557 2.00000 11 -23.4987 2.00000 12 -23.4943 2.00000 13 -23.2466 2.00000 14 -23.2401 2.00000 15 -23.1856 2.00000 16 -23.1820 2.00000 17 -20.1093 2.00000 18 -20.0784 2.00000 19 -20.0543 2.00000 20 -20.0237 2.00000 21 -19.9231 2.00000 22 -19.9030 2.00000 23 -19.8818 2.00000 24 -19.8799 2.00000 25 -19.8495 2.00000 26 -19.8272 2.00000 27 -19.7822 2.00000 28 -19.7812 2.00000 29 -19.7025 2.00000 30 -19.7019 2.00000 31 -19.6785 2.00000 32 -19.6620 2.00000 33 -19.6574 2.00000 34 -19.6426 2.00000 35 -19.6392 2.00000 36 -19.6238 2.00000 37 -19.4125 2.00000 38 -19.3792 2.00000 39 -19.3691 2.00000 40 -19.3584 2.00000 41 -19.3317 2.00000 42 -19.3221 2.00000 43 -19.2978 2.00000 44 -19.2955 2.00000 45 -19.2847 2.00000 46 -19.2750 2.00000 47 -19.2326 2.00000 48 -19.2130 2.00000 49 -19.1851 2.00000 50 -19.1599 2.00000 51 -19.0953 2.00000 52 -19.0740 2.00000 53 -19.0686 2.00000 54 -19.0574 2.00000 55 -19.0138 2.00000 56 -19.0129 2.00000 57 -19.0109 2.00000 58 -18.9932 2.00000 59 -18.9504 2.00000 60 -18.9307 2.00000 61 -18.8937 2.00000 62 -18.8709 2.00000 63 -13.5237 2.00000 64 -13.5236 2.00000 65 -12.9834 2.00000 66 -12.9828 2.00000 67 -12.9045 2.00000 68 -12.9041 2.00000 69 -12.8488 2.00000 70 -12.8483 2.00000 71 -11.7126 2.00000 72 -11.7122 2.00000 73 -11.7111 2.00000 74 -11.7104 2.00000 75 -11.6849 2.00000 76 -11.6848 2.00000 77 -11.3784 2.00000 78 -11.3782 2.00000 79 -11.3542 2.00000 80 -11.3541 2.00000 81 -11.3441 2.00000 82 -11.3439 2.00000 83 -11.3346 2.00000 84 -11.3340 2.00000 85 -11.3051 2.00000 86 -11.3051 2.00000 87 -11.2770 2.00000 88 -11.2769 2.00000 89 -11.2517 2.00000 90 -11.2513 2.00000 91 -11.2491 2.00000 92 -11.2488 2.00000 93 -11.2370 2.00000 94 -11.2370 2.00000 95 -9.5912 2.00000 96 -9.4638 2.00000 97 -9.3826 2.00000 98 -9.2661 2.00000 99 -9.1724 2.00000 100 -9.0492 2.00000 101 -8.9583 2.00000 102 -8.8449 2.00000 103 -8.1446 2.00000 104 -8.0175 2.00000 105 -7.9788 2.00000 106 -7.8587 2.00000 107 -7.8388 2.00000 108 -7.8218 2.00000 109 -7.7681 2.00000 110 -7.7677 2.00000 111 -7.6964 2.00000 112 -7.6930 2.00000 113 -7.6098 2.00000 114 -7.5959 2.00000 115 -7.5734 2.00000 116 -7.5640 2.00000 117 -7.5290 2.00000 118 -7.5243 2.00000 119 -7.4562 2.00000 120 -7.4470 2.00000 121 -7.3804 2.00000 122 -7.3231 2.00000 123 -7.2798 2.00000 124 -7.2215 2.00000 125 -7.1486 2.00000 126 -7.1280 2.00000 127 -7.1004 2.00000 128 -7.0849 2.00000 129 -6.8582 2.00000 130 -6.8448 2.00000 131 -6.8114 2.00000 132 -6.7727 2.00000 133 -6.7376 2.00000 134 -6.6844 2.00000 135 -6.6799 2.00000 136 -6.6389 2.00000 137 -6.5626 2.00000 138 -6.5211 2.00000 139 -6.4943 2.00000 140 -6.3856 2.00000 141 -6.3745 2.00000 142 -6.3621 2.00000 143 -6.2377 2.00000 144 -6.2355 2.00000 145 -6.0886 2.00000 146 -6.0706 2.00000 147 -5.8827 2.00000 148 -5.8593 2.00000 149 -5.4841 2.00000 150 -5.4670 2.00000 151 -5.3433 2.00000 152 -5.2993 2.00000 153 -5.0694 2.00000 154 -5.0532 2.00000 155 -5.0295 2.00000 156 -4.9826 2.00000 157 -4.9054 2.00000 158 -4.8701 2.00000 159 -4.7312 2.00000 160 -4.7273 2.00000 161 -4.6423 2.00000 162 -4.6239 2.00000 163 -4.5745 2.00000 164 -4.5596 2.00000 165 -4.4762 2.00000 166 -4.4684 2.00000 167 -4.2987 2.00000 168 -4.2734 2.00000 169 -3.9512 2.00000 170 -3.8688 2.00000 171 -3.8107 2.00000 172 -3.7951 2.00000 173 -3.7546 2.00000 174 -3.7276 2.00000 175 -3.6761 2.00000 176 -3.6578 2.00000 177 -3.5809 2.00000 178 -3.5737 2.00000 179 -3.5443 2.00000 180 -3.5128 2.00000 181 -3.3958 2.00000 182 -3.3945 2.00000 183 -3.3712 2.00000 184 -3.3625 2.00000 185 -3.3164 2.00000 186 -3.3158 2.00000 187 -3.2996 2.00000 188 -3.2892 2.00000 189 -3.2517 2.00000 190 -3.2356 2.00000 191 -3.1900 2.00000 192 -3.1155 2.00000 193 -3.1086 2.00000 194 -3.0808 2.00000 195 -3.0554 2.00000 196 -3.0206 2.00000 197 -3.0119 2.00000 198 -2.9630 2.00000 199 -2.9274 2.00000 200 -2.8671 2.00000 201 -2.8396 2.00000 202 -2.8275 2.00000 203 -2.7220 2.00000 204 -2.7212 2.00000 205 -2.7033 2.00000 206 -2.6891 2.00000 207 -2.6739 2.00000 208 -2.6585 2.00000 209 -2.5505 2.00000 210 -2.5168 2.00000 211 -2.4278 2.00000 212 -2.4254 2.00000 213 -2.3778 2.00000 214 -2.3750 2.00000 215 -2.3434 2.00000 216 -2.3328 2.00000 217 -2.3293 2.00000 218 -2.2826 2.00000 219 -2.2365 2.00000 220 -2.1352 2.00000 221 -2.0840 2.00000 222 -2.0685 2.00000 223 -2.0522 2.00000 224 -1.9340 2.00000 225 -1.9285 2.00000 226 -1.9040 2.00000 227 -1.8957 2.00000 228 -1.8834 2.00000 229 -1.6850 2.00000 230 -1.6816 2.00000 231 -1.6687 2.00000 232 -1.6533 2.00000 233 -1.6468 2.00000 234 -1.5978 2.00000 235 -1.5515 2.00000 236 -1.5487 2.00000 237 -1.4434 2.00000 238 -1.4291 2.00000 239 -1.4057 2.00000 240 -1.3474 2.00000 241 -1.3465 2.00000 242 -1.3211 2.00000 243 -1.2952 2.00000 244 -1.2894 2.00000 245 -1.2611 2.00000 246 -1.2379 2.00000 247 -1.2258 2.00000 248 -1.2243 2.00000 249 -1.1873 2.00000 250 -1.1569 2.00000 251 -1.1483 2.00000 252 -1.1165 2.00000 253 -1.1121 2.00000 254 -1.1045 2.00000 255 -1.0693 2.00000 256 -1.0677 2.00000 257 -1.0605 2.00000 258 -1.0211 2.00000 259 -1.0107 2.00000 260 -0.9986 2.00000 261 -0.9933 2.00000 262 -0.9754 2.00000 263 -0.9683 2.00000 264 -0.9658 2.00000 265 -0.9432 2.00000 266 -0.9281 2.00000 267 -0.9197 2.00000 268 -0.9030 2.00000 269 -0.8810 2.00000 270 -0.8590 2.00000 271 -0.8399 2.00000 272 -0.8082 2.00000 273 -0.8051 2.00000 274 -0.7664 2.00000 275 -0.7133 2.00000 276 -0.7071 2.00000 277 -0.6959 2.00000 278 -0.6450 2.00000 279 -0.5073 2.00000 280 -0.4963 2.00000 281 4.8094 0.00000 282 4.9827 0.00000 283 5.8950 0.00000 284 5.9670 0.00000 285 6.2301 0.00000 286 6.4091 0.00000 287 6.4451 0.00000 288 6.5539 0.00000 289 6.6909 0.00000 290 6.8042 0.00000 291 6.9254 0.00000 292 7.0162 0.00000 293 7.0684 0.00000 294 7.0881 0.00000 295 7.1009 0.00000 296 7.2248 0.00000 297 7.2313 0.00000 298 7.3397 0.00000 299 7.3501 0.00000 300 7.3642 0.00000 301 7.4298 0.00000 302 7.4471 0.00000 303 7.5441 0.00000 304 7.6003 0.00000 305 7.6128 0.00000 306 7.6443 0.00000 307 7.6866 0.00000 308 7.6968 0.00000 309 7.7146 0.00000 310 7.7689 0.00000 311 7.7863 0.00000 312 7.8111 0.00000 313 7.8371 0.00000 314 7.8629 0.00000 315 7.8889 0.00000 316 7.9403 0.00000 317 7.9630 0.00000 318 8.0160 0.00000 319 8.0399 0.00000 320 8.0648 0.00000 321 8.1045 0.00000 322 8.1463 0.00000 323 8.1600 0.00000 324 8.2034 0.00000 325 8.2663 0.00000 326 8.2749 0.00000 327 8.2963 0.00000 328 8.3117 0.00000 329 8.3633 0.00000 330 8.3748 0.00000 331 8.3911 0.00000 332 8.4451 0.00000 333 8.4782 0.00000 334 8.5150 0.00000 335 8.5555 0.00000 336 8.6058 0.00000 337 8.6085 0.00000 338 8.6509 0.00000 339 8.6733 0.00000 340 8.7393 0.00000 341 8.7546 0.00000 342 8.7569 0.00000 343 8.7812 0.00000 344 8.8035 0.00000 345 8.8218 0.00000 346 8.8563 0.00000 347 8.9333 0.00000 348 8.9662 0.00000 349 8.9749 0.00000 350 9.0023 0.00000 351 9.0150 0.00000 352 9.0616 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2105 2.00000 2 -28.2105 2.00000 3 -27.8460 2.00000 4 -27.8459 2.00000 5 -27.7640 2.00000 6 -27.7640 2.00000 7 -27.7577 2.00000 8 -27.7576 2.00000 9 -23.5621 2.00000 10 -23.5564 2.00000 11 -23.4995 2.00000 12 -23.4935 2.00000 13 -23.2471 2.00000 14 -23.2396 2.00000 15 -23.1852 2.00000 16 -23.1824 2.00000 17 -20.1096 2.00000 18 -20.0785 2.00000 19 -20.0538 2.00000 20 -20.0231 2.00000 21 -19.9215 2.00000 22 -19.9036 2.00000 23 -19.8823 2.00000 24 -19.8806 2.00000 25 -19.8501 2.00000 26 -19.8263 2.00000 27 -19.7842 2.00000 28 -19.7804 2.00000 29 -19.7032 2.00000 30 -19.7006 2.00000 31 -19.6813 2.00000 32 -19.6597 2.00000 33 -19.6538 2.00000 34 -19.6455 2.00000 35 -19.6405 2.00000 36 -19.6226 2.00000 37 -19.4096 2.00000 38 -19.3813 2.00000 39 -19.3693 2.00000 40 -19.3597 2.00000 41 -19.3370 2.00000 42 -19.3175 2.00000 43 -19.3003 2.00000 44 -19.2923 2.00000 45 -19.2849 2.00000 46 -19.2734 2.00000 47 -19.2390 2.00000 48 -19.2056 2.00000 49 -19.1807 2.00000 50 -19.1661 2.00000 51 -19.0961 2.00000 52 -19.0737 2.00000 53 -19.0685 2.00000 54 -19.0572 2.00000 55 -19.0142 2.00000 56 -19.0128 2.00000 57 -19.0111 2.00000 58 -18.9924 2.00000 59 -18.9505 2.00000 60 -18.9306 2.00000 61 -18.8938 2.00000 62 -18.8711 2.00000 63 -13.5243 2.00000 64 -13.5230 2.00000 65 -12.9852 2.00000 66 -12.9810 2.00000 67 -12.9049 2.00000 68 -12.9034 2.00000 69 -12.8504 2.00000 70 -12.8468 2.00000 71 -11.7128 2.00000 72 -11.7120 2.00000 73 -11.7111 2.00000 74 -11.7106 2.00000 75 -11.6850 2.00000 76 -11.6847 2.00000 77 -11.3804 2.00000 78 -11.3754 2.00000 79 -11.3534 2.00000 80 -11.3528 2.00000 81 -11.3483 2.00000 82 -11.3454 2.00000 83 -11.3333 2.00000 84 -11.3323 2.00000 85 -11.3060 2.00000 86 -11.3053 2.00000 87 -11.2793 2.00000 88 -11.2747 2.00000 89 -11.2533 2.00000 90 -11.2502 2.00000 91 -11.2496 2.00000 92 -11.2472 2.00000 93 -11.2383 2.00000 94 -11.2361 2.00000 95 -9.6024 2.00000 96 -9.4286 2.00000 97 -9.3886 2.00000 98 -9.2466 2.00000 99 -9.2091 2.00000 100 -9.0322 2.00000 101 -9.0214 2.00000 102 -8.7938 2.00000 103 -8.1463 2.00000 104 -8.0231 2.00000 105 -7.9655 2.00000 106 -7.8726 2.00000 107 -7.8532 2.00000 108 -7.8194 2.00000 109 -7.7724 2.00000 110 -7.7531 2.00000 111 -7.7441 2.00000 112 -7.6142 2.00000 113 -7.6079 2.00000 114 -7.6050 2.00000 115 -7.5881 2.00000 116 -7.5713 2.00000 117 -7.5222 2.00000 118 -7.5046 2.00000 119 -7.4588 2.00000 120 -7.4328 2.00000 121 -7.3765 2.00000 122 -7.3510 2.00000 123 -7.3248 2.00000 124 -7.2270 2.00000 125 -7.1251 2.00000 126 -7.1122 2.00000 127 -7.1021 2.00000 128 -7.0299 2.00000 129 -6.9519 2.00000 130 -6.8825 2.00000 131 -6.7505 2.00000 132 -6.7446 2.00000 133 -6.7383 2.00000 134 -6.6904 2.00000 135 -6.6601 2.00000 136 -6.6528 2.00000 137 -6.5722 2.00000 138 -6.5265 2.00000 139 -6.5012 2.00000 140 -6.3798 2.00000 141 -6.3734 2.00000 142 -6.3550 2.00000 143 -6.2465 2.00000 144 -6.2300 2.00000 145 -6.0978 2.00000 146 -6.0593 2.00000 147 -5.8748 2.00000 148 -5.8680 2.00000 149 -5.5156 2.00000 150 -5.4166 2.00000 151 -5.3644 2.00000 152 -5.2962 2.00000 153 -5.0890 2.00000 154 -5.0625 2.00000 155 -4.9891 2.00000 156 -4.9868 2.00000 157 -4.9273 2.00000 158 -4.8243 2.00000 159 -4.7738 2.00000 160 -4.7186 2.00000 161 -4.6421 2.00000 162 -4.6200 2.00000 163 -4.6069 2.00000 164 -4.5137 2.00000 165 -4.4882 2.00000 166 -4.4763 2.00000 167 -4.3030 2.00000 168 -4.2706 2.00000 169 -3.9661 2.00000 170 -3.8454 2.00000 171 -3.8328 2.00000 172 -3.7906 2.00000 173 -3.7535 2.00000 174 -3.7471 2.00000 175 -3.6508 2.00000 176 -3.6280 2.00000 177 -3.6124 2.00000 178 -3.5573 2.00000 179 -3.5360 2.00000 180 -3.5292 2.00000 181 -3.4274 2.00000 182 -3.3962 2.00000 183 -3.3675 2.00000 184 -3.3618 2.00000 185 -3.3279 2.00000 186 -3.3077 2.00000 187 -3.2911 2.00000 188 -3.2811 2.00000 189 -3.2429 2.00000 190 -3.2281 2.00000 191 -3.1923 2.00000 192 -3.1466 2.00000 193 -3.1191 2.00000 194 -3.0687 2.00000 195 -3.0444 2.00000 196 -3.0106 2.00000 197 -2.9911 2.00000 198 -2.9495 2.00000 199 -2.9317 2.00000 200 -2.8627 2.00000 201 -2.8548 2.00000 202 -2.8020 2.00000 203 -2.7320 2.00000 204 -2.7226 2.00000 205 -2.7193 2.00000 206 -2.6897 2.00000 207 -2.6805 2.00000 208 -2.6432 2.00000 209 -2.5620 2.00000 210 -2.5105 2.00000 211 -2.4518 2.00000 212 -2.4136 2.00000 213 -2.3727 2.00000 214 -2.3619 2.00000 215 -2.3480 2.00000 216 -2.3467 2.00000 217 -2.3322 2.00000 218 -2.2315 2.00000 219 -2.2225 2.00000 220 -2.1721 2.00000 221 -2.0788 2.00000 222 -2.0648 2.00000 223 -2.0619 2.00000 224 -1.9417 2.00000 225 -1.9345 2.00000 226 -1.9197 2.00000 227 -1.8989 2.00000 228 -1.8750 2.00000 229 -1.6854 2.00000 230 -1.6721 2.00000 231 -1.6707 2.00000 232 -1.6577 2.00000 233 -1.6462 2.00000 234 -1.5969 2.00000 235 -1.5467 2.00000 236 -1.5453 2.00000 237 -1.4459 2.00000 238 -1.4240 2.00000 239 -1.4116 2.00000 240 -1.3753 2.00000 241 -1.3516 2.00000 242 -1.3066 2.00000 243 -1.2986 2.00000 244 -1.2983 2.00000 245 -1.2633 2.00000 246 -1.2449 2.00000 247 -1.2039 2.00000 248 -1.2004 2.00000 249 -1.1986 2.00000 250 -1.1596 2.00000 251 -1.1500 2.00000 252 -1.1225 2.00000 253 -1.1143 2.00000 254 -1.0974 2.00000 255 -1.0715 2.00000 256 -1.0454 2.00000 257 -1.0447 2.00000 258 -1.0355 2.00000 259 -1.0166 2.00000 260 -1.0144 2.00000 261 -1.0102 2.00000 262 -0.9968 2.00000 263 -0.9565 2.00000 264 -0.9523 2.00000 265 -0.9408 2.00000 266 -0.9248 2.00000 267 -0.9241 2.00000 268 -0.8853 2.00000 269 -0.8657 2.00000 270 -0.8491 2.00000 271 -0.8485 2.00000 272 -0.8296 2.00000 273 -0.8078 2.00000 274 -0.7667 2.00000 275 -0.7178 2.00000 276 -0.7055 2.00000 277 -0.6949 2.00000 278 -0.6526 2.00000 279 -0.5043 2.00000 280 -0.4891 2.00000 281 4.9948 0.00000 282 5.1799 0.00000 283 5.2581 0.00000 284 5.7756 0.00000 285 6.3480 0.00000 286 6.4317 0.00000 287 6.6498 0.00000 288 6.7091 0.00000 289 6.7793 0.00000 290 6.8819 0.00000 291 6.9058 0.00000 292 6.9420 0.00000 293 7.0617 0.00000 294 7.1646 0.00000 295 7.1759 0.00000 296 7.1866 0.00000 297 7.2182 0.00000 298 7.2809 0.00000 299 7.2944 0.00000 300 7.3469 0.00000 301 7.4122 0.00000 302 7.5307 0.00000 303 7.5664 0.00000 304 7.5865 0.00000 305 7.6413 0.00000 306 7.6720 0.00000 307 7.6737 0.00000 308 7.7136 0.00000 309 7.7235 0.00000 310 7.7325 0.00000 311 7.8112 0.00000 312 7.8200 0.00000 313 7.8254 0.00000 314 7.8682 0.00000 315 7.8762 0.00000 316 7.9115 0.00000 317 7.9507 0.00000 318 7.9524 0.00000 319 7.9675 0.00000 320 8.0604 0.00000 321 8.0656 0.00000 322 8.0976 0.00000 323 8.1979 0.00000 324 8.2447 0.00000 325 8.2536 0.00000 326 8.2633 0.00000 327 8.2922 0.00000 328 8.3026 0.00000 329 8.4068 0.00000 330 8.4316 0.00000 331 8.4399 0.00000 332 8.4957 0.00000 333 8.5265 0.00000 334 8.5273 0.00000 335 8.5438 0.00000 336 8.5522 0.00000 337 8.6010 0.00000 338 8.6013 0.00000 339 8.6572 0.00000 340 8.6606 0.00000 341 8.7032 0.00000 342 8.7123 0.00000 343 8.7411 0.00000 344 8.8383 0.00000 345 8.8461 0.00000 346 8.8545 0.00000 347 8.8637 0.00000 348 8.8865 0.00000 349 8.9317 0.00000 350 9.0169 0.00000 351 9.0222 0.00000 352 9.0296 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2105 2.00000 2 -28.2105 2.00000 3 -27.8460 2.00000 4 -27.8459 2.00000 5 -27.7640 2.00000 6 -27.7640 2.00000 7 -27.7577 2.00000 8 -27.7576 2.00000 9 -23.5634 2.00000 10 -23.5547 2.00000 11 -23.4978 2.00000 12 -23.4950 2.00000 13 -23.2465 2.00000 14 -23.2409 2.00000 15 -23.1862 2.00000 16 -23.1817 2.00000 17 -20.1155 2.00000 18 -20.0740 2.00000 19 -20.0669 2.00000 20 -20.0100 2.00000 21 -19.9211 2.00000 22 -19.9090 2.00000 23 -19.8781 2.00000 24 -19.8768 2.00000 25 -19.8418 2.00000 26 -19.8341 2.00000 27 -19.7822 2.00000 28 -19.7788 2.00000 29 -19.7035 2.00000 30 -19.7002 2.00000 31 -19.6803 2.00000 32 -19.6728 2.00000 33 -19.6580 2.00000 34 -19.6451 2.00000 35 -19.6390 2.00000 36 -19.6125 2.00000 37 -19.4105 2.00000 38 -19.3757 2.00000 39 -19.3705 2.00000 40 -19.3562 2.00000 41 -19.3272 2.00000 42 -19.3267 2.00000 43 -19.2991 2.00000 44 -19.2957 2.00000 45 -19.2842 2.00000 46 -19.2709 2.00000 47 -19.2264 2.00000 48 -19.2143 2.00000 49 -19.1962 2.00000 50 -19.1582 2.00000 51 -19.0946 2.00000 52 -19.0764 2.00000 53 -19.0702 2.00000 54 -19.0576 2.00000 55 -19.0143 2.00000 56 -19.0139 2.00000 57 -19.0133 2.00000 58 -18.9938 2.00000 59 -18.9498 2.00000 60 -18.9302 2.00000 61 -18.8937 2.00000 62 -18.8710 2.00000 63 -13.5264 2.00000 64 -13.5259 2.00000 65 -12.9872 2.00000 66 -12.9823 2.00000 67 -12.8971 2.00000 68 -12.8963 2.00000 69 -12.8506 2.00000 70 -12.8462 2.00000 71 -11.7133 2.00000 72 -11.7127 2.00000 73 -11.7118 2.00000 74 -11.7102 2.00000 75 -11.6872 2.00000 76 -11.6867 2.00000 77 -11.3811 2.00000 78 -11.3756 2.00000 79 -11.3538 2.00000 80 -11.3531 2.00000 81 -11.3482 2.00000 82 -11.3459 2.00000 83 -11.3335 2.00000 84 -11.3335 2.00000 85 -11.3063 2.00000 86 -11.3044 2.00000 87 -11.2794 2.00000 88 -11.2748 2.00000 89 -11.2521 2.00000 90 -11.2506 2.00000 91 -11.2502 2.00000 92 -11.2477 2.00000 93 -11.2386 2.00000 94 -11.2359 2.00000 95 -9.5589 2.00000 96 -9.3744 2.00000 97 -9.3522 2.00000 98 -9.2710 2.00000 99 -9.1813 2.00000 100 -9.0710 2.00000 101 -9.0563 2.00000 102 -8.8980 2.00000 103 -8.1128 2.00000 104 -8.0750 2.00000 105 -8.0215 2.00000 106 -7.8547 2.00000 107 -7.8437 2.00000 108 -7.8271 2.00000 109 -7.7783 2.00000 110 -7.7450 2.00000 111 -7.7218 2.00000 112 -7.6483 2.00000 113 -7.6406 2.00000 114 -7.5969 2.00000 115 -7.5836 2.00000 116 -7.5502 2.00000 117 -7.5394 2.00000 118 -7.4895 2.00000 119 -7.4422 2.00000 120 -7.4351 2.00000 121 -7.4147 2.00000 122 -7.3152 2.00000 123 -7.2901 2.00000 124 -7.2225 2.00000 125 -7.1925 2.00000 126 -7.0988 2.00000 127 -7.0313 2.00000 128 -7.0132 2.00000 129 -6.8659 2.00000 130 -6.8553 2.00000 131 -6.8175 2.00000 132 -6.7732 2.00000 133 -6.7110 2.00000 134 -6.7014 2.00000 135 -6.6793 2.00000 136 -6.6463 2.00000 137 -6.5319 2.00000 138 -6.4929 2.00000 139 -6.4584 2.00000 140 -6.4272 2.00000 141 -6.4123 2.00000 142 -6.3029 2.00000 143 -6.2948 2.00000 144 -6.2697 2.00000 145 -6.0855 2.00000 146 -6.0722 2.00000 147 -5.8861 2.00000 148 -5.8473 2.00000 149 -5.5022 2.00000 150 -5.4350 2.00000 151 -5.3034 2.00000 152 -5.2833 2.00000 153 -5.1220 2.00000 154 -5.0469 2.00000 155 -5.0036 2.00000 156 -4.9846 2.00000 157 -4.9606 2.00000 158 -4.8089 2.00000 159 -4.7343 2.00000 160 -4.7115 2.00000 161 -4.6885 2.00000 162 -4.6592 2.00000 163 -4.6059 2.00000 164 -4.5078 2.00000 165 -4.4558 2.00000 166 -4.4201 2.00000 167 -4.3805 2.00000 168 -4.3522 2.00000 169 -3.9248 2.00000 170 -3.9126 2.00000 171 -3.8671 2.00000 172 -3.7644 2.00000 173 -3.7287 2.00000 174 -3.7055 2.00000 175 -3.6266 2.00000 176 -3.6032 2.00000 177 -3.5378 2.00000 178 -3.4730 2.00000 179 -3.4683 2.00000 180 -3.4512 2.00000 181 -3.4405 2.00000 182 -3.3806 2.00000 183 -3.3442 2.00000 184 -3.3415 2.00000 185 -3.3144 2.00000 186 -3.3133 2.00000 187 -3.2806 2.00000 188 -3.2642 2.00000 189 -3.2574 2.00000 190 -3.2212 2.00000 191 -3.2037 2.00000 192 -3.1795 2.00000 193 -3.1548 2.00000 194 -3.0963 2.00000 195 -3.0821 2.00000 196 -3.0458 2.00000 197 -3.0163 2.00000 198 -3.0070 2.00000 199 -2.9429 2.00000 200 -2.9145 2.00000 201 -2.8745 2.00000 202 -2.7977 2.00000 203 -2.7800 2.00000 204 -2.7688 2.00000 205 -2.7544 2.00000 206 -2.7477 2.00000 207 -2.6806 2.00000 208 -2.6660 2.00000 209 -2.5367 2.00000 210 -2.5226 2.00000 211 -2.4470 2.00000 212 -2.4087 2.00000 213 -2.3831 2.00000 214 -2.3764 2.00000 215 -2.3404 2.00000 216 -2.3313 2.00000 217 -2.2885 2.00000 218 -2.1692 2.00000 219 -2.1636 2.00000 220 -2.1410 2.00000 221 -2.0811 2.00000 222 -2.0761 2.00000 223 -2.0147 2.00000 224 -1.9341 2.00000 225 -1.9131 2.00000 226 -1.9096 2.00000 227 -1.9095 2.00000 228 -1.9014 2.00000 229 -1.6698 2.00000 230 -1.6568 2.00000 231 -1.6541 2.00000 232 -1.6524 2.00000 233 -1.6395 2.00000 234 -1.6253 2.00000 235 -1.5708 2.00000 236 -1.5595 2.00000 237 -1.4535 2.00000 238 -1.4370 2.00000 239 -1.4072 2.00000 240 -1.3529 2.00000 241 -1.3323 2.00000 242 -1.3067 2.00000 243 -1.3065 2.00000 244 -1.2903 2.00000 245 -1.2658 2.00000 246 -1.2431 2.00000 247 -1.2093 2.00000 248 -1.2020 2.00000 249 -1.1859 2.00000 250 -1.1539 2.00000 251 -1.1446 2.00000 252 -1.1142 2.00000 253 -1.1021 2.00000 254 -1.0905 2.00000 255 -1.0790 2.00000 256 -1.0653 2.00000 257 -1.0499 2.00000 258 -1.0429 2.00000 259 -1.0427 2.00000 260 -1.0042 2.00000 261 -1.0032 2.00000 262 -1.0010 2.00000 263 -0.9719 2.00000 264 -0.9684 2.00000 265 -0.9648 2.00000 266 -0.9551 2.00000 267 -0.9069 2.00000 268 -0.9012 2.00000 269 -0.8967 2.00000 270 -0.8578 2.00000 271 -0.8447 2.00000 272 -0.8076 2.00000 273 -0.8006 2.00000 274 -0.8004 2.00000 275 -0.7250 2.00000 276 -0.7057 2.00000 277 -0.6961 2.00000 278 -0.6884 2.00000 279 -0.5021 2.00000 280 -0.4803 2.00000 281 5.0247 0.00000 282 5.2578 0.00000 283 6.0027 0.00000 284 6.0222 0.00000 285 6.1204 0.00000 286 6.2378 0.00000 287 6.3671 0.00000 288 6.5778 0.00000 289 6.5811 0.00000 290 6.6483 0.00000 291 6.8446 0.00000 292 6.8578 0.00000 293 6.9035 0.00000 294 6.9700 0.00000 295 7.1003 0.00000 296 7.1332 0.00000 297 7.1760 0.00000 298 7.2150 0.00000 299 7.2340 0.00000 300 7.3892 0.00000 301 7.4183 0.00000 302 7.4734 0.00000 303 7.5162 0.00000 304 7.5741 0.00000 305 7.6224 0.00000 306 7.6343 0.00000 307 7.6819 0.00000 308 7.6998 0.00000 309 7.7732 0.00000 310 7.8470 0.00000 311 7.8536 0.00000 312 7.8691 0.00000 313 7.8885 0.00000 314 7.8904 0.00000 315 7.9129 0.00000 316 7.9685 0.00000 317 8.0286 0.00000 318 8.0742 0.00000 319 8.0809 0.00000 320 8.1139 0.00000 321 8.1606 0.00000 322 8.1963 0.00000 323 8.2175 0.00000 324 8.2195 0.00000 325 8.3127 0.00000 326 8.3294 0.00000 327 8.3361 0.00000 328 8.3885 0.00000 329 8.3898 0.00000 330 8.3978 0.00000 331 8.4032 0.00000 332 8.5248 0.00000 333 8.5567 0.00000 334 8.5656 0.00000 335 8.5950 0.00000 336 8.6254 0.00000 337 8.6320 0.00000 338 8.6874 0.00000 339 8.6897 0.00000 340 8.7131 0.00000 341 8.7149 0.00000 342 8.7615 0.00000 343 8.7689 0.00000 344 8.7892 0.00000 345 8.8853 0.00000 346 8.8962 0.00000 347 8.8976 0.00000 348 8.9222 0.00000 349 8.9501 0.00000 350 8.9507 0.00000 351 9.0397 0.00000 352 9.0401 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2105 2.00000 2 -28.2105 2.00000 3 -27.8459 2.00000 4 -27.8459 2.00000 5 -27.7640 2.00000 6 -27.7640 2.00000 7 -27.7577 2.00000 8 -27.7577 2.00000 9 -23.5626 2.00000 10 -23.5554 2.00000 11 -23.4986 2.00000 12 -23.4942 2.00000 13 -23.2469 2.00000 14 -23.2404 2.00000 15 -23.1858 2.00000 16 -23.1821 2.00000 17 -20.1154 2.00000 18 -20.0739 2.00000 19 -20.0671 2.00000 20 -20.0103 2.00000 21 -19.9191 2.00000 22 -19.9079 2.00000 23 -19.8796 2.00000 24 -19.8792 2.00000 25 -19.8396 2.00000 26 -19.8341 2.00000 27 -19.7816 2.00000 28 -19.7809 2.00000 29 -19.7021 2.00000 30 -19.7020 2.00000 31 -19.6831 2.00000 32 -19.6699 2.00000 33 -19.6566 2.00000 34 -19.6435 2.00000 35 -19.6420 2.00000 36 -19.6118 2.00000 37 -19.4075 2.00000 38 -19.3786 2.00000 39 -19.3705 2.00000 40 -19.3573 2.00000 41 -19.3317 2.00000 42 -19.3221 2.00000 43 -19.2982 2.00000 44 -19.2969 2.00000 45 -19.2836 2.00000 46 -19.2703 2.00000 47 -19.2326 2.00000 48 -19.2095 2.00000 49 -19.1891 2.00000 50 -19.1637 2.00000 51 -19.0955 2.00000 52 -19.0761 2.00000 53 -19.0706 2.00000 54 -19.0568 2.00000 55 -19.0154 2.00000 56 -19.0136 2.00000 57 -19.0131 2.00000 58 -18.9931 2.00000 59 -18.9498 2.00000 60 -18.9301 2.00000 61 -18.8937 2.00000 62 -18.8712 2.00000 63 -13.5263 2.00000 64 -13.5260 2.00000 65 -12.9850 2.00000 66 -12.9846 2.00000 67 -12.8969 2.00000 68 -12.8965 2.00000 69 -12.8483 2.00000 70 -12.8482 2.00000 71 -11.7134 2.00000 72 -11.7130 2.00000 73 -11.7112 2.00000 74 -11.7107 2.00000 75 -11.6870 2.00000 76 -11.6868 2.00000 77 -11.3789 2.00000 78 -11.3788 2.00000 79 -11.3545 2.00000 80 -11.3542 2.00000 81 -11.3445 2.00000 82 -11.3443 2.00000 83 -11.3356 2.00000 84 -11.3350 2.00000 85 -11.3051 2.00000 86 -11.3051 2.00000 87 -11.2771 2.00000 88 -11.2770 2.00000 89 -11.2513 2.00000 90 -11.2509 2.00000 91 -11.2496 2.00000 92 -11.2494 2.00000 93 -11.2371 2.00000 94 -11.2370 2.00000 95 -9.5588 2.00000 96 -9.3738 2.00000 97 -9.3511 2.00000 98 -9.2638 2.00000 99 -9.1835 2.00000 100 -9.0798 2.00000 101 -9.0586 2.00000 102 -8.8931 2.00000 103 -8.1126 2.00000 104 -8.0733 2.00000 105 -8.0234 2.00000 106 -7.8617 2.00000 107 -7.8520 2.00000 108 -7.8074 2.00000 109 -7.7769 2.00000 110 -7.7420 2.00000 111 -7.7088 2.00000 112 -7.6985 2.00000 113 -7.6559 2.00000 114 -7.5740 2.00000 115 -7.5582 2.00000 116 -7.5369 2.00000 117 -7.5306 2.00000 118 -7.5122 2.00000 119 -7.4447 2.00000 120 -7.4261 2.00000 121 -7.4041 2.00000 122 -7.3173 2.00000 123 -7.3025 2.00000 124 -7.2228 2.00000 125 -7.2068 2.00000 126 -7.0903 2.00000 127 -7.0284 2.00000 128 -7.0089 2.00000 129 -6.8803 2.00000 130 -6.8513 2.00000 131 -6.8168 2.00000 132 -6.7887 2.00000 133 -6.7053 2.00000 134 -6.6845 2.00000 135 -6.6806 2.00000 136 -6.6709 2.00000 137 -6.5177 2.00000 138 -6.4642 2.00000 139 -6.4557 2.00000 140 -6.4503 2.00000 141 -6.4089 2.00000 142 -6.2947 2.00000 143 -6.2914 2.00000 144 -6.2884 2.00000 145 -6.0840 2.00000 146 -6.0717 2.00000 147 -5.8761 2.00000 148 -5.8586 2.00000 149 -5.4793 2.00000 150 -5.4443 2.00000 151 -5.3091 2.00000 152 -5.3011 2.00000 153 -5.0847 2.00000 154 -5.0812 2.00000 155 -5.0189 2.00000 156 -4.9853 2.00000 157 -4.8894 2.00000 158 -4.8708 2.00000 159 -4.7127 2.00000 160 -4.6964 2.00000 161 -4.6928 2.00000 162 -4.6706 2.00000 163 -4.5683 2.00000 164 -4.5591 2.00000 165 -4.4550 2.00000 166 -4.4255 2.00000 167 -4.3860 2.00000 168 -4.3474 2.00000 169 -3.9287 2.00000 170 -3.9199 2.00000 171 -3.8572 2.00000 172 -3.7472 2.00000 173 -3.7281 2.00000 174 -3.7165 2.00000 175 -3.6345 2.00000 176 -3.5914 2.00000 177 -3.5196 2.00000 178 -3.4791 2.00000 179 -3.4713 2.00000 180 -3.4641 2.00000 181 -3.4564 2.00000 182 -3.3652 2.00000 183 -3.3529 2.00000 184 -3.3427 2.00000 185 -3.3231 2.00000 186 -3.2951 2.00000 187 -3.2930 2.00000 188 -3.2641 2.00000 189 -3.2395 2.00000 190 -3.2176 2.00000 191 -3.1992 2.00000 192 -3.1736 2.00000 193 -3.1684 2.00000 194 -3.0749 2.00000 195 -3.0674 2.00000 196 -3.0607 2.00000 197 -3.0052 2.00000 198 -2.9969 2.00000 199 -2.9233 2.00000 200 -2.9199 2.00000 201 -2.8687 2.00000 202 -2.8661 2.00000 203 -2.7851 2.00000 204 -2.7728 2.00000 205 -2.7527 2.00000 206 -2.7277 2.00000 207 -2.6852 2.00000 208 -2.6742 2.00000 209 -2.5305 2.00000 210 -2.5008 2.00000 211 -2.4448 2.00000 212 -2.4063 2.00000 213 -2.3853 2.00000 214 -2.3845 2.00000 215 -2.3371 2.00000 216 -2.3234 2.00000 217 -2.2948 2.00000 218 -2.1932 2.00000 219 -2.1764 2.00000 220 -2.1156 2.00000 221 -2.0820 2.00000 222 -2.0729 2.00000 223 -2.0208 2.00000 224 -1.9283 2.00000 225 -1.9282 2.00000 226 -1.9224 2.00000 227 -1.9145 2.00000 228 -1.8935 2.00000 229 -1.6772 2.00000 230 -1.6515 2.00000 231 -1.6472 2.00000 232 -1.6462 2.00000 233 -1.6403 2.00000 234 -1.6186 2.00000 235 -1.5767 2.00000 236 -1.5431 2.00000 237 -1.4639 2.00000 238 -1.4358 2.00000 239 -1.4072 2.00000 240 -1.3529 2.00000 241 -1.3336 2.00000 242 -1.3134 2.00000 243 -1.3017 2.00000 244 -1.2893 2.00000 245 -1.2571 2.00000 246 -1.2470 2.00000 247 -1.2351 2.00000 248 -1.1904 2.00000 249 -1.1775 2.00000 250 -1.1556 2.00000 251 -1.1368 2.00000 252 -1.1306 2.00000 253 -1.1167 2.00000 254 -1.1081 2.00000 255 -1.0949 2.00000 256 -1.0615 2.00000 257 -1.0462 2.00000 258 -1.0214 2.00000 259 -1.0094 2.00000 260 -1.0067 2.00000 261 -0.9842 2.00000 262 -0.9774 2.00000 263 -0.9704 2.00000 264 -0.9622 2.00000 265 -0.9582 2.00000 266 -0.9421 2.00000 267 -0.9409 2.00000 268 -0.9205 2.00000 269 -0.8826 2.00000 270 -0.8645 2.00000 271 -0.8383 2.00000 272 -0.8354 2.00000 273 -0.8022 2.00000 274 -0.7973 2.00000 275 -0.7540 2.00000 276 -0.7159 2.00000 277 -0.6984 2.00000 278 -0.6405 2.00000 279 -0.5036 2.00000 280 -0.4947 2.00000 281 5.1949 0.00000 282 5.5114 0.00000 283 5.5740 0.00000 284 5.6510 0.00000 285 6.1774 0.00000 286 6.2423 0.00000 287 6.4114 0.00000 288 6.5535 0.00000 289 6.5609 0.00000 290 6.7024 0.00000 291 6.8780 0.00000 292 6.9002 0.00000 293 6.9993 0.00000 294 7.1337 0.00000 295 7.1473 0.00000 296 7.1635 0.00000 297 7.2140 0.00000 298 7.2882 0.00000 299 7.3169 0.00000 300 7.3359 0.00000 301 7.4242 0.00000 302 7.4652 0.00000 303 7.4657 0.00000 304 7.6088 0.00000 305 7.6141 0.00000 306 7.6381 0.00000 307 7.6898 0.00000 308 7.7146 0.00000 309 7.7316 0.00000 310 7.7613 0.00000 311 7.8335 0.00000 312 7.8612 0.00000 313 7.8634 0.00000 314 7.9094 0.00000 315 7.9429 0.00000 316 7.9817 0.00000 317 7.9983 0.00000 318 8.0187 0.00000 319 8.0717 0.00000 320 8.0871 0.00000 321 8.1479 0.00000 322 8.2007 0.00000 323 8.2322 0.00000 324 8.2416 0.00000 325 8.2801 0.00000 326 8.2879 0.00000 327 8.3216 0.00000 328 8.3368 0.00000 329 8.3781 0.00000 330 8.4165 0.00000 331 8.4434 0.00000 332 8.4435 0.00000 333 8.4666 0.00000 334 8.5310 0.00000 335 8.5677 0.00000 336 8.6069 0.00000 337 8.6253 0.00000 338 8.6318 0.00000 339 8.6583 0.00000 340 8.7285 0.00000 341 8.7489 0.00000 342 8.7867 0.00000 343 8.8344 0.00000 344 8.8664 0.00000 345 8.8839 0.00000 346 8.9143 0.00000 347 8.9464 0.00000 348 8.9594 0.00000 349 8.9684 0.00000 350 9.0012 0.00000 351 9.0379 0.00000 352 9.0683 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2105 2.00000 2 -28.2105 2.00000 3 -27.8460 2.00000 4 -27.8459 2.00000 5 -27.7640 2.00000 6 -27.7640 2.00000 7 -27.7577 2.00000 8 -27.7576 2.00000 9 -23.5619 2.00000 10 -23.5562 2.00000 11 -23.4994 2.00000 12 -23.4934 2.00000 13 -23.2474 2.00000 14 -23.2400 2.00000 15 -23.1853 2.00000 16 -23.1826 2.00000 17 -20.1157 2.00000 18 -20.0741 2.00000 19 -20.0666 2.00000 20 -20.0096 2.00000 21 -19.9175 2.00000 22 -19.9088 2.00000 23 -19.8839 2.00000 24 -19.8778 2.00000 25 -19.8367 2.00000 26 -19.8343 2.00000 27 -19.7828 2.00000 28 -19.7810 2.00000 29 -19.7035 2.00000 30 -19.7007 2.00000 31 -19.6848 2.00000 32 -19.6671 2.00000 33 -19.6562 2.00000 34 -19.6453 2.00000 35 -19.6424 2.00000 36 -19.6109 2.00000 37 -19.4042 2.00000 38 -19.3809 2.00000 39 -19.3706 2.00000 40 -19.3585 2.00000 41 -19.3370 2.00000 42 -19.3176 2.00000 43 -19.3006 2.00000 44 -19.2940 2.00000 45 -19.2834 2.00000 46 -19.2697 2.00000 47 -19.2385 2.00000 48 -19.2018 2.00000 49 -19.1863 2.00000 50 -19.1675 2.00000 51 -19.0958 2.00000 52 -19.0763 2.00000 53 -19.0711 2.00000 54 -19.0570 2.00000 55 -19.0162 2.00000 56 -19.0143 2.00000 57 -19.0120 2.00000 58 -18.9924 2.00000 59 -18.9498 2.00000 60 -18.9300 2.00000 61 -18.8937 2.00000 62 -18.8714 2.00000 63 -13.5266 2.00000 64 -13.5257 2.00000 65 -12.9869 2.00000 66 -12.9827 2.00000 67 -12.8975 2.00000 68 -12.8956 2.00000 69 -12.8506 2.00000 70 -12.8460 2.00000 71 -11.7133 2.00000 72 -11.7130 2.00000 73 -11.7125 2.00000 74 -11.7096 2.00000 75 -11.6871 2.00000 76 -11.6868 2.00000 77 -11.3810 2.00000 78 -11.3759 2.00000 79 -11.3535 2.00000 80 -11.3535 2.00000 81 -11.3489 2.00000 82 -11.3454 2.00000 83 -11.3345 2.00000 84 -11.3329 2.00000 85 -11.3059 2.00000 86 -11.3052 2.00000 87 -11.2796 2.00000 88 -11.2745 2.00000 89 -11.2524 2.00000 90 -11.2513 2.00000 91 -11.2498 2.00000 92 -11.2474 2.00000 93 -11.2386 2.00000 94 -11.2357 2.00000 95 -9.5586 2.00000 96 -9.3729 2.00000 97 -9.3496 2.00000 98 -9.2562 2.00000 99 -9.1880 2.00000 100 -9.0827 2.00000 101 -9.0658 2.00000 102 -8.8882 2.00000 103 -8.1138 2.00000 104 -8.0721 2.00000 105 -8.0237 2.00000 106 -7.8744 2.00000 107 -7.8379 2.00000 108 -7.8128 2.00000 109 -7.7748 2.00000 110 -7.7453 2.00000 111 -7.7346 2.00000 112 -7.6591 2.00000 113 -7.6436 2.00000 114 -7.5942 2.00000 115 -7.5755 2.00000 116 -7.5369 2.00000 117 -7.5308 2.00000 118 -7.4747 2.00000 119 -7.4418 2.00000 120 -7.4350 2.00000 121 -7.4025 2.00000 122 -7.3268 2.00000 123 -7.3105 2.00000 124 -7.2418 2.00000 125 -7.1898 2.00000 126 -7.0810 2.00000 127 -7.0261 2.00000 128 -6.9979 2.00000 129 -6.8887 2.00000 130 -6.8739 2.00000 131 -6.8094 2.00000 132 -6.7485 2.00000 133 -6.7457 2.00000 134 -6.7412 2.00000 135 -6.6613 2.00000 136 -6.6404 2.00000 137 -6.4982 2.00000 138 -6.4623 2.00000 139 -6.4571 2.00000 140 -6.4537 2.00000 141 -6.4076 2.00000 142 -6.3157 2.00000 143 -6.2938 2.00000 144 -6.2696 2.00000 145 -6.0976 2.00000 146 -6.0545 2.00000 147 -5.8717 2.00000 148 -5.8688 2.00000 149 -5.4956 2.00000 150 -5.3875 2.00000 151 -5.3449 2.00000 152 -5.2978 2.00000 153 -5.1047 2.00000 154 -5.0705 2.00000 155 -5.0216 2.00000 156 -4.9770 2.00000 157 -4.9465 2.00000 158 -4.8042 2.00000 159 -4.7158 2.00000 160 -4.6888 2.00000 161 -4.6865 2.00000 162 -4.6803 2.00000 163 -4.6100 2.00000 164 -4.5401 2.00000 165 -4.4484 2.00000 166 -4.4330 2.00000 167 -4.3833 2.00000 168 -4.3522 2.00000 169 -3.9289 2.00000 170 -3.9121 2.00000 171 -3.8722 2.00000 172 -3.7498 2.00000 173 -3.7410 2.00000 174 -3.6897 2.00000 175 -3.6189 2.00000 176 -3.5798 2.00000 177 -3.5060 2.00000 178 -3.5051 2.00000 179 -3.4819 2.00000 180 -3.4628 2.00000 181 -3.4404 2.00000 182 -3.3958 2.00000 183 -3.3618 2.00000 184 -3.3320 2.00000 185 -3.2977 2.00000 186 -3.2911 2.00000 187 -3.2814 2.00000 188 -3.2500 2.00000 189 -3.2404 2.00000 190 -3.2196 2.00000 191 -3.2150 2.00000 192 -3.1700 2.00000 193 -3.1687 2.00000 194 -3.0975 2.00000 195 -3.0889 2.00000 196 -3.0709 2.00000 197 -3.0000 2.00000 198 -2.9724 2.00000 199 -2.9361 2.00000 200 -2.9053 2.00000 201 -2.8612 2.00000 202 -2.8545 2.00000 203 -2.7970 2.00000 204 -2.7763 2.00000 205 -2.7535 2.00000 206 -2.7096 2.00000 207 -2.6815 2.00000 208 -2.6674 2.00000 209 -2.5665 2.00000 210 -2.4847 2.00000 211 -2.4352 2.00000 212 -2.4215 2.00000 213 -2.3792 2.00000 214 -2.3761 2.00000 215 -2.3466 2.00000 216 -2.3193 2.00000 217 -2.2949 2.00000 218 -2.1874 2.00000 219 -2.1623 2.00000 220 -2.1296 2.00000 221 -2.0906 2.00000 222 -2.0824 2.00000 223 -2.0236 2.00000 224 -1.9527 2.00000 225 -1.9209 2.00000 226 -1.9110 2.00000 227 -1.9093 2.00000 228 -1.9079 2.00000 229 -1.6741 2.00000 230 -1.6585 2.00000 231 -1.6418 2.00000 232 -1.6413 2.00000 233 -1.6297 2.00000 234 -1.6220 2.00000 235 -1.5685 2.00000 236 -1.5397 2.00000 237 -1.4519 2.00000 238 -1.4410 2.00000 239 -1.4024 2.00000 240 -1.3850 2.00000 241 -1.3323 2.00000 242 -1.3205 2.00000 243 -1.3106 2.00000 244 -1.3029 2.00000 245 -1.2815 2.00000 246 -1.2567 2.00000 247 -1.2020 2.00000 248 -1.2011 2.00000 249 -1.1539 2.00000 250 -1.1489 2.00000 251 -1.1487 2.00000 252 -1.1298 2.00000 253 -1.0979 2.00000 254 -1.0663 2.00000 255 -1.0659 2.00000 256 -1.0579 2.00000 257 -1.0492 2.00000 258 -1.0440 2.00000 259 -1.0378 2.00000 260 -1.0159 2.00000 261 -0.9950 2.00000 262 -0.9826 2.00000 263 -0.9757 2.00000 264 -0.9673 2.00000 265 -0.9610 2.00000 266 -0.9358 2.00000 267 -0.9168 2.00000 268 -0.8963 2.00000 269 -0.8839 2.00000 270 -0.8652 2.00000 271 -0.8504 2.00000 272 -0.8366 2.00000 273 -0.8036 2.00000 274 -0.7952 2.00000 275 -0.7676 2.00000 276 -0.7255 2.00000 277 -0.6923 2.00000 278 -0.6471 2.00000 279 -0.4940 2.00000 280 -0.4934 2.00000 281 5.2820 0.00000 282 5.5234 0.00000 283 5.7336 0.00000 284 5.7704 0.00000 285 5.8336 0.00000 286 5.9967 0.00000 287 6.1562 0.00000 288 6.4903 0.00000 289 6.7882 0.00000 290 6.7993 0.00000 291 6.9517 0.00000 292 7.0502 0.00000 293 7.0617 0.00000 294 7.1208 0.00000 295 7.1503 0.00000 296 7.2038 0.00000 297 7.2112 0.00000 298 7.2578 0.00000 299 7.2928 0.00000 300 7.3881 0.00000 301 7.4432 0.00000 302 7.5181 0.00000 303 7.5680 0.00000 304 7.5760 0.00000 305 7.5982 0.00000 306 7.6645 0.00000 307 7.6964 0.00000 308 7.7087 0.00000 309 7.7223 0.00000 310 7.8170 0.00000 311 7.8318 0.00000 312 7.8402 0.00000 313 7.8541 0.00000 314 7.9167 0.00000 315 7.9316 0.00000 316 7.9579 0.00000 317 7.9927 0.00000 318 8.0310 0.00000 319 8.0480 0.00000 320 8.0809 0.00000 321 8.0986 0.00000 322 8.1363 0.00000 323 8.1695 0.00000 324 8.2198 0.00000 325 8.2288 0.00000 326 8.2686 0.00000 327 8.2719 0.00000 328 8.3414 0.00000 329 8.4065 0.00000 330 8.4259 0.00000 331 8.4399 0.00000 332 8.4728 0.00000 333 8.5173 0.00000 334 8.5706 0.00000 335 8.5709 0.00000 336 8.6062 0.00000 337 8.6459 0.00000 338 8.6473 0.00000 339 8.6626 0.00000 340 8.6712 0.00000 341 8.7311 0.00000 342 8.7410 0.00000 343 8.7465 0.00000 344 8.8537 0.00000 345 8.8542 0.00000 346 8.9387 0.00000 347 8.9773 0.00000 348 8.9926 0.00000 349 9.0327 0.00000 350 9.0345 0.00000 351 9.0628 0.00000 352 9.0666 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 -14.711 0.100 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.100 -2.126 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.786 0.000 -0.000 -16.538 0.000 -0.000 -0.001 -0.001 0.000 -16.788 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.787 -0.000 0.000 -16.539 0.000 0.000 -16.538 0.000 -0.000 -16.286 0.000 -0.000 -0.001 -0.001 0.000 -16.540 0.000 0.000 -16.288 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.287 -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 -0.022 0.000 0.014 0.022 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.073 0.012 -0.000 -0.064 -0.000 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.215 0.000 0.000 -1.212 -0.000 -0.000 0.031 0.006 0.000 0.000 -0.000 -0.014 0.073 0.000 3.075 -0.041 -0.000 -1.101 0.042 0.000 -0.000 0.030 -0.014 -0.005 -0.022 0.012 0.000 -0.041 3.234 -0.000 0.042 -1.240 0.000 0.000 -0.017 -0.010 -0.009 0.000 -0.000 -1.212 -0.000 -0.000 1.221 0.000 0.000 -0.025 -0.006 -0.000 -0.000 0.000 0.014 -0.064 -0.000 -1.101 0.042 0.000 1.137 -0.042 -0.000 0.000 -0.024 0.014 0.005 0.022 -0.000 -0.000 0.042 -1.240 0.000 -0.042 1.257 -0.000 -0.000 0.013 0.009 0.010 -0.000 -0.000 0.031 0.000 0.000 -0.025 -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 0.007 0.000 -0.000 -0.000 0.001 -0.000 0.000 0.030 -0.017 -0.000 -0.024 0.013 -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 -0.009 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: 2924530 Edisp (eV): -12.37399 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.20622 1133.20622 1133.20622 Ewald -5188.80725 -8244.27768 -7158.92469 -0.00006 0.00007 396.84186 Hartree 6018.15776 3959.94238 4408.59697 0.00002 -0.00002 277.08595 E(xc) -2508.63602 -2513.43698 -2509.76349 0.00004 0.00000 1.13277 Local -9088.61840 -4195.86163 -5514.87806 0.00053 -0.00001 -657.12701 n-local -684.11151 -693.43331 -683.76451 0.00433 -0.00326 -2.24592 augment 156.75548 170.56999 155.76492 -0.00037 0.00006 -0.35582 Kinetic 10175.81956 10397.77406 10183.33124 0.06617 -0.00106 -15.66708 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97787 -14.99694 -13.62134 -0.00000 0.00000 0.44451 ------------------------------------------------------------------------------------- Total -0.21201 -0.51390 -0.05275 -0.00000 -0.00000 0.10927 in kB -0.22292 -0.54035 -0.05546 -0.00000 -0.00000 0.11489 external pressure = -0.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.76 direct lattice vectors reciprocal lattice vectors 19.887159890 -0.000000000 -0.214163174 0.050336020 -0.062261723 0.004858373 9.943579945 8.030616154 -0.107081582 -0.000000000 0.124523446 -0.000000000 -0.921845522 0.000000000 9.550941940 0.001128697 -0.000000000 0.104810655 length of vectors 19.888313009 12.781903004 9.595326525 0.080211227 0.124523446 0.104816733 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.483E-05 0.545E+02 0.126E+03 -.222E-05 -.549E+02 0.495E+00 0.846E-12 0.393E+00 0.303E-02 0.133E-06 0.991E-03 0.127E+03 -.483E-05 -.545E+02 -.126E+03 0.222E-05 0.549E+02 -.495E+00 -.846E-12 -.393E+00 -.303E-02 -.133E-06 -.991E-03 -.140E+03 0.703E-06 0.609E+02 0.139E+03 0.223E-05 -.612E+02 0.623E+00 0.555E-12 0.258E+00 -.344E-02 -.233E-06 -.762E-03 0.140E+03 -.703E-06 -.609E+02 -.139E+03 -.223E-05 0.612E+02 -.623E+00 -.555E-12 -.258E+00 0.344E-02 0.233E-06 0.762E-03 -.354E+02 -.747E+02 -.648E+02 0.348E+02 0.741E+02 0.653E+02 0.545E+00 0.541E+00 -.393E+00 -.185E-02 -.284E-03 -.377E-02 0.354E+02 -.747E+02 0.648E+02 -.348E+02 0.741E+02 -.653E+02 -.545E+00 0.541E+00 0.393E+00 0.185E-02 -.284E-03 0.377E-02 0.354E+02 0.747E+02 0.648E+02 -.348E+02 -.741E+02 -.653E+02 -.545E+00 -.541E+00 0.393E+00 0.185E-02 0.284E-03 0.377E-02 -.354E+02 0.747E+02 -.648E+02 0.348E+02 -.741E+02 0.653E+02 0.545E+00 -.541E+00 -.393E+00 -.185E-02 0.284E-03 -.377E-02 -.884E-11 -.142E-12 -.750E-12 -.280E-12 0.482E-12 0.184E-12 0.556E-25 0.638E-27 0.000E+00 -.638E-12 -.193E-12 0.530E-12 -.394E-13 -.414E-13 -.392E-14 0.195E-13 0.654E-13 -.479E-13 -.646E-25 0.805E-26 0.000E+00 -.619E-12 -.396E-12 0.203E-12 -.365E-13 0.408E-13 -.283E-13 0.343E-12 -.138E-12 0.814E-13 -.155E-24 -.212E-23 0.000E+00 0.324E-12 -.396E-12 0.302E-13 0.266E-11 0.955E-12 -.197E-11 -.519E-14 0.104E-13 0.329E-13 0.109E-23 0.395E-24 0.000E+00 0.584E-12 0.230E-12 0.798E-12 -.895E+00 0.523E+00 0.224E+01 0.902E+00 -.344E+00 -.258E+01 -.584E-02 -.143E+00 0.338E+00 -.182E-03 -.770E-03 0.105E-02 0.895E+00 0.523E+00 -.224E+01 -.902E+00 -.344E+00 0.258E+01 0.584E-02 -.143E+00 -.338E+00 0.182E-03 -.770E-03 -.105E-02 0.895E+00 -.523E+00 -.224E+01 -.902E+00 0.344E+00 0.258E+01 0.584E-02 0.143E+00 -.338E+00 0.182E-03 0.770E-03 -.105E-02 -.895E+00 -.523E+00 0.224E+01 0.902E+00 0.344E+00 -.258E+01 -.584E-02 0.143E+00 0.338E+00 -.182E-03 0.770E-03 0.105E-02 -.537E+02 0.353E+01 -.577E+01 0.528E+02 -.548E+01 0.636E+01 0.907E+00 0.197E+01 -.599E+00 -.398E-02 -.280E-02 0.283E-03 0.537E+02 0.353E+01 0.577E+01 -.528E+02 -.548E+01 -.636E+01 -.907E+00 0.197E+01 0.599E+00 0.398E-02 -.280E-02 -.284E-03 0.537E+02 -.353E+01 0.577E+01 -.528E+02 0.548E+01 -.636E+01 -.907E+00 -.197E+01 0.599E+00 0.398E-02 0.280E-02 -.283E-03 -.537E+02 -.353E+01 -.577E+01 0.528E+02 0.548E+01 0.636E+01 0.907E+00 -.197E+01 -.599E+00 -.398E-02 0.280E-02 0.284E-03 0.508E+02 -.331E+01 0.114E+02 -.534E+02 0.479E+01 -.112E+02 0.251E+01 -.148E+01 -.112E+00 0.435E-02 -.944E-03 0.998E-03 -.508E+02 -.331E+01 -.114E+02 0.534E+02 0.479E+01 0.112E+02 -.251E+01 -.148E+01 0.112E+00 -.435E-02 -.944E-03 -.998E-03 -.508E+02 0.331E+01 -.114E+02 0.534E+02 -.479E+01 0.112E+02 -.251E+01 0.148E+01 0.112E+00 -.435E-02 0.944E-03 -.998E-03 0.508E+02 0.331E+01 0.114E+02 -.534E+02 -.479E+01 -.112E+02 0.251E+01 0.148E+01 -.112E+00 0.435E-02 0.944E-03 0.998E-03 0.112E+02 -.204E-05 -.560E+02 -.115E+02 -.616E-06 0.562E+02 0.389E+00 -.487E-12 -.227E+00 -.190E-02 -.978E-07 0.657E-02 -.112E+02 0.204E-05 0.560E+02 0.115E+02 0.616E-06 -.562E+02 -.389E+00 0.487E-12 0.227E+00 0.190E-02 0.978E-07 -.657E-02 0.345E+02 -.775E-06 0.742E+02 -.351E+02 0.245E-05 -.747E+02 0.612E+00 0.975E-12 0.454E+00 -.257E-02 -.128E-06 0.240E-04 -.345E+02 0.775E-06 -.742E+02 0.351E+02 -.245E-05 0.747E+02 -.612E+00 -.975E-12 -.454E+00 0.257E-02 0.128E-06 -.240E-04 0.212E+02 -.819E+02 0.311E+02 -.214E+02 0.821E+02 -.316E+02 0.233E+00 -.161E+00 0.386E+00 -.346E-02 0.838E-03 -.702E-03 -.212E+02 -.819E+02 -.311E+02 0.214E+02 0.821E+02 0.316E+02 -.233E+00 -.161E+00 -.386E+00 0.346E-02 0.838E-03 0.702E-03 -.212E+02 0.819E+02 -.311E+02 0.214E+02 -.821E+02 0.316E+02 -.233E+00 0.161E+00 -.386E+00 0.346E-02 -.838E-03 0.702E-03 0.212E+02 0.819E+02 0.311E+02 -.214E+02 -.821E+02 -.316E+02 0.233E+00 0.161E+00 0.386E+00 -.346E-02 -.838E-03 -.702E-03 0.242E+02 -.226E+03 0.993E+02 -.341E+02 0.262E+03 -.119E+03 0.993E+01 -.354E+02 0.201E+02 -.159E-02 -.728E-03 -.288E-02 -.242E+02 -.226E+03 -.993E+02 0.341E+02 0.262E+03 0.119E+03 -.993E+01 -.354E+02 -.201E+02 0.159E-02 -.728E-03 0.288E-02 -.242E+02 0.226E+03 -.993E+02 0.341E+02 -.262E+03 0.119E+03 -.993E+01 0.354E+02 -.201E+02 0.159E-02 0.728E-03 0.288E-02 0.242E+02 0.226E+03 0.993E+02 -.341E+02 -.262E+03 -.119E+03 0.993E+01 0.354E+02 0.201E+02 -.159E-02 0.728E-03 -.288E-02 0.971E+01 0.233E+03 0.112E+03 -.184E+02 -.269E+03 -.135E+03 0.871E+01 0.360E+02 0.222E+02 -.281E-02 -.447E-02 0.148E-02 -.971E+01 0.233E+03 -.112E+03 0.184E+02 -.269E+03 0.135E+03 -.871E+01 0.360E+02 -.222E+02 0.280E-02 -.447E-02 -.148E-02 -.971E+01 -.233E+03 -.112E+03 0.184E+02 0.269E+03 0.135E+03 -.871E+01 -.360E+02 -.222E+02 0.281E-02 0.447E-02 -.148E-02 0.971E+01 -.233E+03 0.112E+03 -.184E+02 0.269E+03 -.135E+03 0.871E+01 -.360E+02 0.222E+02 -.280E-02 0.447E-02 0.148E-02 0.353E+02 0.125E+02 -.235E+03 -.493E+02 -.143E+02 0.276E+03 0.141E+02 0.183E+01 -.412E+02 -.102E-02 -.220E-02 -.415E-03 -.353E+02 0.125E+02 0.235E+03 0.493E+02 -.143E+02 -.276E+03 -.141E+02 0.183E+01 0.412E+02 0.102E-02 -.220E-02 0.415E-03 -.353E+02 -.125E+02 0.235E+03 0.493E+02 0.143E+02 -.276E+03 -.141E+02 -.183E+01 0.412E+02 0.102E-02 0.220E-02 0.415E-03 0.353E+02 -.125E+02 -.235E+03 -.493E+02 0.143E+02 0.276E+03 0.141E+02 -.183E+01 -.412E+02 -.102E-02 0.220E-02 -.415E-03 -.119E+02 -.204E+03 0.992E+02 0.357E+01 0.238E+03 -.116E+03 0.837E+01 -.340E+02 0.163E+02 -.442E-03 -.271E-02 0.196E-02 0.119E+02 -.204E+03 -.992E+02 -.357E+01 0.238E+03 0.116E+03 -.837E+01 -.340E+02 -.163E+02 0.442E-03 -.271E-02 -.196E-02 0.119E+02 0.204E+03 -.992E+02 -.357E+01 -.238E+03 0.116E+03 -.837E+01 0.340E+02 -.163E+02 0.442E-03 0.271E-02 -.196E-02 -.119E+02 0.204E+03 0.992E+02 0.357E+01 -.238E+03 -.116E+03 0.837E+01 0.340E+02 0.163E+02 -.442E-03 0.271E-02 0.196E-02 0.787E+01 0.195E+03 0.104E+03 -.182E+02 -.227E+03 -.120E+03 0.103E+02 0.323E+02 0.164E+02 -.132E-02 -.224E-02 -.330E-02 -.787E+01 0.195E+03 -.104E+03 0.182E+02 -.227E+03 0.120E+03 -.103E+02 0.323E+02 -.164E+02 0.132E-02 -.224E-02 0.330E-02 -.787E+01 -.195E+03 -.104E+03 0.182E+02 0.227E+03 0.120E+03 -.103E+02 -.323E+02 -.164E+02 0.132E-02 0.224E-02 0.330E-02 0.787E+01 -.195E+03 0.104E+03 -.182E+02 0.227E+03 -.120E+03 0.103E+02 -.323E+02 0.164E+02 -.132E-02 0.224E-02 -.330E-02 0.260E+02 -.120E+02 -.222E+03 -.385E+02 0.136E+02 0.261E+03 0.125E+02 -.158E+01 -.388E+02 -.329E-02 -.962E-03 0.472E-02 -.260E+02 -.120E+02 0.222E+03 0.385E+02 0.136E+02 -.261E+03 -.125E+02 -.158E+01 0.388E+02 0.329E-02 -.962E-03 -.472E-02 -.260E+02 0.120E+02 0.222E+03 0.385E+02 -.136E+02 -.261E+03 -.125E+02 0.158E+01 0.388E+02 0.329E-02 0.962E-03 -.472E-02 0.260E+02 0.120E+02 -.222E+03 -.385E+02 -.136E+02 0.261E+03 0.125E+02 0.158E+01 -.388E+02 -.329E-02 0.962E-03 0.472E-02 -.248E+03 -.474E+02 -.116E+02 0.288E+03 0.538E+02 0.154E+02 -.404E+02 -.639E+01 -.382E+01 -.445E-02 -.113E-02 0.123E-03 0.248E+03 -.474E+02 0.116E+02 -.288E+03 0.538E+02 -.154E+02 0.404E+02 -.639E+01 0.382E+01 0.445E-02 -.113E-02 -.123E-03 0.248E+03 0.474E+02 0.116E+02 -.288E+03 -.538E+02 -.154E+02 0.404E+02 0.639E+01 0.382E+01 0.445E-02 0.113E-02 -.123E-03 -.248E+03 0.474E+02 -.116E+02 0.288E+03 -.538E+02 0.154E+02 -.404E+02 0.639E+01 -.382E+01 -.445E-02 0.113E-02 0.123E-03 -.278E+03 0.171E+02 -.144E+01 0.325E+03 -.188E+02 0.247E+01 -.469E+02 0.160E+01 -.107E+01 -.325E-02 -.680E-03 -.652E-03 0.278E+03 0.171E+02 0.144E+01 -.325E+03 -.188E+02 -.247E+01 0.469E+02 0.160E+01 0.107E+01 0.325E-02 -.680E-03 0.652E-03 0.278E+03 -.171E+02 0.144E+01 -.325E+03 0.188E+02 -.247E+01 0.469E+02 -.160E+01 0.107E+01 0.325E-02 0.680E-03 0.652E-03 -.278E+03 -.171E+02 -.144E+01 0.325E+03 0.188E+02 0.247E+01 -.469E+02 -.160E+01 -.107E+01 -.325E-02 0.680E-03 -.652E-03 -.113E+02 0.193E-06 -.121E+03 -.281E+01 0.245E-05 0.890E+02 0.141E+02 0.697E-10 0.324E+02 -.107E-01 0.755E-07 0.888E-02 0.113E+02 -.193E-06 0.121E+03 0.281E+01 -.245E-05 -.890E+02 -.141E+02 -.697E-10 -.324E+02 0.107E-01 -.755E-07 -.888E-02 0.813E+00 0.138E-05 -.110E+03 -.498E+01 -.207E-05 0.777E+02 0.418E+01 0.705E-10 0.328E+02 -.291E-02 0.633E-07 -.779E-03 -.813E+00 -.138E-05 0.110E+03 0.498E+01 0.207E-05 -.777E+02 -.418E+01 -.705E-10 -.328E+02 0.291E-02 -.633E-07 0.779E-03 0.261E+02 0.533E+02 -.839E+00 -.312E+02 -.212E+02 -.919E+01 0.516E+01 -.321E+02 0.101E+02 -.113E-02 -.110E-03 -.215E-02 -.261E+02 0.533E+02 0.839E+00 0.312E+02 -.212E+02 0.919E+01 -.516E+01 -.321E+02 -.101E+02 0.113E-02 -.110E-03 0.215E-02 -.261E+02 -.533E+02 0.839E+00 0.312E+02 0.212E+02 0.919E+01 -.516E+01 0.321E+02 -.101E+02 0.113E-02 0.110E-03 0.215E-02 0.261E+02 -.533E+02 -.839E+00 -.312E+02 0.212E+02 -.919E+01 0.516E+01 0.321E+02 0.101E+02 -.113E-02 0.110E-03 -.215E-02 0.190E+02 -.107E+03 0.157E+03 -.538E+02 0.999E+02 -.175E+03 0.348E+02 0.675E+01 0.186E+02 -.205E-02 -.195E-02 -.413E-03 -.190E+02 -.107E+03 -.157E+03 0.538E+02 0.999E+02 0.175E+03 -.348E+02 0.675E+01 -.186E+02 0.205E-02 -.195E-02 0.413E-03 -.190E+02 0.107E+03 -.157E+03 0.538E+02 -.999E+02 0.175E+03 -.348E+02 -.675E+01 -.186E+02 0.205E-02 0.195E-02 0.413E-03 0.190E+02 0.107E+03 0.157E+03 -.538E+02 -.999E+02 -.175E+03 0.348E+02 -.675E+01 0.186E+02 -.205E-02 0.195E-02 -.413E-03 0.221E+02 0.105E+03 0.112E+03 -.590E+02 -.922E+02 -.115E+03 0.370E+02 -.124E+02 0.308E+01 0.100E-03 -.587E-03 -.502E-02 -.221E+02 0.105E+03 -.112E+03 0.590E+02 -.922E+02 0.115E+03 -.370E+02 -.124E+02 -.308E+01 -.100E-03 -.587E-03 0.502E-02 -.221E+02 -.105E+03 -.112E+03 0.590E+02 0.922E+02 0.115E+03 -.370E+02 0.124E+02 -.308E+01 -.100E-03 0.587E-03 0.502E-02 0.221E+02 -.105E+03 0.112E+03 -.590E+02 0.922E+02 -.115E+03 0.370E+02 0.124E+02 0.308E+01 0.100E-03 0.587E-03 -.502E-02 -.176E+02 0.344E+02 -.293E+02 0.387E+02 -.121E+02 0.423E+02 -.211E+02 -.223E+02 -.130E+02 -.114E-02 -.328E-02 0.419E-02 0.176E+02 0.344E+02 0.293E+02 -.387E+02 -.121E+02 -.423E+02 0.211E+02 -.223E+02 0.130E+02 0.114E-02 -.328E-02 -.419E-02 0.176E+02 -.344E+02 0.293E+02 -.387E+02 0.121E+02 -.423E+02 0.211E+02 0.223E+02 0.130E+02 0.114E-02 0.328E-02 -.419E-02 -.176E+02 -.344E+02 -.293E+02 0.387E+02 0.121E+02 0.423E+02 -.211E+02 0.223E+02 -.130E+02 -.114E-02 0.328E-02 0.419E-02 0.335E+02 0.247E-05 -.524E+02 -.617E+02 0.344E-07 0.294E+02 0.282E+02 0.493E-10 0.229E+02 0.134E-02 0.938E-07 -.398E-02 -.335E+02 -.247E-05 0.524E+02 0.617E+02 -.344E-07 -.294E+02 -.282E+02 -.493E-10 -.229E+02 -.134E-02 -.938E-07 0.398E-02 -.732E+02 0.136E-05 -.366E+02 0.810E+02 0.544E-06 0.380E+02 -.786E+01 -.302E-11 -.140E+01 -.574E-03 -.199E-08 0.916E-03 0.732E+02 -.136E-05 0.366E+02 -.810E+02 -.544E-06 -.380E+02 0.786E+01 0.302E-11 0.140E+01 0.574E-03 0.199E-08 -.916E-03 0.309E+02 -.126E-06 -.939E+02 -.348E+02 0.412E-06 0.101E+03 0.397E+01 -.161E-10 -.749E+01 -.405E-03 0.358E-08 0.673E-03 -.309E+02 0.126E-06 0.939E+02 0.348E+02 -.412E-06 -.101E+03 -.397E+01 0.161E-10 0.749E+01 0.405E-03 -.358E-08 -.673E-03 -.531E+02 -.111E-05 -.389E+02 0.598E+02 -.182E-06 0.417E+02 -.677E+01 -.599E-11 -.279E+01 -.175E-03 0.151E-07 -.330E-03 0.531E+02 0.111E-05 0.389E+02 -.598E+02 0.182E-06 -.417E+02 0.677E+01 0.599E-11 0.279E+01 0.175E-03 -.151E-07 0.330E-03 0.482E+02 -.143E-06 -.899E+02 -.534E+02 0.621E-07 0.967E+02 0.520E+01 -.143E-10 -.666E+01 0.802E-04 0.563E-08 -.385E-03 -.482E+02 0.143E-06 0.899E+02 0.534E+02 -.621E-07 -.967E+02 -.520E+01 0.143E-10 0.666E+01 -.802E-04 -.563E-08 0.385E-03 -.363E+02 0.273E+02 -.486E+02 0.407E+02 -.293E+02 0.537E+02 -.441E+01 0.191E+01 -.514E+01 -.479E-03 0.639E-04 -.628E-03 0.363E+02 0.273E+02 0.486E+02 -.407E+02 -.293E+02 -.537E+02 0.441E+01 0.191E+01 0.514E+01 0.479E-03 0.639E-04 0.628E-03 0.363E+02 -.273E+02 0.486E+02 -.407E+02 0.293E+02 -.537E+02 0.441E+01 -.191E+01 0.514E+01 0.479E-03 -.639E-04 0.628E-03 -.363E+02 -.273E+02 -.486E+02 0.407E+02 0.293E+02 0.537E+02 -.441E+01 -.191E+01 -.514E+01 -.479E-03 -.639E-04 -.628E-03 0.412E+02 0.657E+02 0.190E+02 -.453E+02 -.719E+02 -.208E+02 0.416E+01 0.616E+01 0.182E+01 -.821E-03 -.375E-03 -.415E-03 -.412E+02 0.657E+02 -.190E+02 0.453E+02 -.719E+02 0.208E+02 -.416E+01 0.616E+01 -.182E+01 0.821E-03 -.375E-03 0.415E-03 -.412E+02 -.657E+02 -.190E+02 0.453E+02 0.719E+02 0.208E+02 -.416E+01 -.616E+01 -.182E+01 0.821E-03 0.375E-03 0.415E-03 0.412E+02 -.657E+02 0.190E+02 -.453E+02 0.719E+02 -.208E+02 0.416E+01 -.616E+01 0.182E+01 -.821E-03 0.375E-03 -.415E-03 -.628E+02 -.190E+02 0.463E+02 0.698E+02 0.187E+02 -.498E+02 -.698E+01 0.285E+00 0.351E+01 -.600E-03 -.339E-03 0.142E-03 0.628E+02 -.190E+02 -.463E+02 -.698E+02 0.187E+02 0.498E+02 0.698E+01 0.285E+00 -.351E+01 0.599E-03 -.339E-03 -.142E-03 0.628E+02 0.190E+02 -.463E+02 -.698E+02 -.187E+02 0.498E+02 0.698E+01 -.285E+00 -.351E+01 0.600E-03 0.339E-03 -.142E-03 -.628E+02 0.190E+02 0.463E+02 0.698E+02 -.187E+02 -.498E+02 -.698E+01 -.285E+00 0.351E+01 -.599E-03 0.339E-03 0.142E-03 -.181E+02 -.454E+02 -.239E+02 0.193E+02 0.489E+02 0.308E+02 -.119E+01 -.352E+01 -.690E+01 -.202E-03 -.534E-03 0.146E-03 0.181E+02 -.454E+02 0.239E+02 -.193E+02 0.489E+02 -.308E+02 0.119E+01 -.352E+01 0.690E+01 0.202E-03 -.534E-03 -.146E-03 0.181E+02 0.454E+02 0.239E+02 -.193E+02 -.489E+02 -.308E+02 0.119E+01 0.352E+01 0.690E+01 0.202E-03 0.534E-03 -.146E-03 -.181E+02 0.454E+02 -.239E+02 0.193E+02 -.489E+02 0.308E+02 -.119E+01 0.352E+01 -.690E+01 -.202E-03 0.534E-03 0.146E-03 -.528E+02 0.261E+02 0.649E+02 0.584E+02 -.263E+02 -.711E+02 -.557E+01 0.235E+00 0.625E+01 -.618E-03 -.379E-03 -.405E-03 0.528E+02 0.261E+02 -.649E+02 -.584E+02 -.263E+02 0.711E+02 0.557E+01 0.235E+00 -.625E+01 0.618E-03 -.379E-03 0.405E-03 0.528E+02 -.261E+02 -.649E+02 -.584E+02 0.263E+02 0.711E+02 0.557E+01 -.235E+00 -.625E+01 0.618E-03 0.379E-03 0.405E-03 -.528E+02 -.261E+02 0.649E+02 0.584E+02 0.263E+02 -.711E+02 -.557E+01 -.235E+00 0.625E+01 -.618E-03 0.379E-03 -.405E-03 -.316E+02 0.514E+02 -.238E+02 0.344E+02 -.555E+02 0.301E+02 -.278E+01 0.415E+01 -.627E+01 -.242E-03 -.924E-04 -.778E-03 0.316E+02 0.514E+02 0.238E+02 -.344E+02 -.555E+02 -.301E+02 0.278E+01 0.415E+01 0.627E+01 0.242E-03 -.924E-04 0.778E-03 0.316E+02 -.514E+02 0.238E+02 -.344E+02 0.555E+02 -.301E+02 0.278E+01 -.415E+01 0.627E+01 0.242E-03 0.924E-04 0.778E-03 -.316E+02 -.514E+02 -.238E+02 0.344E+02 0.555E+02 0.301E+02 -.278E+01 -.415E+01 -.627E+01 -.242E-03 0.924E-04 -.778E-03 -.358E+01 0.801E+02 -.290E+01 0.436E+01 -.877E+02 0.229E+01 -.814E+00 0.766E+01 0.607E+00 -.425E-03 -.132E-03 0.553E-03 0.358E+01 0.801E+02 0.290E+01 -.436E+01 -.877E+02 -.229E+01 0.814E+00 0.766E+01 -.607E+00 0.425E-03 -.132E-03 -.553E-03 0.358E+01 -.801E+02 0.290E+01 -.436E+01 0.877E+02 -.229E+01 0.814E+00 -.766E+01 -.607E+00 0.425E-03 0.132E-03 -.553E-03 -.358E+01 -.801E+02 -.290E+01 0.436E+01 0.877E+02 0.229E+01 -.814E+00 -.766E+01 0.607E+00 -.425E-03 0.132E-03 0.553E-03 0.463E+02 -.974E+01 0.209E+02 -.530E+02 0.114E+02 -.247E+02 0.676E+01 -.171E+01 0.381E+01 -.776E-03 -.189E-03 0.384E-03 -.463E+02 -.974E+01 -.209E+02 0.530E+02 0.114E+02 0.247E+02 -.676E+01 -.171E+01 -.381E+01 0.776E-03 -.189E-03 -.384E-03 -.463E+02 0.974E+01 -.209E+02 0.530E+02 -.114E+02 0.247E+02 -.676E+01 0.171E+01 -.381E+01 0.776E-03 0.189E-03 -.384E-03 0.463E+02 0.974E+01 0.209E+02 -.530E+02 -.114E+02 -.247E+02 0.676E+01 0.171E+01 0.381E+01 -.776E-03 0.189E-03 0.384E-03 -.593E+02 0.130E-05 0.157E+02 0.664E+02 0.174E-06 -.182E+02 -.706E+01 0.528E-11 0.246E+01 0.902E-04 0.171E-07 -.421E-03 0.593E+02 -.130E-05 -.157E+02 -.664E+02 -.174E-06 0.182E+02 0.706E+01 -.528E-11 -.246E+01 -.902E-04 -.171E-07 0.421E-03 0.134E+02 -.493E-07 -.801E+02 -.139E+02 -.118E-07 0.883E+02 0.433E+00 -.175E-10 -.813E+01 -.424E-04 0.208E-07 0.126E-03 -.134E+02 0.493E-07 0.801E+02 0.139E+02 0.118E-07 -.883E+02 -.433E+00 0.175E-10 0.813E+01 0.424E-04 -.208E-07 -.126E-03 ----------------------------------------------------------------------------------------------- -.179E-09 -.607E-11 0.401E-09 -.302E-13 -.473E-12 0.568E-13 -.977E-14 -.175E-13 -.195E-13 0.281E-11 0.141E-10 -.129E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42171 0.00000 3.86059 0.012287 -0.000000 -0.002858 5.54361 0.00000 5.47619 -0.012287 0.000000 0.002858 2.93795 0.00000 8.86419 -0.000612 0.000000 0.008603 16.02737 0.00000 0.47258 0.000612 -0.000000 -0.008603 22.99544 4.93721 7.78387 0.004962 0.004034 -0.001705 15.85703 4.93721 1.33874 -0.004962 0.004034 0.001705 5.91345 3.09340 1.44582 -0.004962 -0.004034 0.001705 13.05186 3.09340 7.89096 0.004962 -0.004034 -0.001705 9.48266 0.00000 4.66839 0.000000 0.000000 0.000000 0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.51087 4.01531 4.72193 0.000000 0.000000 0.000000 14.45445 4.01531 4.61485 0.000000 0.000000 0.000000 19.69275 4.01713 2.14091 -0.001097 0.012214 -0.004385 19.15972 4.01713 6.98171 0.001097 0.012214 0.004385 9.21614 4.01349 7.08879 0.001097 -0.012214 0.004385 9.74917 4.01349 2.24799 -0.001097 -0.012214 -0.004385 21.32165 5.28063 4.71146 0.022450 0.007961 0.010724 17.53082 5.28063 4.41116 -0.022450 0.007961 -0.010724 7.58724 2.74998 4.51824 -0.022450 -0.007961 -0.010724 11.37807 2.74998 4.81854 0.022450 -0.007961 0.010724 17.03587 2.74916 9.24063 -0.051429 -0.006617 0.000454 21.81661 2.74916 -0.11801 0.051429 -0.006617 -0.000454 11.87303 5.28146 -0.01093 0.051429 0.006617 -0.000454 7.09229 5.28146 9.34771 -0.051429 0.006617 0.000454 3.89061 0.00000 2.55945 0.001048 0.000000 0.009136 15.07470 0.00000 6.77733 -0.001048 -0.000000 -0.009136 2.25943 0.00000 5.79084 0.000385 -0.000000 -0.002119 16.70588 0.00000 3.54594 -0.000385 0.000000 0.002119 23.40368 6.24095 1.02159 -0.001408 0.002573 -0.005974 15.44880 6.24095 8.10103 0.001408 0.002573 0.005974 5.50522 1.78966 8.20811 0.001408 -0.002573 0.005974 13.46010 1.78966 1.12867 -0.001408 -0.002573 -0.005974 20.43157 3.86273 8.56386 -0.019342 -0.014554 0.008693 18.42091 3.86273 0.55876 0.019342 -0.014554 -0.008693 8.47733 4.16788 0.66584 0.019342 0.014554 -0.008693 10.48799 4.16788 8.67094 -0.019342 0.014554 0.008693 20.91276 4.17073 3.82232 -0.012982 0.006294 0.016879 17.93971 4.17073 5.30030 0.012982 0.006294 -0.016879 7.99613 3.85989 5.40738 0.012982 -0.006294 -0.016879 10.96918 3.85989 3.92940 -0.012982 -0.006294 0.016879 20.74552 5.09692 6.05798 -0.017539 0.000981 -0.020671 18.10696 5.09692 3.06464 0.017539 0.000981 0.020671 8.16338 2.93370 3.17172 0.017539 -0.000981 0.020671 10.80194 2.93370 6.16506 -0.017539 -0.000981 -0.020671 20.87702 6.59362 4.12180 -0.016988 0.001476 -0.001804 17.97545 6.59362 5.00082 0.016988 0.001476 0.001804 8.03187 1.43700 5.10790 0.016988 -0.001476 0.001804 10.93344 1.43700 4.22888 -0.016988 -0.001476 -0.001804 20.37883 1.44852 8.85794 -0.005947 0.026500 0.013531 18.47364 1.44852 0.26468 0.005947 0.026500 -0.013531 8.53006 6.58209 0.37176 0.005947 -0.026500 -0.013531 10.43525 6.58209 8.96502 -0.005947 -0.026500 0.013531 21.28279 2.95072 1.26207 -0.017694 -0.004492 -0.031679 17.56969 2.95072 7.86054 0.017694 -0.004492 0.031679 7.62611 5.07990 7.96763 0.017694 0.004492 0.031679 11.33921 5.07990 1.36915 -0.017694 0.004492 -0.031679 22.80867 5.35258 4.81011 0.022288 -0.004546 0.001927 16.04381 5.35258 4.31250 -0.022288 -0.004546 -0.001927 6.10023 2.67803 4.41958 -0.022288 0.004546 -0.001927 12.86509 2.67803 4.91720 0.022288 0.004546 0.001927 3.40022 2.69528 0.11557 -0.021645 -0.006394 -0.005141 15.56510 2.69528 9.22121 0.021645 -0.006394 0.005141 25.50868 5.33534 9.11413 0.021645 0.006394 0.005141 13.34380 5.33534 0.00849 -0.021645 0.006394 -0.005141 0.72712 0.00000 1.94738 0.036846 0.000000 0.003297 18.23819 0.00000 7.38940 -0.036846 -0.000000 -0.003297 10.01005 0.00000 6.62837 0.007015 0.000000 0.001002 8.95527 0.00000 2.70841 -0.007015 -0.000000 -0.001002 3.64814 2.74986 6.11848 0.016804 -0.004096 -0.001184 15.31718 2.74986 3.21830 -0.016804 -0.004096 0.001184 25.26076 5.28076 3.11122 -0.016804 0.004096 0.001184 13.59172 5.28076 6.01139 0.016804 0.004096 -0.001184 20.41388 5.84257 1.48911 0.002965 0.003154 -0.006438 18.43860 5.84257 7.63350 -0.002965 0.003154 0.006438 8.49502 2.18804 7.74058 -0.002965 -0.003154 0.006438 10.47030 2.18804 1.59620 0.002965 -0.003154 -0.006438 19.82566 2.21075 6.18637 0.028010 -0.005380 -0.013253 19.02681 2.21075 2.93625 -0.028010 -0.005380 0.013253 9.08323 5.81986 3.04333 -0.028010 0.005380 0.013253 9.88208 5.81986 6.29345 0.028010 0.005380 -0.013253 3.60246 2.99688 3.19037 0.004948 -0.007934 0.003643 15.36286 2.99688 6.14641 -0.004948 -0.007934 -0.003643 25.30644 5.03374 6.03932 -0.004948 0.007934 -0.003643 13.54604 5.03374 3.08329 0.004948 0.007934 0.003643 12.29085 0.00000 7.89039 0.009787 0.000000 0.001959 6.67447 0.00000 1.44639 -0.009787 -0.000000 -0.001959 1.69345 0.00000 2.13606 -0.041047 -0.000000 -0.013841 17.27186 0.00000 7.20072 0.041047 0.000000 0.013841 0.28326 0.00000 2.81156 -0.000254 0.000000 0.005099 18.68205 0.00000 6.52522 0.000254 -0.000000 -0.005099 10.92902 0.00000 7.02367 -0.015813 -0.000000 -0.011490 8.03630 0.00000 2.31311 0.015813 0.000000 0.011490 9.41679 0.00000 7.39760 0.000018 0.000000 0.007064 9.54852 0.00000 1.93918 -0.000018 -0.000000 -0.007064 4.27405 2.45444 6.84896 -0.007364 0.000149 -0.000507 14.69127 2.45444 2.48782 0.007364 0.000149 0.000507 24.63485 5.57618 2.38074 0.007364 -0.000149 0.000507 14.21763 5.57618 6.74188 -0.007364 -0.000149 -0.000507 3.12257 1.93984 5.89130 -0.007650 -0.002963 -0.007893 15.84275 1.93984 3.44548 0.007650 -0.002963 0.007893 25.78633 6.09077 3.33840 0.007650 0.002963 0.007893 13.06615 6.09077 5.78422 -0.007650 0.002963 -0.007893 21.30803 5.80944 1.06693 -0.001145 -0.000027 -0.003688 17.54444 5.80944 8.05569 0.001145 -0.000027 0.003688 7.60086 2.22118 8.16277 0.001145 0.000027 0.003688 11.36445 2.22118 1.17401 -0.001145 0.000027 -0.003688 20.58688 6.28338 2.35738 -0.004021 0.001564 -0.019751 18.26560 6.28338 6.76523 0.004021 0.001564 0.019751 8.32202 1.74723 6.87231 0.004021 -0.001564 0.019751 10.64330 1.74723 2.46447 -0.004021 -0.001564 -0.019751 20.49268 2.17875 5.47524 -0.027546 0.010500 0.011161 18.35980 2.17875 3.64737 0.027546 0.010500 -0.011161 8.41622 5.85186 3.75445 0.027546 -0.010500 -0.011161 10.54910 5.85186 5.58233 -0.027546 -0.010500 0.011161 20.19012 1.69858 6.94563 0.020692 0.000867 -0.003330 18.66235 1.69858 2.17699 -0.020692 0.000867 0.003330 8.71877 6.33203 2.28407 -0.020692 -0.000867 0.003330 10.24654 6.33203 7.05271 0.020692 -0.000867 -0.003330 3.69815 2.01548 3.10672 -0.006895 0.003472 0.004688 15.26716 2.01548 6.23006 0.006895 0.003472 -0.004688 25.21074 6.01513 6.12298 0.006895 -0.003472 -0.004688 13.64173 6.01513 2.99964 -0.006895 -0.003472 0.004688 22.64703 3.19647 2.50076 0.015110 0.009942 0.004773 16.20544 3.19647 6.62185 -0.015110 0.009942 -0.004773 6.26186 4.83415 6.72893 -0.015110 -0.009942 -0.004773 12.70345 4.83415 2.60784 0.015110 -0.009942 0.004773 13.23799 0.00000 7.59200 -0.009253 -0.000000 -0.000822 5.72732 0.00000 1.74477 0.009253 0.000000 0.000822 12.26638 0.00000 8.87111 0.001484 -0.000000 -0.005268 6.69893 0.00000 0.46567 -0.001484 0.000000 0.005268 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7412285162 eV energy without entropy= -689.7412285162 energy(sigma->0) = -689.74122852 d Force = 0.5600279E-03[-0.412E-04, 0.116E-02] d Energy = 0.6875362E-03-0.128E-03 d Force = 0.1823476E+01[ 0.183E+01, 0.182E+01] d Ewald = 0.1095938E+01 0.728E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3907577E-03 (-0.1003640E-01) number of electron 560.0000021 magnetization augmentation part 35.0871477 magnetization free energy = -0.677366854648E+03 energy without entropy= -0.677366854648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1789384E-03 (-0.2530731E-03) number of electron 560.0000021 magnetization augmentation part 35.0884294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0003 1.0003 free energy = -0.677367033587E+03 energy without entropy= -0.677367033587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3313846E-04 (-0.5779012E-05) number of electron 560.0000021 magnetization augmentation part 35.0890175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5290 1.0619 1.9961 free energy = -0.677367000448E+03 energy without entropy= -0.677367000448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1111962E-04 (-0.4374919E-05) number of electron 560.0000021 magnetization augmentation part 35.0890421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4759 2.3261 1.0509 1.0509 free energy = -0.677366989329E+03 energy without entropy= -0.677366989329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.1087465E-06 (-0.5879309E-06) number of electron 560.0000021 magnetization augmentation part 35.0890421 magnetization free energy = -0.677366989437E+03 energy without entropy= -0.677366989437E+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 -35.4927 2 -35.4927 3 -35.1105 4 -35.1105 5 -35.0334 6 -35.0334 7 -35.0334 8 -35.0334 9 -39.1256 10 -39.1680 11 -39.0442 12 -39.0442 13 -39.0298 14 -39.0298 15 -39.0298 16 -39.0298 17 -95.1356 18 -95.1356 19 -95.1356 20 -95.1356 21 -94.8448 22 -94.8448 23 -94.8448 24 -94.8448 25 -93.8653 26 -93.8653 27 -93.3235 28 -93.3235 29 -93.2298 30 -93.2298 31 -93.2298 32 -93.2298 33 -74.4110 34 -74.4110 35 -74.4110 36 -74.4110 37 -74.6351 38 -74.6351 39 -74.6351 40 -74.6351 41 -74.6185 42 -74.6185 43 -74.6185 44 -74.6185 45 -74.8201 46 -74.8201 47 -74.8201 48 -74.8201 49 -74.5789 50 -74.5789 51 -74.5789 52 -74.5789 53 -74.5067 54 -74.5067 55 -74.5067 56 -74.5067 57 -74.7038 58 -74.7038 59 -74.7038 60 -74.7038 61 -74.1679 62 -74.1679 63 -74.1679 64 -74.1679 65 -75.2051 66 -75.2051 67 -74.8721 68 -74.8721 69 -75.0915 70 -75.0915 71 -75.0915 72 -75.0915 73 -74.8290 74 -74.8290 75 -74.8290 76 -74.8290 77 -75.3496 78 -75.3496 79 -75.3496 80 -75.3496 81 -75.1048 82 -75.1048 83 -75.1048 84 -75.1048 85 -75.0652 86 -75.0652 87 -38.7140 88 -38.7140 89 -39.1234 90 -39.1234 91 -38.0140 92 -38.0140 93 -38.9536 94 -38.9536 95 -38.2401 96 -38.2401 97 -38.2401 98 -38.2401 99 -38.5629 100 -38.5629 101 -38.5629 102 -38.5629 103 -38.2238 104 -38.2238 105 -38.2238 106 -38.2238 107 -38.4695 108 -38.4695 109 -38.4695 110 -38.4695 111 -39.0943 112 -39.0943 113 -39.0943 114 -39.0943 115 -38.8228 116 -38.8228 117 -38.8228 118 -38.8228 119 -38.6036 120 -38.6036 121 -38.6036 122 -38.6036 123 -38.4402 124 -38.4402 125 -38.4402 126 -38.4402 127 -38.5692 128 -38.5692 129 -38.7391 130 -38.7391 E-fermi : -0.2402 XC(G=0): -8.5449 alpha+bet : -7.7321 Fermi energy: -0.2402395555 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2099 2.00000 2 -28.2099 2.00000 3 -27.8460 2.00000 4 -27.8459 2.00000 5 -27.7639 2.00000 6 -27.7639 2.00000 7 -27.7576 2.00000 8 -27.7575 2.00000 9 -23.5642 2.00000 10 -23.5555 2.00000 11 -23.4985 2.00000 12 -23.4957 2.00000 13 -23.2474 2.00000 14 -23.2417 2.00000 15 -23.1873 2.00000 16 -23.1828 2.00000 17 -20.1133 2.00000 18 -20.0824 2.00000 19 -20.0584 2.00000 20 -20.0270 2.00000 21 -19.9250 2.00000 22 -19.9038 2.00000 23 -19.8830 2.00000 24 -19.8796 2.00000 25 -19.8514 2.00000 26 -19.8296 2.00000 27 -19.7830 2.00000 28 -19.7811 2.00000 29 -19.7059 2.00000 30 -19.7023 2.00000 31 -19.6751 2.00000 32 -19.6652 2.00000 33 -19.6600 2.00000 34 -19.6468 2.00000 35 -19.6360 2.00000 36 -19.6258 2.00000 37 -19.4149 2.00000 38 -19.3766 2.00000 39 -19.3694 2.00000 40 -19.3573 2.00000 41 -19.3258 2.00000 42 -19.3256 2.00000 43 -19.2986 2.00000 44 -19.2946 2.00000 45 -19.2844 2.00000 46 -19.2778 2.00000 47 -19.2267 2.00000 48 -19.2188 2.00000 49 -19.1938 2.00000 50 -19.1562 2.00000 51 -19.0954 2.00000 52 -19.0710 2.00000 53 -19.0658 2.00000 54 -19.0559 2.00000 55 -19.0121 2.00000 56 -19.0104 2.00000 57 -19.0076 2.00000 58 -18.9936 2.00000 59 -18.9549 2.00000 60 -18.9352 2.00000 61 -18.8982 2.00000 62 -18.8747 2.00000 63 -13.5236 2.00000 64 -13.5222 2.00000 65 -12.9848 2.00000 66 -12.9798 2.00000 67 -12.9067 2.00000 68 -12.9045 2.00000 69 -12.8491 2.00000 70 -12.8463 2.00000 71 -11.7116 2.00000 72 -11.7116 2.00000 73 -11.7112 2.00000 74 -11.7094 2.00000 75 -11.6843 2.00000 76 -11.6842 2.00000 77 -11.3808 2.00000 78 -11.3752 2.00000 79 -11.3531 2.00000 80 -11.3530 2.00000 81 -11.3476 2.00000 82 -11.3461 2.00000 83 -11.3327 2.00000 84 -11.3325 2.00000 85 -11.3063 2.00000 86 -11.3043 2.00000 87 -11.2791 2.00000 88 -11.2749 2.00000 89 -11.2527 2.00000 90 -11.2500 2.00000 91 -11.2493 2.00000 92 -11.2474 2.00000 93 -11.2381 2.00000 94 -11.2360 2.00000 95 -9.6017 2.00000 96 -9.4335 2.00000 97 -9.3965 2.00000 98 -9.2324 2.00000 99 -9.2308 2.00000 100 -8.9951 2.00000 101 -8.9872 2.00000 102 -8.8375 2.00000 103 -8.1574 2.00000 104 -8.0190 2.00000 105 -7.9542 2.00000 106 -7.8632 2.00000 107 -7.8562 2.00000 108 -7.8245 2.00000 109 -7.7767 2.00000 110 -7.7500 2.00000 111 -7.7360 2.00000 112 -7.6528 2.00000 113 -7.6294 2.00000 114 -7.5990 2.00000 115 -7.5958 2.00000 116 -7.5791 2.00000 117 -7.5321 2.00000 118 -7.4933 2.00000 119 -7.4625 2.00000 120 -7.4499 2.00000 121 -7.3914 2.00000 122 -7.3181 2.00000 123 -7.3049 2.00000 124 -7.2044 2.00000 125 -7.1335 2.00000 126 -7.1179 2.00000 127 -7.0967 2.00000 128 -7.0083 2.00000 129 -6.9200 2.00000 130 -6.8738 2.00000 131 -6.7776 2.00000 132 -6.7719 2.00000 133 -6.7479 2.00000 134 -6.7222 2.00000 135 -6.6784 2.00000 136 -6.6420 2.00000 137 -6.5156 2.00000 138 -6.5145 2.00000 139 -6.5121 2.00000 140 -6.3888 2.00000 141 -6.3672 2.00000 142 -6.3628 2.00000 143 -6.2421 2.00000 144 -6.2334 2.00000 145 -6.0812 2.00000 146 -6.0777 2.00000 147 -5.8899 2.00000 148 -5.8498 2.00000 149 -5.4954 2.00000 150 -5.4607 2.00000 151 -5.3223 2.00000 152 -5.3022 2.00000 153 -5.0924 2.00000 154 -5.0388 2.00000 155 -5.0262 2.00000 156 -4.9830 2.00000 157 -4.9688 2.00000 158 -4.8152 2.00000 159 -4.7303 2.00000 160 -4.7120 2.00000 161 -4.7050 2.00000 162 -4.6061 2.00000 163 -4.5811 2.00000 164 -4.5478 2.00000 165 -4.4777 2.00000 166 -4.4486 2.00000 167 -4.2909 2.00000 168 -4.2776 2.00000 169 -3.9405 2.00000 170 -3.8536 2.00000 171 -3.8317 2.00000 172 -3.7976 2.00000 173 -3.7588 2.00000 174 -3.7304 2.00000 175 -3.6575 2.00000 176 -3.6179 2.00000 177 -3.6151 2.00000 178 -3.5790 2.00000 179 -3.5416 2.00000 180 -3.4924 2.00000 181 -3.4035 2.00000 182 -3.3905 2.00000 183 -3.3857 2.00000 184 -3.3774 2.00000 185 -3.3345 2.00000 186 -3.3195 2.00000 187 -3.2975 2.00000 188 -3.2663 2.00000 189 -3.2596 2.00000 190 -3.2372 2.00000 191 -3.1821 2.00000 192 -3.1324 2.00000 193 -3.1145 2.00000 194 -3.0948 2.00000 195 -3.0524 2.00000 196 -2.9863 2.00000 197 -2.9693 2.00000 198 -2.9610 2.00000 199 -2.9448 2.00000 200 -2.8893 2.00000 201 -2.8736 2.00000 202 -2.8069 2.00000 203 -2.7309 2.00000 204 -2.7292 2.00000 205 -2.7154 2.00000 206 -2.6843 2.00000 207 -2.6703 2.00000 208 -2.6541 2.00000 209 -2.5404 2.00000 210 -2.5227 2.00000 211 -2.4382 2.00000 212 -2.4043 2.00000 213 -2.4002 2.00000 214 -2.3952 2.00000 215 -2.3479 2.00000 216 -2.3337 2.00000 217 -2.3160 2.00000 218 -2.2463 2.00000 219 -2.2317 2.00000 220 -2.1550 2.00000 221 -2.0791 2.00000 222 -2.0698 2.00000 223 -2.0612 2.00000 224 -1.9247 2.00000 225 -1.9239 2.00000 226 -1.9106 2.00000 227 -1.8949 2.00000 228 -1.8750 2.00000 229 -1.6854 2.00000 230 -1.6853 2.00000 231 -1.6798 2.00000 232 -1.6640 2.00000 233 -1.6276 2.00000 234 -1.6194 2.00000 235 -1.5671 2.00000 236 -1.5277 2.00000 237 -1.4331 2.00000 238 -1.4206 2.00000 239 -1.4102 2.00000 240 -1.3559 2.00000 241 -1.3246 2.00000 242 -1.3153 2.00000 243 -1.3108 2.00000 244 -1.3056 2.00000 245 -1.2685 2.00000 246 -1.2222 2.00000 247 -1.2205 2.00000 248 -1.1985 2.00000 249 -1.1968 2.00000 250 -1.1808 2.00000 251 -1.1451 2.00000 252 -1.1079 2.00000 253 -1.1021 2.00000 254 -1.0857 2.00000 255 -1.0765 2.00000 256 -1.0612 2.00000 257 -1.0411 2.00000 258 -1.0299 2.00000 259 -1.0135 2.00000 260 -1.0039 2.00000 261 -0.9915 2.00000 262 -0.9832 2.00000 263 -0.9828 2.00000 264 -0.9816 2.00000 265 -0.9677 2.00000 266 -0.9536 2.00000 267 -0.8974 2.00000 268 -0.8937 2.00000 269 -0.8685 2.00000 270 -0.8491 2.00000 271 -0.8076 2.00000 272 -0.8062 2.00000 273 -0.8022 2.00000 274 -0.7716 2.00000 275 -0.7002 2.00000 276 -0.6947 2.00000 277 -0.6939 2.00000 278 -0.6931 2.00000 279 -0.4973 2.00000 280 -0.4868 2.00000 281 4.4649 0.00000 282 5.5968 0.00000 283 5.7852 0.00000 284 6.0852 0.00000 285 6.1961 0.00000 286 6.3717 0.00000 287 6.4281 0.00000 288 6.5013 0.00000 289 6.6370 0.00000 290 6.7234 0.00000 291 6.8412 0.00000 292 6.9216 0.00000 293 6.9942 0.00000 294 7.0187 0.00000 295 7.1576 0.00000 296 7.1809 0.00000 297 7.1936 0.00000 298 7.2622 0.00000 299 7.4052 0.00000 300 7.4805 0.00000 301 7.4891 0.00000 302 7.5011 0.00000 303 7.5838 0.00000 304 7.5871 0.00000 305 7.5972 0.00000 306 7.6274 0.00000 307 7.6311 0.00000 308 7.7288 0.00000 309 7.7768 0.00000 310 7.7923 0.00000 311 7.8286 0.00000 312 7.8305 0.00000 313 7.8512 0.00000 314 7.9367 0.00000 315 7.9444 0.00000 316 7.9490 0.00000 317 8.0030 0.00000 318 8.0063 0.00000 319 8.0220 0.00000 320 8.0720 0.00000 321 8.0806 0.00000 322 8.1223 0.00000 323 8.1548 0.00000 324 8.2272 0.00000 325 8.2670 0.00000 326 8.2688 0.00000 327 8.2779 0.00000 328 8.2928 0.00000 329 8.3704 0.00000 330 8.4165 0.00000 331 8.4588 0.00000 332 8.4963 0.00000 333 8.5022 0.00000 334 8.5249 0.00000 335 8.5273 0.00000 336 8.5806 0.00000 337 8.6030 0.00000 338 8.6081 0.00000 339 8.7106 0.00000 340 8.7279 0.00000 341 8.7357 0.00000 342 8.7436 0.00000 343 8.7757 0.00000 344 8.8042 0.00000 345 8.8218 0.00000 346 8.8645 0.00000 347 8.9036 0.00000 348 8.9476 0.00000 349 8.9563 0.00000 350 9.0358 0.00000 351 9.0494 0.00000 352 9.0508 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2099 2.00000 2 -28.2099 2.00000 3 -27.8459 2.00000 4 -27.8459 2.00000 5 -27.7639 2.00000 6 -27.7639 2.00000 7 -27.7575 2.00000 8 -27.7575 2.00000 9 -23.5635 2.00000 10 -23.5563 2.00000 11 -23.4993 2.00000 12 -23.4948 2.00000 13 -23.2478 2.00000 14 -23.2413 2.00000 15 -23.1869 2.00000 16 -23.1833 2.00000 17 -20.1131 2.00000 18 -20.0820 2.00000 19 -20.0587 2.00000 20 -20.0278 2.00000 21 -19.9231 2.00000 22 -19.9029 2.00000 23 -19.8831 2.00000 24 -19.8811 2.00000 25 -19.8518 2.00000 26 -19.8296 2.00000 27 -19.7831 2.00000 28 -19.7821 2.00000 29 -19.7042 2.00000 30 -19.7037 2.00000 31 -19.6789 2.00000 32 -19.6626 2.00000 33 -19.6579 2.00000 34 -19.6439 2.00000 35 -19.6405 2.00000 36 -19.6247 2.00000 37 -19.4123 2.00000 38 -19.3790 2.00000 39 -19.3695 2.00000 40 -19.3588 2.00000 41 -19.3306 2.00000 42 -19.3211 2.00000 43 -19.2979 2.00000 44 -19.2956 2.00000 45 -19.2841 2.00000 46 -19.2752 2.00000 47 -19.2336 2.00000 48 -19.2147 2.00000 49 -19.1867 2.00000 50 -19.1615 2.00000 51 -19.0946 2.00000 52 -19.0713 2.00000 53 -19.0655 2.00000 54 -19.0568 2.00000 55 -19.0127 2.00000 56 -19.0099 2.00000 57 -19.0078 2.00000 58 -18.9930 2.00000 59 -18.9550 2.00000 60 -18.9350 2.00000 61 -18.8982 2.00000 62 -18.8749 2.00000 63 -13.5229 2.00000 64 -13.5229 2.00000 65 -12.9826 2.00000 66 -12.9821 2.00000 67 -12.9058 2.00000 68 -12.9055 2.00000 69 -12.8477 2.00000 70 -12.8473 2.00000 71 -11.7119 2.00000 72 -11.7115 2.00000 73 -11.7106 2.00000 74 -11.7099 2.00000 75 -11.6843 2.00000 76 -11.6842 2.00000 77 -11.3786 2.00000 78 -11.3784 2.00000 79 -11.3542 2.00000 80 -11.3541 2.00000 81 -11.3441 2.00000 82 -11.3439 2.00000 83 -11.3346 2.00000 84 -11.3340 2.00000 85 -11.3051 2.00000 86 -11.3050 2.00000 87 -11.2769 2.00000 88 -11.2768 2.00000 89 -11.2515 2.00000 90 -11.2511 2.00000 91 -11.2489 2.00000 92 -11.2487 2.00000 93 -11.2369 2.00000 94 -11.2369 2.00000 95 -9.5905 2.00000 96 -9.4624 2.00000 97 -9.3817 2.00000 98 -9.2648 2.00000 99 -9.1711 2.00000 100 -9.0470 2.00000 101 -8.9567 2.00000 102 -8.8423 2.00000 103 -8.1482 2.00000 104 -8.0208 2.00000 105 -7.9821 2.00000 106 -7.8623 2.00000 107 -7.8390 2.00000 108 -7.8215 2.00000 109 -7.7688 2.00000 110 -7.7682 2.00000 111 -7.6982 2.00000 112 -7.6945 2.00000 113 -7.6126 2.00000 114 -7.5987 2.00000 115 -7.5753 2.00000 116 -7.5660 2.00000 117 -7.5297 2.00000 118 -7.5249 2.00000 119 -7.4576 2.00000 120 -7.4484 2.00000 121 -7.3800 2.00000 122 -7.3225 2.00000 123 -7.2798 2.00000 124 -7.2206 2.00000 125 -7.1481 2.00000 126 -7.1274 2.00000 127 -7.0998 2.00000 128 -7.0841 2.00000 129 -6.8586 2.00000 130 -6.8444 2.00000 131 -6.8110 2.00000 132 -6.7729 2.00000 133 -6.7374 2.00000 134 -6.6844 2.00000 135 -6.6793 2.00000 136 -6.6386 2.00000 137 -6.5625 2.00000 138 -6.5206 2.00000 139 -6.4940 2.00000 140 -6.3853 2.00000 141 -6.3742 2.00000 142 -6.3617 2.00000 143 -6.2375 2.00000 144 -6.2354 2.00000 145 -6.0876 2.00000 146 -6.0693 2.00000 147 -5.8819 2.00000 148 -5.8583 2.00000 149 -5.4847 2.00000 150 -5.4676 2.00000 151 -5.3426 2.00000 152 -5.2987 2.00000 153 -5.0695 2.00000 154 -5.0536 2.00000 155 -5.0289 2.00000 156 -4.9813 2.00000 157 -4.9061 2.00000 158 -4.8703 2.00000 159 -4.7325 2.00000 160 -4.7285 2.00000 161 -4.6438 2.00000 162 -4.6257 2.00000 163 -4.5749 2.00000 164 -4.5602 2.00000 165 -4.4763 2.00000 166 -4.4685 2.00000 167 -4.2987 2.00000 168 -4.2736 2.00000 169 -3.9505 2.00000 170 -3.8683 2.00000 171 -3.8104 2.00000 172 -3.7949 2.00000 173 -3.7541 2.00000 174 -3.7277 2.00000 175 -3.6754 2.00000 176 -3.6571 2.00000 177 -3.5802 2.00000 178 -3.5737 2.00000 179 -3.5444 2.00000 180 -3.5126 2.00000 181 -3.3958 2.00000 182 -3.3944 2.00000 183 -3.3716 2.00000 184 -3.3624 2.00000 185 -3.3164 2.00000 186 -3.3161 2.00000 187 -3.3000 2.00000 188 -3.2894 2.00000 189 -3.2518 2.00000 190 -3.2354 2.00000 191 -3.1900 2.00000 192 -3.1155 2.00000 193 -3.1086 2.00000 194 -3.0808 2.00000 195 -3.0559 2.00000 196 -3.0194 2.00000 197 -3.0115 2.00000 198 -2.9640 2.00000 199 -2.9260 2.00000 200 -2.8669 2.00000 201 -2.8396 2.00000 202 -2.8271 2.00000 203 -2.7224 2.00000 204 -2.7216 2.00000 205 -2.7036 2.00000 206 -2.6897 2.00000 207 -2.6741 2.00000 208 -2.6587 2.00000 209 -2.5497 2.00000 210 -2.5162 2.00000 211 -2.4281 2.00000 212 -2.4257 2.00000 213 -2.3784 2.00000 214 -2.3756 2.00000 215 -2.3447 2.00000 216 -2.3337 2.00000 217 -2.3299 2.00000 218 -2.2836 2.00000 219 -2.2364 2.00000 220 -2.1345 2.00000 221 -2.0848 2.00000 222 -2.0684 2.00000 223 -2.0526 2.00000 224 -1.9345 2.00000 225 -1.9291 2.00000 226 -1.9047 2.00000 227 -1.8964 2.00000 228 -1.8840 2.00000 229 -1.6848 2.00000 230 -1.6813 2.00000 231 -1.6682 2.00000 232 -1.6523 2.00000 233 -1.6459 2.00000 234 -1.5975 2.00000 235 -1.5511 2.00000 236 -1.5483 2.00000 237 -1.4431 2.00000 238 -1.4290 2.00000 239 -1.4054 2.00000 240 -1.3469 2.00000 241 -1.3461 2.00000 242 -1.3209 2.00000 243 -1.2950 2.00000 244 -1.2891 2.00000 245 -1.2615 2.00000 246 -1.2378 2.00000 247 -1.2248 2.00000 248 -1.2248 2.00000 249 -1.1876 2.00000 250 -1.1570 2.00000 251 -1.1480 2.00000 252 -1.1162 2.00000 253 -1.1111 2.00000 254 -1.1045 2.00000 255 -1.0689 2.00000 256 -1.0667 2.00000 257 -1.0599 2.00000 258 -1.0206 2.00000 259 -1.0106 2.00000 260 -0.9983 2.00000 261 -0.9936 2.00000 262 -0.9751 2.00000 263 -0.9678 2.00000 264 -0.9651 2.00000 265 -0.9427 2.00000 266 -0.9273 2.00000 267 -0.9187 2.00000 268 -0.9018 2.00000 269 -0.8799 2.00000 270 -0.8587 2.00000 271 -0.8391 2.00000 272 -0.8071 2.00000 273 -0.8050 2.00000 274 -0.7668 2.00000 275 -0.7126 2.00000 276 -0.7067 2.00000 277 -0.6951 2.00000 278 -0.6445 2.00000 279 -0.5061 2.00000 280 -0.4952 2.00000 281 4.8095 0.00000 282 4.9840 0.00000 283 5.8957 0.00000 284 5.9675 0.00000 285 6.2310 0.00000 286 6.4100 0.00000 287 6.4464 0.00000 288 6.5556 0.00000 289 6.6924 0.00000 290 6.8054 0.00000 291 6.9255 0.00000 292 7.0172 0.00000 293 7.0701 0.00000 294 7.0903 0.00000 295 7.1026 0.00000 296 7.2257 0.00000 297 7.2324 0.00000 298 7.3397 0.00000 299 7.3518 0.00000 300 7.3656 0.00000 301 7.4312 0.00000 302 7.4476 0.00000 303 7.5447 0.00000 304 7.6008 0.00000 305 7.6147 0.00000 306 7.6447 0.00000 307 7.6883 0.00000 308 7.6981 0.00000 309 7.7157 0.00000 310 7.7699 0.00000 311 7.7885 0.00000 312 7.8129 0.00000 313 7.8386 0.00000 314 7.8641 0.00000 315 7.8895 0.00000 316 7.9411 0.00000 317 7.9641 0.00000 318 8.0171 0.00000 319 8.0417 0.00000 320 8.0664 0.00000 321 8.1052 0.00000 322 8.1467 0.00000 323 8.1610 0.00000 324 8.2051 0.00000 325 8.2676 0.00000 326 8.2762 0.00000 327 8.2978 0.00000 328 8.3134 0.00000 329 8.3646 0.00000 330 8.3762 0.00000 331 8.3926 0.00000 332 8.4461 0.00000 333 8.4802 0.00000 334 8.5180 0.00000 335 8.5574 0.00000 336 8.6075 0.00000 337 8.6107 0.00000 338 8.6527 0.00000 339 8.6750 0.00000 340 8.7407 0.00000 341 8.7552 0.00000 342 8.7581 0.00000 343 8.7816 0.00000 344 8.8052 0.00000 345 8.8239 0.00000 346 8.8590 0.00000 347 8.9348 0.00000 348 8.9677 0.00000 349 8.9762 0.00000 350 9.0037 0.00000 351 9.0170 0.00000 352 9.0641 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2099 2.00000 2 -28.2099 2.00000 3 -27.8460 2.00000 4 -27.8459 2.00000 5 -27.7639 2.00000 6 -27.7639 2.00000 7 -27.7576 2.00000 8 -27.7575 2.00000 9 -23.5628 2.00000 10 -23.5570 2.00000 11 -23.5001 2.00000 12 -23.4941 2.00000 13 -23.2483 2.00000 14 -23.2408 2.00000 15 -23.1864 2.00000 16 -23.1837 2.00000 17 -20.1134 2.00000 18 -20.0821 2.00000 19 -20.0582 2.00000 20 -20.0273 2.00000 21 -19.9214 2.00000 22 -19.9035 2.00000 23 -19.8837 2.00000 24 -19.8819 2.00000 25 -19.8525 2.00000 26 -19.8287 2.00000 27 -19.7850 2.00000 28 -19.7813 2.00000 29 -19.7051 2.00000 30 -19.7024 2.00000 31 -19.6816 2.00000 32 -19.6599 2.00000 33 -19.6546 2.00000 34 -19.6467 2.00000 35 -19.6419 2.00000 36 -19.6235 2.00000 37 -19.4093 2.00000 38 -19.3811 2.00000 39 -19.3697 2.00000 40 -19.3600 2.00000 41 -19.3358 2.00000 42 -19.3167 2.00000 43 -19.3003 2.00000 44 -19.2925 2.00000 45 -19.2844 2.00000 46 -19.2736 2.00000 47 -19.2399 2.00000 48 -19.2073 2.00000 49 -19.1824 2.00000 50 -19.1676 2.00000 51 -19.0953 2.00000 52 -19.0710 2.00000 53 -19.0655 2.00000 54 -19.0566 2.00000 55 -19.0131 2.00000 56 -19.0097 2.00000 57 -19.0080 2.00000 58 -18.9922 2.00000 59 -18.9551 2.00000 60 -18.9349 2.00000 61 -18.8982 2.00000 62 -18.8751 2.00000 63 -13.5235 2.00000 64 -13.5223 2.00000 65 -12.9845 2.00000 66 -12.9802 2.00000 67 -12.9062 2.00000 68 -12.9047 2.00000 69 -12.8493 2.00000 70 -12.8458 2.00000 71 -11.7121 2.00000 72 -11.7113 2.00000 73 -11.7105 2.00000 74 -11.7100 2.00000 75 -11.6844 2.00000 76 -11.6841 2.00000 77 -11.3805 2.00000 78 -11.3755 2.00000 79 -11.3534 2.00000 80 -11.3527 2.00000 81 -11.3482 2.00000 82 -11.3455 2.00000 83 -11.3334 2.00000 84 -11.3322 2.00000 85 -11.3059 2.00000 86 -11.3052 2.00000 87 -11.2792 2.00000 88 -11.2746 2.00000 89 -11.2531 2.00000 90 -11.2500 2.00000 91 -11.2494 2.00000 92 -11.2470 2.00000 93 -11.2382 2.00000 94 -11.2360 2.00000 95 -9.6016 2.00000 96 -9.4276 2.00000 97 -9.3877 2.00000 98 -9.2455 2.00000 99 -9.2073 2.00000 100 -9.0302 2.00000 101 -9.0193 2.00000 102 -8.7914 2.00000 103 -8.1499 2.00000 104 -8.0264 2.00000 105 -7.9694 2.00000 106 -7.8721 2.00000 107 -7.8570 2.00000 108 -7.8191 2.00000 109 -7.7729 2.00000 110 -7.7550 2.00000 111 -7.7442 2.00000 112 -7.6173 2.00000 113 -7.6094 2.00000 114 -7.6078 2.00000 115 -7.5899 2.00000 116 -7.5724 2.00000 117 -7.5237 2.00000 118 -7.5060 2.00000 119 -7.4602 2.00000 120 -7.4339 2.00000 121 -7.3760 2.00000 122 -7.3501 2.00000 123 -7.3247 2.00000 124 -7.2261 2.00000 125 -7.1245 2.00000 126 -7.1114 2.00000 127 -7.1015 2.00000 128 -7.0293 2.00000 129 -6.9521 2.00000 130 -6.8821 2.00000 131 -6.7500 2.00000 132 -6.7446 2.00000 133 -6.7389 2.00000 134 -6.6900 2.00000 135 -6.6597 2.00000 136 -6.6526 2.00000 137 -6.5721 2.00000 138 -6.5258 2.00000 139 -6.5010 2.00000 140 -6.3794 2.00000 141 -6.3733 2.00000 142 -6.3545 2.00000 143 -6.2463 2.00000 144 -6.2298 2.00000 145 -6.0968 2.00000 146 -6.0579 2.00000 147 -5.8740 2.00000 148 -5.8670 2.00000 149 -5.5164 2.00000 150 -5.4171 2.00000 151 -5.3636 2.00000 152 -5.2956 2.00000 153 -5.0897 2.00000 154 -5.0617 2.00000 155 -4.9873 2.00000 156 -4.9869 2.00000 157 -4.9280 2.00000 158 -4.8244 2.00000 159 -4.7753 2.00000 160 -4.7198 2.00000 161 -4.6425 2.00000 162 -4.6221 2.00000 163 -4.6089 2.00000 164 -4.5137 2.00000 165 -4.4884 2.00000 166 -4.4764 2.00000 167 -4.3030 2.00000 168 -4.2708 2.00000 169 -3.9654 2.00000 170 -3.8450 2.00000 171 -3.8325 2.00000 172 -3.7902 2.00000 173 -3.7531 2.00000 174 -3.7470 2.00000 175 -3.6502 2.00000 176 -3.6277 2.00000 177 -3.6114 2.00000 178 -3.5578 2.00000 179 -3.5356 2.00000 180 -3.5289 2.00000 181 -3.4276 2.00000 182 -3.3960 2.00000 183 -3.3679 2.00000 184 -3.3614 2.00000 185 -3.3285 2.00000 186 -3.3078 2.00000 187 -3.2914 2.00000 188 -3.2812 2.00000 189 -3.2425 2.00000 190 -3.2284 2.00000 191 -3.1922 2.00000 192 -3.1467 2.00000 193 -3.1191 2.00000 194 -3.0689 2.00000 195 -3.0444 2.00000 196 -3.0097 2.00000 197 -2.9913 2.00000 198 -2.9485 2.00000 199 -2.9317 2.00000 200 -2.8621 2.00000 201 -2.8546 2.00000 202 -2.8016 2.00000 203 -2.7325 2.00000 204 -2.7231 2.00000 205 -2.7194 2.00000 206 -2.6901 2.00000 207 -2.6812 2.00000 208 -2.6434 2.00000 209 -2.5613 2.00000 210 -2.5100 2.00000 211 -2.4522 2.00000 212 -2.4138 2.00000 213 -2.3737 2.00000 214 -2.3623 2.00000 215 -2.3494 2.00000 216 -2.3470 2.00000 217 -2.3331 2.00000 218 -2.2314 2.00000 219 -2.2240 2.00000 220 -2.1712 2.00000 221 -2.0784 2.00000 222 -2.0649 2.00000 223 -2.0627 2.00000 224 -1.9422 2.00000 225 -1.9352 2.00000 226 -1.9203 2.00000 227 -1.8997 2.00000 228 -1.8757 2.00000 229 -1.6851 2.00000 230 -1.6719 2.00000 231 -1.6704 2.00000 232 -1.6566 2.00000 233 -1.6452 2.00000 234 -1.5966 2.00000 235 -1.5463 2.00000 236 -1.5449 2.00000 237 -1.4457 2.00000 238 -1.4240 2.00000 239 -1.4114 2.00000 240 -1.3748 2.00000 241 -1.3512 2.00000 242 -1.3064 2.00000 243 -1.2986 2.00000 244 -1.2980 2.00000 245 -1.2630 2.00000 246 -1.2456 2.00000 247 -1.2042 2.00000 248 -1.2000 2.00000 249 -1.1985 2.00000 250 -1.1598 2.00000 251 -1.1494 2.00000 252 -1.1220 2.00000 253 -1.1132 2.00000 254 -1.0963 2.00000 255 -1.0714 2.00000 256 -1.0445 2.00000 257 -1.0437 2.00000 258 -1.0347 2.00000 259 -1.0164 2.00000 260 -1.0144 2.00000 261 -1.0109 2.00000 262 -0.9962 2.00000 263 -0.9560 2.00000 264 -0.9522 2.00000 265 -0.9405 2.00000 266 -0.9244 2.00000 267 -0.9241 2.00000 268 -0.8836 2.00000 269 -0.8645 2.00000 270 -0.8483 2.00000 271 -0.8482 2.00000 272 -0.8293 2.00000 273 -0.8067 2.00000 274 -0.7672 2.00000 275 -0.7167 2.00000 276 -0.7057 2.00000 277 -0.6940 2.00000 278 -0.6518 2.00000 279 -0.5031 2.00000 280 -0.4881 2.00000 281 4.9946 0.00000 282 5.1807 0.00000 283 5.2600 0.00000 284 5.7761 0.00000 285 6.3491 0.00000 286 6.4334 0.00000 287 6.6513 0.00000 288 6.7102 0.00000 289 6.7789 0.00000 290 6.8841 0.00000 291 6.9069 0.00000 292 6.9419 0.00000 293 7.0633 0.00000 294 7.1665 0.00000 295 7.1779 0.00000 296 7.1873 0.00000 297 7.2196 0.00000 298 7.2821 0.00000 299 7.2958 0.00000 300 7.3482 0.00000 301 7.4121 0.00000 302 7.5327 0.00000 303 7.5670 0.00000 304 7.5865 0.00000 305 7.6407 0.00000 306 7.6739 0.00000 307 7.6743 0.00000 308 7.7165 0.00000 309 7.7256 0.00000 310 7.7341 0.00000 311 7.8125 0.00000 312 7.8207 0.00000 313 7.8260 0.00000 314 7.8693 0.00000 315 7.8770 0.00000 316 7.9124 0.00000 317 7.9533 0.00000 318 7.9538 0.00000 319 7.9690 0.00000 320 8.0622 0.00000 321 8.0667 0.00000 322 8.0990 0.00000 323 8.1995 0.00000 324 8.2474 0.00000 325 8.2548 0.00000 326 8.2644 0.00000 327 8.2929 0.00000 328 8.3037 0.00000 329 8.4079 0.00000 330 8.4321 0.00000 331 8.4406 0.00000 332 8.4967 0.00000 333 8.5275 0.00000 334 8.5299 0.00000 335 8.5456 0.00000 336 8.5540 0.00000 337 8.6033 0.00000 338 8.6034 0.00000 339 8.6584 0.00000 340 8.6630 0.00000 341 8.7041 0.00000 342 8.7139 0.00000 343 8.7427 0.00000 344 8.8408 0.00000 345 8.8467 0.00000 346 8.8557 0.00000 347 8.8666 0.00000 348 8.8880 0.00000 349 8.9325 0.00000 350 9.0179 0.00000 351 9.0258 0.00000 352 9.0305 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2099 2.00000 2 -28.2099 2.00000 3 -27.8460 2.00000 4 -27.8459 2.00000 5 -27.7639 2.00000 6 -27.7639 2.00000 7 -27.7576 2.00000 8 -27.7575 2.00000 9 -23.5640 2.00000 10 -23.5553 2.00000 11 -23.4984 2.00000 12 -23.4956 2.00000 13 -23.2477 2.00000 14 -23.2421 2.00000 15 -23.1875 2.00000 16 -23.1830 2.00000 17 -20.1193 2.00000 18 -20.0776 2.00000 19 -20.0711 2.00000 20 -20.0143 2.00000 21 -19.9211 2.00000 22 -19.9089 2.00000 23 -19.8793 2.00000 24 -19.8782 2.00000 25 -19.8442 2.00000 26 -19.8363 2.00000 27 -19.7831 2.00000 28 -19.7797 2.00000 29 -19.7052 2.00000 30 -19.7021 2.00000 31 -19.6807 2.00000 32 -19.6735 2.00000 33 -19.6583 2.00000 34 -19.6464 2.00000 35 -19.6404 2.00000 36 -19.6133 2.00000 37 -19.4102 2.00000 38 -19.3756 2.00000 39 -19.3709 2.00000 40 -19.3566 2.00000 41 -19.3261 2.00000 42 -19.3257 2.00000 43 -19.2992 2.00000 44 -19.2959 2.00000 45 -19.2835 2.00000 46 -19.2711 2.00000 47 -19.2275 2.00000 48 -19.2160 2.00000 49 -19.1979 2.00000 50 -19.1599 2.00000 51 -19.0938 2.00000 52 -19.0737 2.00000 53 -19.0671 2.00000 54 -19.0569 2.00000 55 -19.0122 2.00000 56 -19.0112 2.00000 57 -19.0109 2.00000 58 -18.9936 2.00000 59 -18.9543 2.00000 60 -18.9346 2.00000 61 -18.8983 2.00000 62 -18.8749 2.00000 63 -13.5257 2.00000 64 -13.5252 2.00000 65 -12.9865 2.00000 66 -12.9815 2.00000 67 -12.8984 2.00000 68 -12.8976 2.00000 69 -12.8496 2.00000 70 -12.8452 2.00000 71 -11.7127 2.00000 72 -11.7120 2.00000 73 -11.7113 2.00000 74 -11.7097 2.00000 75 -11.6866 2.00000 76 -11.6860 2.00000 77 -11.3812 2.00000 78 -11.3758 2.00000 79 -11.3538 2.00000 80 -11.3531 2.00000 81 -11.3482 2.00000 82 -11.3460 2.00000 83 -11.3335 2.00000 84 -11.3334 2.00000 85 -11.3062 2.00000 86 -11.3043 2.00000 87 -11.2793 2.00000 88 -11.2747 2.00000 89 -11.2519 2.00000 90 -11.2505 2.00000 91 -11.2500 2.00000 92 -11.2475 2.00000 93 -11.2385 2.00000 94 -11.2358 2.00000 95 -9.5584 2.00000 96 -9.3739 2.00000 97 -9.3515 2.00000 98 -9.2687 2.00000 99 -9.1807 2.00000 100 -9.0684 2.00000 101 -9.0539 2.00000 102 -8.8952 2.00000 103 -8.1165 2.00000 104 -8.0784 2.00000 105 -8.0255 2.00000 106 -7.8541 2.00000 107 -7.8433 2.00000 108 -7.8305 2.00000 109 -7.7792 2.00000 110 -7.7450 2.00000 111 -7.7243 2.00000 112 -7.6503 2.00000 113 -7.6421 2.00000 114 -7.5985 2.00000 115 -7.5855 2.00000 116 -7.5513 2.00000 117 -7.5428 2.00000 118 -7.4904 2.00000 119 -7.4432 2.00000 120 -7.4372 2.00000 121 -7.4142 2.00000 122 -7.3152 2.00000 123 -7.2894 2.00000 124 -7.2221 2.00000 125 -7.1918 2.00000 126 -7.0977 2.00000 127 -7.0307 2.00000 128 -7.0129 2.00000 129 -6.8654 2.00000 130 -6.8560 2.00000 131 -6.8169 2.00000 132 -6.7734 2.00000 133 -6.7107 2.00000 134 -6.7013 2.00000 135 -6.6789 2.00000 136 -6.6458 2.00000 137 -6.5318 2.00000 138 -6.4925 2.00000 139 -6.4579 2.00000 140 -6.4270 2.00000 141 -6.4122 2.00000 142 -6.3024 2.00000 143 -6.2944 2.00000 144 -6.2694 2.00000 145 -6.0843 2.00000 146 -6.0711 2.00000 147 -5.8854 2.00000 148 -5.8464 2.00000 149 -5.5025 2.00000 150 -5.4355 2.00000 151 -5.3028 2.00000 152 -5.2828 2.00000 153 -5.1225 2.00000 154 -5.0464 2.00000 155 -5.0033 2.00000 156 -4.9829 2.00000 157 -4.9618 2.00000 158 -4.8090 2.00000 159 -4.7359 2.00000 160 -4.7132 2.00000 161 -4.6900 2.00000 162 -4.6608 2.00000 163 -4.6064 2.00000 164 -4.5079 2.00000 165 -4.4559 2.00000 166 -4.4201 2.00000 167 -4.3805 2.00000 168 -4.3523 2.00000 169 -3.9240 2.00000 170 -3.9121 2.00000 171 -3.8669 2.00000 172 -3.7645 2.00000 173 -3.7282 2.00000 174 -3.7052 2.00000 175 -3.6270 2.00000 176 -3.6029 2.00000 177 -3.5373 2.00000 178 -3.4731 2.00000 179 -3.4682 2.00000 180 -3.4506 2.00000 181 -3.4401 2.00000 182 -3.3806 2.00000 183 -3.3443 2.00000 184 -3.3410 2.00000 185 -3.3146 2.00000 186 -3.3137 2.00000 187 -3.2804 2.00000 188 -3.2638 2.00000 189 -3.2572 2.00000 190 -3.2215 2.00000 191 -3.2040 2.00000 192 -3.1795 2.00000 193 -3.1551 2.00000 194 -3.0963 2.00000 195 -3.0815 2.00000 196 -3.0455 2.00000 197 -3.0157 2.00000 198 -3.0067 2.00000 199 -2.9432 2.00000 200 -2.9154 2.00000 201 -2.8744 2.00000 202 -2.7976 2.00000 203 -2.7800 2.00000 204 -2.7686 2.00000 205 -2.7544 2.00000 206 -2.7481 2.00000 207 -2.6814 2.00000 208 -2.6663 2.00000 209 -2.5360 2.00000 210 -2.5215 2.00000 211 -2.4475 2.00000 212 -2.4098 2.00000 213 -2.3834 2.00000 214 -2.3768 2.00000 215 -2.3411 2.00000 216 -2.3316 2.00000 217 -2.2887 2.00000 218 -2.1701 2.00000 219 -2.1626 2.00000 220 -2.1423 2.00000 221 -2.0819 2.00000 222 -2.0756 2.00000 223 -2.0155 2.00000 224 -1.9349 2.00000 225 -1.9140 2.00000 226 -1.9103 2.00000 227 -1.9102 2.00000 228 -1.9022 2.00000 229 -1.6687 2.00000 230 -1.6559 2.00000 231 -1.6538 2.00000 232 -1.6518 2.00000 233 -1.6392 2.00000 234 -1.6251 2.00000 235 -1.5702 2.00000 236 -1.5593 2.00000 237 -1.4530 2.00000 238 -1.4367 2.00000 239 -1.4071 2.00000 240 -1.3524 2.00000 241 -1.3319 2.00000 242 -1.3064 2.00000 243 -1.3062 2.00000 244 -1.2903 2.00000 245 -1.2661 2.00000 246 -1.2434 2.00000 247 -1.2090 2.00000 248 -1.2016 2.00000 249 -1.1865 2.00000 250 -1.1528 2.00000 251 -1.1445 2.00000 252 -1.1141 2.00000 253 -1.1013 2.00000 254 -1.0902 2.00000 255 -1.0785 2.00000 256 -1.0648 2.00000 257 -1.0491 2.00000 258 -1.0424 2.00000 259 -1.0420 2.00000 260 -1.0034 2.00000 261 -1.0030 2.00000 262 -1.0014 2.00000 263 -0.9720 2.00000 264 -0.9678 2.00000 265 -0.9649 2.00000 266 -0.9536 2.00000 267 -0.9059 2.00000 268 -0.9001 2.00000 269 -0.8958 2.00000 270 -0.8575 2.00000 271 -0.8451 2.00000 272 -0.8071 2.00000 273 -0.8003 2.00000 274 -0.7996 2.00000 275 -0.7248 2.00000 276 -0.7048 2.00000 277 -0.6951 2.00000 278 -0.6876 2.00000 279 -0.5009 2.00000 280 -0.4794 2.00000 281 5.0245 0.00000 282 5.2595 0.00000 283 6.0034 0.00000 284 6.0237 0.00000 285 6.1214 0.00000 286 6.2393 0.00000 287 6.3670 0.00000 288 6.5790 0.00000 289 6.5817 0.00000 290 6.6496 0.00000 291 6.8458 0.00000 292 6.8587 0.00000 293 6.9039 0.00000 294 6.9700 0.00000 295 7.1018 0.00000 296 7.1355 0.00000 297 7.1776 0.00000 298 7.2154 0.00000 299 7.2345 0.00000 300 7.3902 0.00000 301 7.4201 0.00000 302 7.4745 0.00000 303 7.5181 0.00000 304 7.5760 0.00000 305 7.6231 0.00000 306 7.6360 0.00000 307 7.6836 0.00000 308 7.7015 0.00000 309 7.7743 0.00000 310 7.8485 0.00000 311 7.8557 0.00000 312 7.8704 0.00000 313 7.8889 0.00000 314 7.8912 0.00000 315 7.9143 0.00000 316 7.9688 0.00000 317 8.0308 0.00000 318 8.0754 0.00000 319 8.0823 0.00000 320 8.1159 0.00000 321 8.1610 0.00000 322 8.1981 0.00000 323 8.2186 0.00000 324 8.2207 0.00000 325 8.3144 0.00000 326 8.3308 0.00000 327 8.3362 0.00000 328 8.3904 0.00000 329 8.3915 0.00000 330 8.4001 0.00000 331 8.4037 0.00000 332 8.5265 0.00000 333 8.5582 0.00000 334 8.5667 0.00000 335 8.5965 0.00000 336 8.6277 0.00000 337 8.6326 0.00000 338 8.6884 0.00000 339 8.6909 0.00000 340 8.7158 0.00000 341 8.7173 0.00000 342 8.7637 0.00000 343 8.7701 0.00000 344 8.7917 0.00000 345 8.8862 0.00000 346 8.8979 0.00000 347 8.8985 0.00000 348 8.9248 0.00000 349 8.9522 0.00000 350 8.9525 0.00000 351 9.0410 0.00000 352 9.0425 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2099 2.00000 2 -28.2099 2.00000 3 -27.8459 2.00000 4 -27.8459 2.00000 5 -27.7639 2.00000 6 -27.7639 2.00000 7 -27.7576 2.00000 8 -27.7576 2.00000 9 -23.5633 2.00000 10 -23.5560 2.00000 11 -23.4992 2.00000 12 -23.4947 2.00000 13 -23.2481 2.00000 14 -23.2416 2.00000 15 -23.1870 2.00000 16 -23.1834 2.00000 17 -20.1191 2.00000 18 -20.0776 2.00000 19 -20.0713 2.00000 20 -20.0146 2.00000 21 -19.9191 2.00000 22 -19.9078 2.00000 23 -19.8809 2.00000 24 -19.8805 2.00000 25 -19.8420 2.00000 26 -19.8364 2.00000 27 -19.7825 2.00000 28 -19.7818 2.00000 29 -19.7039 2.00000 30 -19.7038 2.00000 31 -19.6834 2.00000 32 -19.6707 2.00000 33 -19.6569 2.00000 34 -19.6448 2.00000 35 -19.6434 2.00000 36 -19.6127 2.00000 37 -19.4073 2.00000 38 -19.3784 2.00000 39 -19.3709 2.00000 40 -19.3576 2.00000 41 -19.3307 2.00000 42 -19.3211 2.00000 43 -19.2984 2.00000 44 -19.2969 2.00000 45 -19.2829 2.00000 46 -19.2704 2.00000 47 -19.2337 2.00000 48 -19.2112 2.00000 49 -19.1908 2.00000 50 -19.1653 2.00000 51 -19.0947 2.00000 52 -19.0734 2.00000 53 -19.0675 2.00000 54 -19.0562 2.00000 55 -19.0130 2.00000 56 -19.0118 2.00000 57 -19.0100 2.00000 58 -18.9929 2.00000 59 -18.9544 2.00000 60 -18.9344 2.00000 61 -18.8982 2.00000 62 -18.8751 2.00000 63 -13.5255 2.00000 64 -13.5253 2.00000 65 -12.9843 2.00000 66 -12.9839 2.00000 67 -12.8982 2.00000 68 -12.8978 2.00000 69 -12.8473 2.00000 70 -12.8471 2.00000 71 -11.7127 2.00000 72 -11.7124 2.00000 73 -11.7107 2.00000 74 -11.7101 2.00000 75 -11.6864 2.00000 76 -11.6862 2.00000 77 -11.3790 2.00000 78 -11.3789 2.00000 79 -11.3545 2.00000 80 -11.3542 2.00000 81 -11.3445 2.00000 82 -11.3443 2.00000 83 -11.3356 2.00000 84 -11.3350 2.00000 85 -11.3050 2.00000 86 -11.3050 2.00000 87 -11.2770 2.00000 88 -11.2769 2.00000 89 -11.2511 2.00000 90 -11.2508 2.00000 91 -11.2494 2.00000 92 -11.2492 2.00000 93 -11.2370 2.00000 94 -11.2369 2.00000 95 -9.5584 2.00000 96 -9.3733 2.00000 97 -9.3505 2.00000 98 -9.2615 2.00000 99 -9.1829 2.00000 100 -9.0772 2.00000 101 -9.0562 2.00000 102 -8.8903 2.00000 103 -8.1163 2.00000 104 -8.0767 2.00000 105 -8.0274 2.00000 106 -7.8611 2.00000 107 -7.8526 2.00000 108 -7.8100 2.00000 109 -7.7778 2.00000 110 -7.7420 2.00000 111 -7.7106 2.00000 112 -7.7006 2.00000 113 -7.6580 2.00000 114 -7.5756 2.00000 115 -7.5601 2.00000 116 -7.5390 2.00000 117 -7.5327 2.00000 118 -7.5133 2.00000 119 -7.4458 2.00000 120 -7.4278 2.00000 121 -7.4038 2.00000 122 -7.3173 2.00000 123 -7.3018 2.00000 124 -7.2223 2.00000 125 -7.2060 2.00000 126 -7.0892 2.00000 127 -7.0282 2.00000 128 -7.0083 2.00000 129 -6.8805 2.00000 130 -6.8509 2.00000 131 -6.8164 2.00000 132 -6.7885 2.00000 133 -6.7057 2.00000 134 -6.6843 2.00000 135 -6.6804 2.00000 136 -6.6703 2.00000 137 -6.5175 2.00000 138 -6.4637 2.00000 139 -6.4554 2.00000 140 -6.4500 2.00000 141 -6.4089 2.00000 142 -6.2944 2.00000 143 -6.2910 2.00000 144 -6.2880 2.00000 145 -6.0829 2.00000 146 -6.0705 2.00000 147 -5.8753 2.00000 148 -5.8577 2.00000 149 -5.4796 2.00000 150 -5.4449 2.00000 151 -5.3084 2.00000 152 -5.3005 2.00000 153 -5.0851 2.00000 154 -5.0820 2.00000 155 -5.0175 2.00000 156 -4.9838 2.00000 157 -4.8900 2.00000 158 -4.8712 2.00000 159 -4.7143 2.00000 160 -4.6979 2.00000 161 -4.6946 2.00000 162 -4.6722 2.00000 163 -4.5685 2.00000 164 -4.5593 2.00000 165 -4.4550 2.00000 166 -4.4254 2.00000 167 -4.3861 2.00000 168 -4.3474 2.00000 169 -3.9280 2.00000 170 -3.9193 2.00000 171 -3.8571 2.00000 172 -3.7475 2.00000 173 -3.7273 2.00000 174 -3.7160 2.00000 175 -3.6348 2.00000 176 -3.5910 2.00000 177 -3.5192 2.00000 178 -3.4785 2.00000 179 -3.4712 2.00000 180 -3.4644 2.00000 181 -3.4560 2.00000 182 -3.3652 2.00000 183 -3.3528 2.00000 184 -3.3428 2.00000 185 -3.3234 2.00000 186 -3.2949 2.00000 187 -3.2928 2.00000 188 -3.2640 2.00000 189 -3.2396 2.00000 190 -3.2180 2.00000 191 -3.1990 2.00000 192 -3.1736 2.00000 193 -3.1684 2.00000 194 -3.0752 2.00000 195 -3.0670 2.00000 196 -3.0601 2.00000 197 -3.0043 2.00000 198 -2.9969 2.00000 199 -2.9236 2.00000 200 -2.9207 2.00000 201 -2.8685 2.00000 202 -2.8659 2.00000 203 -2.7854 2.00000 204 -2.7729 2.00000 205 -2.7528 2.00000 206 -2.7278 2.00000 207 -2.6860 2.00000 208 -2.6746 2.00000 209 -2.5295 2.00000 210 -2.5001 2.00000 211 -2.4454 2.00000 212 -2.4070 2.00000 213 -2.3856 2.00000 214 -2.3853 2.00000 215 -2.3376 2.00000 216 -2.3241 2.00000 217 -2.2947 2.00000 218 -2.1943 2.00000 219 -2.1754 2.00000 220 -2.1169 2.00000 221 -2.0813 2.00000 222 -2.0736 2.00000 223 -2.0216 2.00000 224 -1.9290 2.00000 225 -1.9290 2.00000 226 -1.9233 2.00000 227 -1.9152 2.00000 228 -1.8942 2.00000 229 -1.6761 2.00000 230 -1.6506 2.00000 231 -1.6467 2.00000 232 -1.6459 2.00000 233 -1.6400 2.00000 234 -1.6185 2.00000 235 -1.5761 2.00000 236 -1.5427 2.00000 237 -1.4634 2.00000 238 -1.4355 2.00000 239 -1.4071 2.00000 240 -1.3525 2.00000 241 -1.3333 2.00000 242 -1.3131 2.00000 243 -1.3013 2.00000 244 -1.2893 2.00000 245 -1.2577 2.00000 246 -1.2468 2.00000 247 -1.2352 2.00000 248 -1.1909 2.00000 249 -1.1773 2.00000 250 -1.1553 2.00000 251 -1.1356 2.00000 252 -1.1307 2.00000 253 -1.1159 2.00000 254 -1.1073 2.00000 255 -1.0940 2.00000 256 -1.0611 2.00000 257 -1.0461 2.00000 258 -1.0214 2.00000 259 -1.0094 2.00000 260 -1.0059 2.00000 261 -0.9838 2.00000 262 -0.9759 2.00000 263 -0.9703 2.00000 264 -0.9620 2.00000 265 -0.9579 2.00000 266 -0.9416 2.00000 267 -0.9401 2.00000 268 -0.9195 2.00000 269 -0.8815 2.00000 270 -0.8643 2.00000 271 -0.8386 2.00000 272 -0.8351 2.00000 273 -0.8012 2.00000 274 -0.7970 2.00000 275 -0.7536 2.00000 276 -0.7148 2.00000 277 -0.6975 2.00000 278 -0.6400 2.00000 279 -0.5024 2.00000 280 -0.4936 2.00000 281 5.1944 0.00000 282 5.5134 0.00000 283 5.5755 0.00000 284 5.6517 0.00000 285 6.1781 0.00000 286 6.2435 0.00000 287 6.4128 0.00000 288 6.5540 0.00000 289 6.5614 0.00000 290 6.7034 0.00000 291 6.8795 0.00000 292 6.9014 0.00000 293 6.9994 0.00000 294 7.1347 0.00000 295 7.1486 0.00000 296 7.1651 0.00000 297 7.2152 0.00000 298 7.2894 0.00000 299 7.3180 0.00000 300 7.3369 0.00000 301 7.4256 0.00000 302 7.4660 0.00000 303 7.4670 0.00000 304 7.6099 0.00000 305 7.6154 0.00000 306 7.6406 0.00000 307 7.6917 0.00000 308 7.7155 0.00000 309 7.7325 0.00000 310 7.7624 0.00000 311 7.8350 0.00000 312 7.8624 0.00000 313 7.8647 0.00000 314 7.9115 0.00000 315 7.9448 0.00000 316 7.9824 0.00000 317 7.9998 0.00000 318 8.0200 0.00000 319 8.0732 0.00000 320 8.0886 0.00000 321 8.1490 0.00000 322 8.2019 0.00000 323 8.2337 0.00000 324 8.2423 0.00000 325 8.2802 0.00000 326 8.2895 0.00000 327 8.3236 0.00000 328 8.3380 0.00000 329 8.3798 0.00000 330 8.4180 0.00000 331 8.4444 0.00000 332 8.4445 0.00000 333 8.4685 0.00000 334 8.5324 0.00000 335 8.5702 0.00000 336 8.6085 0.00000 337 8.6274 0.00000 338 8.6330 0.00000 339 8.6590 0.00000 340 8.7308 0.00000 341 8.7513 0.00000 342 8.7884 0.00000 343 8.8352 0.00000 344 8.8682 0.00000 345 8.8854 0.00000 346 8.9159 0.00000 347 8.9482 0.00000 348 8.9612 0.00000 349 8.9695 0.00000 350 9.0029 0.00000 351 9.0397 0.00000 352 9.0706 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2099 2.00000 2 -28.2099 2.00000 3 -27.8460 2.00000 4 -27.8459 2.00000 5 -27.7639 2.00000 6 -27.7639 2.00000 7 -27.7576 2.00000 8 -27.7575 2.00000 9 -23.5625 2.00000 10 -23.5568 2.00000 11 -23.5000 2.00000 12 -23.4939 2.00000 13 -23.2486 2.00000 14 -23.2412 2.00000 15 -23.1866 2.00000 16 -23.1839 2.00000 17 -20.1194 2.00000 18 -20.0777 2.00000 19 -20.0708 2.00000 20 -20.0140 2.00000 21 -19.9174 2.00000 22 -19.9087 2.00000 23 -19.8853 2.00000 24 -19.8792 2.00000 25 -19.8392 2.00000 26 -19.8366 2.00000 27 -19.7837 2.00000 28 -19.7819 2.00000 29 -19.7053 2.00000 30 -19.7025 2.00000 31 -19.6851 2.00000 32 -19.6679 2.00000 33 -19.6564 2.00000 34 -19.6466 2.00000 35 -19.6437 2.00000 36 -19.6118 2.00000 37 -19.4040 2.00000 38 -19.3806 2.00000 39 -19.3710 2.00000 40 -19.3588 2.00000 41 -19.3359 2.00000 42 -19.3167 2.00000 43 -19.3007 2.00000 44 -19.2941 2.00000 45 -19.2828 2.00000 46 -19.2700 2.00000 47 -19.2395 2.00000 48 -19.2035 2.00000 49 -19.1880 2.00000 50 -19.1692 2.00000 51 -19.0950 2.00000 52 -19.0735 2.00000 53 -19.0680 2.00000 54 -19.0564 2.00000 55 -19.0132 2.00000 56 -19.0130 2.00000 57 -19.0089 2.00000 58 -18.9922 2.00000 59 -18.9544 2.00000 60 -18.9343 2.00000 61 -18.8982 2.00000 62 -18.8753 2.00000 63 -13.5259 2.00000 64 -13.5249 2.00000 65 -12.9861 2.00000 66 -12.9819 2.00000 67 -12.8989 2.00000 68 -12.8969 2.00000 69 -12.8496 2.00000 70 -12.8449 2.00000 71 -11.7126 2.00000 72 -11.7124 2.00000 73 -11.7119 2.00000 74 -11.7091 2.00000 75 -11.6865 2.00000 76 -11.6862 2.00000 77 -11.3811 2.00000 78 -11.3760 2.00000 79 -11.3535 2.00000 80 -11.3535 2.00000 81 -11.3488 2.00000 82 -11.3455 2.00000 83 -11.3345 2.00000 84 -11.3328 2.00000 85 -11.3059 2.00000 86 -11.3051 2.00000 87 -11.2796 2.00000 88 -11.2744 2.00000 89 -11.2522 2.00000 90 -11.2511 2.00000 91 -11.2496 2.00000 92 -11.2472 2.00000 93 -11.2385 2.00000 94 -11.2356 2.00000 95 -9.5582 2.00000 96 -9.3724 2.00000 97 -9.3490 2.00000 98 -9.2539 2.00000 99 -9.1873 2.00000 100 -9.0801 2.00000 101 -9.0634 2.00000 102 -8.8854 2.00000 103 -8.1176 2.00000 104 -8.0755 2.00000 105 -8.0276 2.00000 106 -7.8739 2.00000 107 -7.8374 2.00000 108 -7.8166 2.00000 109 -7.7755 2.00000 110 -7.7473 2.00000 111 -7.7346 2.00000 112 -7.6613 2.00000 113 -7.6450 2.00000 114 -7.5960 2.00000 115 -7.5773 2.00000 116 -7.5381 2.00000 117 -7.5342 2.00000 118 -7.4757 2.00000 119 -7.4436 2.00000 120 -7.4362 2.00000 121 -7.4021 2.00000 122 -7.3258 2.00000 123 -7.3105 2.00000 124 -7.2413 2.00000 125 -7.1890 2.00000 126 -7.0799 2.00000 127 -7.0262 2.00000 128 -6.9974 2.00000 129 -6.8883 2.00000 130 -6.8734 2.00000 131 -6.8088 2.00000 132 -6.7490 2.00000 133 -6.7458 2.00000 134 -6.7406 2.00000 135 -6.6615 2.00000 136 -6.6399 2.00000 137 -6.4980 2.00000 138 -6.4618 2.00000 139 -6.4567 2.00000 140 -6.4535 2.00000 141 -6.4075 2.00000 142 -6.3152 2.00000 143 -6.2934 2.00000 144 -6.2693 2.00000 145 -6.0965 2.00000 146 -6.0532 2.00000 147 -5.8707 2.00000 148 -5.8681 2.00000 149 -5.4963 2.00000 150 -5.3880 2.00000 151 -5.3441 2.00000 152 -5.2972 2.00000 153 -5.1054 2.00000 154 -5.0710 2.00000 155 -5.0198 2.00000 156 -4.9756 2.00000 157 -4.9473 2.00000 158 -4.8046 2.00000 159 -4.7175 2.00000 160 -4.6902 2.00000 161 -4.6882 2.00000 162 -4.6819 2.00000 163 -4.6104 2.00000 164 -4.5401 2.00000 165 -4.4484 2.00000 166 -4.4330 2.00000 167 -4.3833 2.00000 168 -4.3522 2.00000 169 -3.9283 2.00000 170 -3.9116 2.00000 171 -3.8719 2.00000 172 -3.7489 2.00000 173 -3.7413 2.00000 174 -3.6892 2.00000 175 -3.6189 2.00000 176 -3.5796 2.00000 177 -3.5065 2.00000 178 -3.5045 2.00000 179 -3.4814 2.00000 180 -3.4623 2.00000 181 -3.4403 2.00000 182 -3.3960 2.00000 183 -3.3617 2.00000 184 -3.3319 2.00000 185 -3.2976 2.00000 186 -3.2912 2.00000 187 -3.2810 2.00000 188 -3.2496 2.00000 189 -3.2405 2.00000 190 -3.2199 2.00000 191 -3.2154 2.00000 192 -3.1700 2.00000 193 -3.1689 2.00000 194 -3.0979 2.00000 195 -3.0884 2.00000 196 -3.0703 2.00000 197 -2.9993 2.00000 198 -2.9722 2.00000 199 -2.9364 2.00000 200 -2.9061 2.00000 201 -2.8609 2.00000 202 -2.8548 2.00000 203 -2.7974 2.00000 204 -2.7762 2.00000 205 -2.7535 2.00000 206 -2.7094 2.00000 207 -2.6824 2.00000 208 -2.6679 2.00000 209 -2.5655 2.00000 210 -2.4838 2.00000 211 -2.4359 2.00000 212 -2.4220 2.00000 213 -2.3795 2.00000 214 -2.3772 2.00000 215 -2.3472 2.00000 216 -2.3198 2.00000 217 -2.2950 2.00000 218 -2.1862 2.00000 219 -2.1633 2.00000 220 -2.1309 2.00000 221 -2.0901 2.00000 222 -2.0831 2.00000 223 -2.0243 2.00000 224 -1.9535 2.00000 225 -1.9218 2.00000 226 -1.9117 2.00000 227 -1.9102 2.00000 228 -1.9085 2.00000 229 -1.6730 2.00000 230 -1.6576 2.00000 231 -1.6415 2.00000 232 -1.6408 2.00000 233 -1.6294 2.00000 234 -1.6218 2.00000 235 -1.5680 2.00000 236 -1.5392 2.00000 237 -1.4515 2.00000 238 -1.4407 2.00000 239 -1.4023 2.00000 240 -1.3845 2.00000 241 -1.3318 2.00000 242 -1.3204 2.00000 243 -1.3103 2.00000 244 -1.3030 2.00000 245 -1.2813 2.00000 246 -1.2571 2.00000 247 -1.2026 2.00000 248 -1.2014 2.00000 249 -1.1533 2.00000 250 -1.1485 2.00000 251 -1.1482 2.00000 252 -1.1290 2.00000 253 -1.0969 2.00000 254 -1.0660 2.00000 255 -1.0657 2.00000 256 -1.0568 2.00000 257 -1.0486 2.00000 258 -1.0434 2.00000 259 -1.0374 2.00000 260 -1.0149 2.00000 261 -0.9943 2.00000 262 -0.9833 2.00000 263 -0.9754 2.00000 264 -0.9667 2.00000 265 -0.9609 2.00000 266 -0.9350 2.00000 267 -0.9169 2.00000 268 -0.8951 2.00000 269 -0.8826 2.00000 270 -0.8652 2.00000 271 -0.8497 2.00000 272 -0.8370 2.00000 273 -0.8025 2.00000 274 -0.7950 2.00000 275 -0.7673 2.00000 276 -0.7243 2.00000 277 -0.6915 2.00000 278 -0.6463 2.00000 279 -0.4929 2.00000 280 -0.4925 2.00000 281 5.2813 0.00000 282 5.5249 0.00000 283 5.7352 0.00000 284 5.7720 0.00000 285 5.8345 0.00000 286 5.9978 0.00000 287 6.1562 0.00000 288 6.4916 0.00000 289 6.7895 0.00000 290 6.8003 0.00000 291 6.9528 0.00000 292 7.0513 0.00000 293 7.0623 0.00000 294 7.1212 0.00000 295 7.1525 0.00000 296 7.2047 0.00000 297 7.2122 0.00000 298 7.2570 0.00000 299 7.2943 0.00000 300 7.3900 0.00000 301 7.4440 0.00000 302 7.5196 0.00000 303 7.5690 0.00000 304 7.5781 0.00000 305 7.5983 0.00000 306 7.6660 0.00000 307 7.6986 0.00000 308 7.7102 0.00000 309 7.7254 0.00000 310 7.8187 0.00000 311 7.8332 0.00000 312 7.8416 0.00000 313 7.8551 0.00000 314 7.9181 0.00000 315 7.9329 0.00000 316 7.9599 0.00000 317 7.9935 0.00000 318 8.0314 0.00000 319 8.0496 0.00000 320 8.0824 0.00000 321 8.0994 0.00000 322 8.1379 0.00000 323 8.1707 0.00000 324 8.2201 0.00000 325 8.2302 0.00000 326 8.2698 0.00000 327 8.2731 0.00000 328 8.3434 0.00000 329 8.4077 0.00000 330 8.4260 0.00000 331 8.4417 0.00000 332 8.4749 0.00000 333 8.5197 0.00000 334 8.5718 0.00000 335 8.5725 0.00000 336 8.6084 0.00000 337 8.6473 0.00000 338 8.6486 0.00000 339 8.6641 0.00000 340 8.6716 0.00000 341 8.7320 0.00000 342 8.7444 0.00000 343 8.7489 0.00000 344 8.8548 0.00000 345 8.8557 0.00000 346 8.9399 0.00000 347 8.9785 0.00000 348 8.9948 0.00000 349 9.0340 0.00000 350 9.0368 0.00000 351 9.0645 0.00000 352 9.0680 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 -14.711 0.100 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.100 -2.126 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.785 0.000 -0.000 -16.538 0.000 -0.000 -0.001 -0.001 0.000 -16.788 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.786 -0.000 0.000 -16.539 0.000 0.000 -16.538 0.000 -0.000 -16.286 0.000 -0.000 -0.001 -0.001 0.000 -16.540 0.000 0.000 -16.288 0.000 -0.001 -0.001 -0.000 0.000 -16.539 -0.000 0.000 -16.287 -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 -0.005 -0.000 -0.014 -0.022 0.000 0.014 0.022 -0.000 -0.000 0.001 -0.000 0.000 -0.005 0.209 0.000 0.073 0.011 -0.000 -0.064 0.000 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.214 0.000 0.000 -1.211 -0.000 -0.000 0.031 0.006 0.000 0.000 -0.000 -0.014 0.073 0.000 3.075 -0.041 -0.000 -1.101 0.041 0.000 -0.000 0.030 -0.014 -0.005 -0.022 0.011 0.000 -0.041 3.235 -0.000 0.041 -1.241 0.000 0.000 -0.017 -0.010 -0.009 0.000 -0.000 -1.211 -0.000 -0.000 1.221 0.000 0.000 -0.025 -0.006 -0.000 -0.000 0.000 0.014 -0.064 -0.000 -1.101 0.041 0.000 1.137 -0.042 -0.000 0.000 -0.024 0.014 0.005 0.022 0.000 -0.000 0.041 -1.241 0.000 -0.042 1.258 -0.000 -0.000 0.013 0.009 0.010 -0.000 -0.000 0.031 0.000 0.000 -0.025 -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 -0.000 0.000 0.030 -0.017 -0.000 -0.024 0.013 -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 -0.009 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: 2924696 Edisp (eV): -12.37487 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.26467 1133.26467 1133.26467 Ewald -5187.69704 -8242.56930 -7161.43673 -0.00006 0.00007 396.43153 Hartree 6018.55111 3961.42792 4407.06584 0.00003 -0.00003 276.88942 E(xc) -2508.67675 -2513.47877 -2509.81108 0.00004 0.00000 1.13135 Local -9090.08125 -4199.14936 -5510.85682 0.00053 -0.00000 -656.46878 n-local -684.13024 -693.48614 -683.86154 0.00432 -0.00327 -2.24508 augment 156.78641 170.59129 155.76765 -0.00036 0.00005 -0.36233 Kinetic 10176.17301 10398.04004 10183.40026 0.06620 -0.00103 -15.75087 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97618 -14.99586 -13.62854 -0.00000 0.00000 0.44146 ------------------------------------------------------------------------------------- Total 0.21373 -0.35551 -0.09629 -0.00000 -0.00000 0.06672 in kB 0.22474 -0.37382 -0.10125 -0.00000 -0.00000 0.07016 external pressure = -0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.68 direct lattice vectors reciprocal lattice vectors 19.884837111 -0.000000000 -0.213212579 0.050341635 -0.062264909 0.004855341 9.942418555 8.030205228 -0.106606285 -0.000000000 0.124529819 -0.000000000 -0.921269890 0.000000000 9.552003517 0.001123688 -0.000000000 0.104798456 length of vectors 19.885980150 12.780737366 9.596327913 0.080217040 0.124529819 0.104804480 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.480E-05 0.545E+02 0.126E+03 -.222E-05 -.549E+02 0.492E+00 0.832E-12 0.393E+00 0.266E-02 0.971E-07 0.443E-03 0.127E+03 -.480E-05 -.545E+02 -.126E+03 0.222E-05 0.549E+02 -.492E+00 -.832E-12 -.393E+00 -.266E-02 -.971E-07 -.443E-03 -.140E+03 0.817E-06 0.609E+02 0.139E+03 0.223E-05 -.612E+02 0.623E+00 0.548E-12 0.258E+00 0.106E-03 -.158E-06 -.276E-03 0.140E+03 -.817E-06 -.609E+02 -.139E+03 -.223E-05 0.612E+02 -.623E+00 -.548E-12 -.258E+00 -.106E-03 0.158E-06 0.276E-03 -.354E+02 -.746E+02 -.648E+02 0.348E+02 0.740E+02 0.653E+02 0.546E+00 0.537E+00 -.393E+00 0.822E-03 -.210E-03 -.154E-02 0.354E+02 -.746E+02 0.648E+02 -.348E+02 0.740E+02 -.653E+02 -.546E+00 0.537E+00 0.393E+00 -.822E-03 -.211E-03 0.154E-02 0.354E+02 0.746E+02 0.648E+02 -.348E+02 -.740E+02 -.653E+02 -.546E+00 -.537E+00 0.393E+00 -.822E-03 0.210E-03 0.154E-02 -.354E+02 0.746E+02 -.648E+02 0.348E+02 -.740E+02 0.653E+02 0.546E+00 -.537E+00 -.393E+00 0.822E-03 0.211E-03 -.154E-02 -.889E-11 -.129E-12 -.771E-12 0.253E-11 0.191E-11 -.227E-11 0.258E-25 0.220E-26 0.000E+00 0.565E-12 0.346E-12 0.437E-12 -.518E-13 0.345E-14 0.316E-13 0.541E-13 0.161E-12 0.838E-14 -.258E-25 0.919E-25 0.207E-24 0.253E-12 -.307E-12 0.135E-11 -.134E-13 0.281E-14 -.123E-13 0.402E-14 -.428E-12 0.292E-13 0.646E-26 0.489E-25 0.000E+00 0.337E-12 0.852E-12 0.481E-12 0.265E-11 0.957E-12 -.197E-11 0.987E-12 0.751E-12 0.909E-13 0.501E-25 -.101E-25 0.000E+00 -.598E-12 -.916E-12 -.823E-12 -.930E+00 0.526E+00 0.222E+01 0.935E+00 -.348E+00 -.257E+01 -.451E-02 -.144E+00 0.341E+00 -.100E-03 -.242E-03 0.505E-03 0.930E+00 0.526E+00 -.222E+01 -.935E+00 -.348E+00 0.257E+01 0.451E-02 -.144E+00 -.341E+00 0.999E-04 -.242E-03 -.505E-03 0.930E+00 -.526E+00 -.222E+01 -.935E+00 0.348E+00 0.257E+01 0.451E-02 0.144E+00 -.341E+00 0.100E-03 0.242E-03 -.505E-03 -.930E+00 -.526E+00 0.222E+01 0.935E+00 0.348E+00 -.257E+01 -.451E-02 0.144E+00 0.341E+00 -.999E-04 0.242E-03 0.505E-03 -.537E+02 0.361E+01 -.573E+01 0.528E+02 -.555E+01 0.632E+01 0.897E+00 0.195E+01 -.602E+00 0.288E-03 -.113E-02 0.480E-03 0.537E+02 0.361E+01 0.573E+01 -.528E+02 -.555E+01 -.632E+01 -.897E+00 0.195E+01 0.602E+00 -.288E-03 -.113E-02 -.480E-03 0.537E+02 -.361E+01 0.573E+01 -.528E+02 0.555E+01 -.632E+01 -.897E+00 -.195E+01 0.602E+00 -.288E-03 0.113E-02 -.480E-03 -.537E+02 -.361E+01 -.573E+01 0.528E+02 0.555E+01 0.632E+01 0.897E+00 -.195E+01 -.602E+00 0.288E-03 0.113E-02 0.480E-03 0.506E+02 -.336E+01 0.114E+02 -.532E+02 0.484E+01 -.113E+02 0.254E+01 -.147E+01 -.121E+00 -.596E-03 -.474E-03 0.401E-03 -.506E+02 -.336E+01 -.114E+02 0.532E+02 0.484E+01 0.113E+02 -.254E+01 -.147E+01 0.121E+00 0.596E-03 -.474E-03 -.401E-03 -.506E+02 0.336E+01 -.114E+02 0.532E+02 -.484E+01 0.113E+02 -.254E+01 0.147E+01 0.121E+00 0.596E-03 0.474E-03 -.401E-03 0.506E+02 0.336E+01 0.114E+02 -.532E+02 -.484E+01 -.113E+02 0.254E+01 0.147E+01 -.121E+00 -.596E-03 0.474E-03 0.401E-03 0.113E+02 -.204E-05 -.560E+02 -.117E+02 -.616E-06 0.562E+02 0.389E+00 -.483E-12 -.228E+00 -.137E-03 -.627E-07 0.313E-02 -.113E+02 0.204E-05 0.560E+02 0.117E+02 0.616E-06 -.562E+02 -.389E+00 0.483E-12 0.228E+00 0.137E-03 0.627E-07 -.313E-02 0.346E+02 -.713E-06 0.742E+02 -.351E+02 0.244E-05 -.747E+02 0.608E+00 0.962E-12 0.454E+00 0.230E-03 -.997E-07 -.352E-04 -.346E+02 0.713E-06 -.742E+02 0.351E+02 -.244E-05 0.747E+02 -.608E+00 -.962E-12 -.454E+00 -.230E-03 0.997E-07 0.352E-04 0.211E+02 -.819E+02 0.311E+02 -.213E+02 0.821E+02 -.315E+02 0.237E+00 -.165E+00 0.388E+00 -.362E-03 0.393E-03 -.296E-03 -.211E+02 -.819E+02 -.311E+02 0.213E+02 0.821E+02 0.315E+02 -.237E+00 -.165E+00 -.388E+00 0.362E-03 0.392E-03 0.296E-03 -.211E+02 0.819E+02 -.311E+02 0.213E+02 -.821E+02 0.315E+02 -.237E+00 0.165E+00 -.388E+00 0.362E-03 -.393E-03 0.296E-03 0.211E+02 0.819E+02 0.311E+02 -.213E+02 -.821E+02 -.315E+02 0.237E+00 0.165E+00 0.388E+00 -.362E-03 -.392E-03 -.296E-03 0.243E+02 -.226E+03 0.993E+02 -.342E+02 0.262E+03 -.119E+03 0.994E+01 -.354E+02 0.201E+02 0.354E-03 -.102E-02 -.619E-03 -.243E+02 -.226E+03 -.993E+02 0.342E+02 0.262E+03 0.119E+03 -.994E+01 -.354E+02 -.201E+02 -.354E-03 -.102E-02 0.619E-03 -.243E+02 0.226E+03 -.993E+02 0.342E+02 -.262E+03 0.119E+03 -.994E+01 0.354E+02 -.201E+02 -.354E-03 0.102E-02 0.619E-03 0.243E+02 0.226E+03 0.993E+02 -.342E+02 -.262E+03 -.119E+03 0.994E+01 0.354E+02 0.201E+02 0.354E-03 0.102E-02 -.619E-03 0.968E+01 0.233E+03 0.112E+03 -.184E+02 -.269E+03 -.135E+03 0.872E+01 0.360E+02 0.222E+02 -.599E-03 -.212E-02 0.127E-02 -.968E+01 0.233E+03 -.112E+03 0.184E+02 -.269E+03 0.135E+03 -.872E+01 0.360E+02 -.222E+02 0.599E-03 -.212E-02 -.127E-02 -.968E+01 -.233E+03 -.112E+03 0.184E+02 0.269E+03 0.135E+03 -.872E+01 -.360E+02 -.222E+02 0.599E-03 0.212E-02 -.127E-02 0.968E+01 -.233E+03 0.112E+03 -.184E+02 0.269E+03 -.135E+03 0.872E+01 -.360E+02 0.222E+02 -.599E-03 0.212E-02 0.127E-02 0.353E+02 0.125E+02 -.235E+03 -.493E+02 -.143E+02 0.276E+03 0.141E+02 0.182E+01 -.412E+02 0.218E-03 -.674E-03 -.326E-03 -.353E+02 0.125E+02 0.235E+03 0.493E+02 -.143E+02 -.276E+03 -.141E+02 0.182E+01 0.412E+02 -.218E-03 -.675E-03 0.326E-03 -.353E+02 -.125E+02 0.235E+03 0.493E+02 0.143E+02 -.276E+03 -.141E+02 -.182E+01 0.412E+02 -.218E-03 0.674E-03 0.326E-03 0.353E+02 -.125E+02 -.235E+03 -.493E+02 0.143E+02 0.276E+03 0.141E+02 -.182E+01 -.412E+02 0.218E-03 0.675E-03 -.326E-03 -.119E+02 -.204E+03 0.993E+02 0.359E+01 0.238E+03 -.116E+03 0.838E+01 -.340E+02 0.164E+02 0.127E-03 -.597E-03 0.944E-03 0.119E+02 -.204E+03 -.993E+02 -.359E+01 0.238E+03 0.116E+03 -.838E+01 -.340E+02 -.164E+02 -.127E-03 -.597E-03 -.944E-03 0.119E+02 0.204E+03 -.993E+02 -.359E+01 -.238E+03 0.116E+03 -.838E+01 0.340E+02 -.164E+02 -.127E-03 0.597E-03 -.944E-03 -.119E+02 0.204E+03 0.993E+02 0.359E+01 -.238E+03 -.116E+03 0.838E+01 0.340E+02 0.164E+02 0.127E-03 0.597E-03 0.944E-03 0.792E+01 0.195E+03 0.104E+03 -.182E+02 -.227E+03 -.120E+03 0.104E+02 0.323E+02 0.164E+02 0.105E-02 0.357E-03 -.442E-03 -.792E+01 0.195E+03 -.104E+03 0.182E+02 -.227E+03 0.120E+03 -.104E+02 0.323E+02 -.164E+02 -.105E-02 0.357E-03 0.442E-03 -.792E+01 -.195E+03 -.104E+03 0.182E+02 0.227E+03 0.120E+03 -.104E+02 -.323E+02 -.164E+02 -.105E-02 -.357E-03 0.442E-03 0.792E+01 -.195E+03 0.104E+03 -.182E+02 0.227E+03 -.120E+03 0.104E+02 -.323E+02 0.164E+02 0.105E-02 -.357E-03 -.442E-03 0.260E+02 -.121E+02 -.222E+03 -.384E+02 0.137E+02 0.261E+03 0.125E+02 -.158E+01 -.387E+02 -.531E-03 -.729E-03 0.969E-03 -.260E+02 -.121E+02 0.222E+03 0.384E+02 0.137E+02 -.261E+03 -.125E+02 -.158E+01 0.387E+02 0.531E-03 -.729E-03 -.969E-03 -.260E+02 0.121E+02 0.222E+03 0.384E+02 -.137E+02 -.261E+03 -.125E+02 0.158E+01 0.387E+02 0.531E-03 0.729E-03 -.969E-03 0.260E+02 0.121E+02 -.222E+03 -.384E+02 -.137E+02 0.261E+03 0.125E+02 0.158E+01 -.387E+02 -.531E-03 0.729E-03 0.969E-03 -.248E+03 -.473E+02 -.116E+02 0.288E+03 0.537E+02 0.154E+02 -.404E+02 -.638E+01 -.383E+01 0.454E-03 -.668E-03 0.320E-03 0.248E+03 -.473E+02 0.116E+02 -.288E+03 0.537E+02 -.154E+02 0.404E+02 -.638E+01 0.383E+01 -.454E-03 -.668E-03 -.320E-03 0.248E+03 0.473E+02 0.116E+02 -.288E+03 -.537E+02 -.154E+02 0.404E+02 0.638E+01 0.383E+01 -.454E-03 0.668E-03 -.320E-03 -.248E+03 0.473E+02 -.116E+02 0.288E+03 -.537E+02 0.154E+02 -.404E+02 0.638E+01 -.383E+01 0.454E-03 0.668E-03 0.320E-03 -.278E+03 0.171E+02 -.148E+01 0.325E+03 -.187E+02 0.252E+01 -.469E+02 0.159E+01 -.107E+01 -.166E-02 -.368E-03 -.494E-03 0.278E+03 0.171E+02 0.148E+01 -.325E+03 -.187E+02 -.252E+01 0.469E+02 0.159E+01 0.107E+01 0.166E-02 -.368E-03 0.494E-03 0.278E+03 -.171E+02 0.148E+01 -.325E+03 0.187E+02 -.252E+01 0.469E+02 -.159E+01 0.107E+01 0.166E-02 0.368E-03 0.494E-03 -.278E+03 -.171E+02 -.148E+01 0.325E+03 0.187E+02 0.252E+01 -.469E+02 -.159E+01 -.107E+01 -.166E-02 0.368E-03 -.494E-03 -.112E+02 -.487E-07 -.121E+03 -.295E+01 0.245E-05 0.890E+02 0.141E+02 0.687E-10 0.324E+02 -.132E-02 0.494E-07 0.410E-02 0.112E+02 0.487E-07 0.121E+03 0.295E+01 -.245E-05 -.890E+02 -.141E+02 -.687E-10 -.324E+02 0.132E-02 -.494E-07 -.410E-02 0.858E+00 0.152E-05 -.110E+03 -.507E+01 -.207E-05 0.777E+02 0.421E+01 0.695E-10 0.328E+02 -.226E-03 0.383E-07 -.485E-03 -.858E+00 -.152E-05 0.110E+03 0.507E+01 0.207E-05 -.777E+02 -.421E+01 -.695E-10 -.328E+02 0.226E-03 -.383E-07 0.485E-03 0.261E+02 0.533E+02 -.872E+00 -.312E+02 -.212E+02 -.921E+01 0.513E+01 -.321E+02 0.101E+02 0.908E-03 0.179E-03 -.776E-03 -.261E+02 0.533E+02 0.872E+00 0.312E+02 -.212E+02 0.921E+01 -.513E+01 -.321E+02 -.101E+02 -.908E-03 0.179E-03 0.776E-03 -.261E+02 -.533E+02 0.872E+00 0.312E+02 0.212E+02 0.921E+01 -.513E+01 0.321E+02 -.101E+02 -.908E-03 -.179E-03 0.776E-03 0.261E+02 -.533E+02 -.872E+00 -.312E+02 0.212E+02 -.921E+01 0.513E+01 0.321E+02 0.101E+02 0.908E-03 -.179E-03 -.776E-03 0.190E+02 -.107E+03 0.157E+03 -.538E+02 0.999E+02 -.175E+03 0.348E+02 0.673E+01 0.186E+02 -.199E-03 -.378E-03 -.335E-03 -.190E+02 -.107E+03 -.157E+03 0.538E+02 0.999E+02 0.175E+03 -.348E+02 0.673E+01 -.186E+02 0.199E-03 -.378E-03 0.335E-03 -.190E+02 0.107E+03 -.157E+03 0.538E+02 -.999E+02 0.175E+03 -.348E+02 -.673E+01 -.186E+02 0.199E-03 0.378E-03 0.335E-03 0.190E+02 0.107E+03 0.157E+03 -.538E+02 -.999E+02 -.175E+03 0.348E+02 -.673E+01 0.186E+02 -.199E-03 0.378E-03 -.335E-03 0.221E+02 0.105E+03 0.112E+03 -.591E+02 -.922E+02 -.115E+03 0.370E+02 -.124E+02 0.302E+01 0.192E-02 -.389E-04 -.357E-02 -.221E+02 0.105E+03 -.112E+03 0.591E+02 -.922E+02 0.115E+03 -.370E+02 -.124E+02 -.302E+01 -.193E-02 -.389E-04 0.357E-02 -.221E+02 -.105E+03 -.112E+03 0.591E+02 0.922E+02 0.115E+03 -.370E+02 0.124E+02 -.302E+01 -.192E-02 0.389E-04 0.357E-02 0.221E+02 -.105E+03 0.112E+03 -.591E+02 0.922E+02 -.115E+03 0.370E+02 0.124E+02 0.302E+01 0.193E-02 0.389E-04 -.357E-02 -.174E+02 0.343E+02 -.292E+02 0.386E+02 -.121E+02 0.422E+02 -.211E+02 -.223E+02 -.130E+02 0.112E-02 -.192E-02 0.229E-02 0.174E+02 0.343E+02 0.292E+02 -.386E+02 -.121E+02 -.422E+02 0.211E+02 -.223E+02 0.130E+02 -.112E-02 -.192E-02 -.229E-02 0.174E+02 -.343E+02 0.292E+02 -.386E+02 0.121E+02 -.422E+02 0.211E+02 0.223E+02 0.130E+02 -.112E-02 0.192E-02 -.229E-02 -.174E+02 -.343E+02 -.292E+02 0.386E+02 0.121E+02 0.422E+02 -.211E+02 0.223E+02 -.130E+02 0.112E-02 0.192E-02 0.229E-02 0.335E+02 0.260E-05 -.524E+02 -.617E+02 0.351E-07 0.294E+02 0.282E+02 0.485E-10 0.229E+02 0.212E-02 0.694E-07 -.167E-02 -.335E+02 -.260E-05 0.524E+02 0.617E+02 -.351E-07 -.294E+02 -.282E+02 -.485E-10 -.229E+02 -.212E-02 -.694E-07 0.167E-02 -.733E+02 0.140E-05 -.366E+02 0.812E+02 0.544E-06 0.380E+02 -.788E+01 -.298E-11 -.140E+01 -.436E-04 -.176E-08 0.434E-03 0.733E+02 -.140E-05 0.366E+02 -.812E+02 -.544E-06 -.380E+02 0.788E+01 0.298E-11 0.140E+01 0.436E-04 0.176E-08 -.434E-03 0.309E+02 -.146E-06 -.939E+02 -.348E+02 0.412E-06 0.101E+03 0.397E+01 -.158E-10 -.749E+01 -.450E-04 0.814E-08 0.444E-03 -.309E+02 0.146E-06 0.939E+02 0.348E+02 -.412E-06 -.101E+03 -.397E+01 0.158E-10 0.749E+01 0.450E-04 -.814E-08 -.444E-03 -.532E+02 -.111E-05 -.389E+02 0.599E+02 -.182E-06 0.417E+02 -.677E+01 -.590E-11 -.279E+01 0.612E-04 0.851E-08 -.171E-03 0.532E+02 0.111E-05 0.389E+02 -.599E+02 0.182E-06 -.417E+02 0.677E+01 0.590E-11 0.279E+01 -.612E-04 -.851E-08 0.171E-03 0.482E+02 -.127E-06 -.900E+02 -.534E+02 0.624E-07 0.967E+02 0.519E+01 -.141E-10 -.667E+01 0.949E-04 0.401E-08 -.201E-03 -.482E+02 0.127E-06 0.900E+02 0.534E+02 -.624E-07 -.967E+02 -.519E+01 0.141E-10 0.667E+01 -.949E-04 -.401E-08 0.201E-03 -.363E+02 0.273E+02 -.487E+02 0.407E+02 -.293E+02 0.538E+02 -.441E+01 0.191E+01 -.515E+01 -.209E-03 0.717E-04 -.285E-03 0.363E+02 0.273E+02 0.487E+02 -.407E+02 -.293E+02 -.538E+02 0.441E+01 0.191E+01 0.515E+01 0.209E-03 0.717E-04 0.285E-03 0.363E+02 -.273E+02 0.487E+02 -.407E+02 0.293E+02 -.538E+02 0.441E+01 -.191E+01 0.515E+01 0.209E-03 -.717E-04 0.285E-03 -.363E+02 -.273E+02 -.487E+02 0.407E+02 0.293E+02 0.538E+02 -.441E+01 -.191E+01 -.515E+01 -.209E-03 -.717E-04 -.285E-03 0.412E+02 0.657E+02 0.190E+02 -.454E+02 -.719E+02 -.208E+02 0.416E+01 0.616E+01 0.182E+01 -.179E-03 -.161E-03 -.145E-03 -.412E+02 0.657E+02 -.190E+02 0.454E+02 -.719E+02 0.208E+02 -.416E+01 0.616E+01 -.182E+01 0.179E-03 -.161E-03 0.145E-03 -.412E+02 -.657E+02 -.190E+02 0.454E+02 0.719E+02 0.208E+02 -.416E+01 -.616E+01 -.182E+01 0.179E-03 0.161E-03 0.145E-03 0.412E+02 -.657E+02 0.190E+02 -.454E+02 0.719E+02 -.208E+02 0.416E+01 -.616E+01 0.182E+01 -.179E-03 0.161E-03 -.145E-03 -.628E+02 -.189E+02 0.463E+02 0.698E+02 0.187E+02 -.498E+02 -.698E+01 0.286E+00 0.351E+01 -.436E-04 -.548E-04 0.109E-03 0.628E+02 -.189E+02 -.463E+02 -.698E+02 0.187E+02 0.498E+02 0.698E+01 0.286E+00 -.351E+01 0.436E-04 -.548E-04 -.109E-03 0.628E+02 0.189E+02 -.463E+02 -.698E+02 -.187E+02 0.498E+02 0.698E+01 -.286E+00 -.351E+01 0.436E-04 0.548E-04 -.109E-03 -.628E+02 0.189E+02 0.463E+02 0.698E+02 -.187E+02 -.498E+02 -.698E+01 -.286E+00 0.351E+01 -.436E-04 0.548E-04 0.109E-03 -.181E+02 -.454E+02 -.240E+02 0.193E+02 0.489E+02 0.308E+02 -.119E+01 -.352E+01 -.690E+01 0.126E-04 -.179E-03 0.381E-04 0.181E+02 -.454E+02 0.240E+02 -.193E+02 0.489E+02 -.308E+02 0.119E+01 -.352E+01 0.690E+01 -.126E-04 -.179E-03 -.381E-04 0.181E+02 0.454E+02 0.240E+02 -.193E+02 -.489E+02 -.308E+02 0.119E+01 0.352E+01 0.690E+01 -.126E-04 0.179E-03 -.381E-04 -.181E+02 0.454E+02 -.240E+02 0.193E+02 -.489E+02 0.308E+02 -.119E+01 0.352E+01 -.690E+01 0.126E-04 0.179E-03 0.381E-04 -.528E+02 0.260E+02 0.650E+02 0.584E+02 -.263E+02 -.712E+02 -.557E+01 0.228E+00 0.626E+01 -.244E-04 -.170E-03 -.220E-03 0.528E+02 0.260E+02 -.650E+02 -.584E+02 -.263E+02 0.712E+02 0.557E+01 0.228E+00 -.626E+01 0.244E-04 -.170E-03 0.220E-03 0.528E+02 -.260E+02 -.650E+02 -.584E+02 0.263E+02 0.712E+02 0.557E+01 -.228E+00 -.626E+01 0.244E-04 0.170E-03 0.220E-03 -.528E+02 -.260E+02 0.650E+02 0.584E+02 0.263E+02 -.712E+02 -.557E+01 -.228E+00 0.626E+01 -.244E-04 0.170E-03 -.220E-03 -.317E+02 0.514E+02 -.238E+02 0.345E+02 -.556E+02 0.301E+02 -.278E+01 0.416E+01 -.627E+01 0.186E-03 -.826E-04 -.412E-03 0.317E+02 0.514E+02 0.238E+02 -.345E+02 -.556E+02 -.301E+02 0.278E+01 0.416E+01 0.627E+01 -.186E-03 -.826E-04 0.412E-03 0.317E+02 -.514E+02 0.238E+02 -.345E+02 0.556E+02 -.301E+02 0.278E+01 -.416E+01 0.627E+01 -.186E-03 0.826E-04 0.412E-03 -.317E+02 -.514E+02 -.238E+02 0.345E+02 0.556E+02 0.301E+02 -.278E+01 -.416E+01 -.627E+01 0.186E-03 0.826E-04 -.412E-03 -.354E+01 0.801E+02 -.290E+01 0.432E+01 -.878E+02 0.228E+01 -.813E+00 0.767E+01 0.607E+00 -.341E-05 0.315E-04 0.281E-03 0.354E+01 0.801E+02 0.290E+01 -.432E+01 -.878E+02 -.228E+01 0.813E+00 0.767E+01 -.607E+00 0.340E-05 0.315E-04 -.281E-03 0.354E+01 -.801E+02 0.290E+01 -.432E+01 0.878E+02 -.228E+01 0.813E+00 -.767E+01 -.607E+00 0.341E-05 -.315E-04 -.281E-03 -.354E+01 -.801E+02 -.290E+01 0.432E+01 0.878E+02 0.228E+01 -.813E+00 -.767E+01 0.607E+00 -.340E-05 -.315E-04 0.281E-03 0.463E+02 -.978E+01 0.209E+02 -.530E+02 0.115E+02 -.248E+02 0.676E+01 -.171E+01 0.381E+01 0.291E-04 -.945E-04 0.256E-03 -.463E+02 -.978E+01 -.209E+02 0.530E+02 0.115E+02 0.248E+02 -.676E+01 -.171E+01 -.381E+01 -.291E-04 -.945E-04 -.256E-03 -.463E+02 0.978E+01 -.209E+02 0.530E+02 -.115E+02 0.248E+02 -.676E+01 0.171E+01 -.381E+01 -.291E-04 0.945E-04 -.256E-03 0.463E+02 0.978E+01 0.209E+02 -.530E+02 -.115E+02 -.248E+02 0.676E+01 0.171E+01 0.381E+01 0.291E-04 0.945E-04 0.256E-03 -.593E+02 0.131E-05 0.157E+02 0.664E+02 0.174E-06 -.182E+02 -.706E+01 0.521E-11 0.247E+01 0.114E-03 0.118E-07 -.148E-03 0.593E+02 -.131E-05 -.157E+02 -.664E+02 -.174E-06 0.182E+02 0.706E+01 -.521E-11 -.247E+01 -.114E-03 -.118E-07 0.148E-03 0.134E+02 -.527E-07 -.801E+02 -.139E+02 -.119E-07 0.883E+02 0.432E+00 -.172E-10 -.814E+01 0.180E-03 0.132E-07 0.787E-04 -.134E+02 0.527E-07 0.801E+02 0.139E+02 0.119E-07 -.883E+02 -.432E+00 0.172E-10 0.814E+01 -.180E-03 -.132E-07 -.787E-04 ----------------------------------------------------------------------------------------------- -.751E-10 -.207E-09 -.558E-09 -.469E-12 0.122E-12 0.142E-12 -.622E-14 -.799E-14 0.888E-14 0.120E-10 0.183E-10 0.704E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42074 0.00000 3.86147 0.011193 -0.000000 -0.003317 5.54283 0.00000 5.47732 -0.011193 0.000000 0.003317 2.93812 0.00000 8.86617 0.000329 0.000000 0.008405 16.02545 0.00000 0.47262 -0.000329 -0.000000 -0.008405 22.99331 4.93708 7.78585 0.004082 0.004419 -0.001549 15.85510 4.93708 1.33973 -0.004082 0.004419 0.001549 5.91268 3.09312 1.44634 -0.004082 -0.004419 0.001549 13.05089 3.09312 7.89246 0.004082 -0.004419 -0.001549 9.48178 0.00000 4.66940 0.000000 -0.000000 0.000000 0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.51057 4.01510 4.72270 0.000000 -0.000000 0.000000 14.45299 4.01510 4.61609 0.000000 -0.000000 0.000000 19.69056 4.01711 2.14195 -0.000826 0.009839 -0.005720 19.15785 4.01711 6.98362 0.000826 0.009839 0.005720 9.21543 4.01310 7.09023 0.000826 -0.009839 0.005720 9.74814 4.01310 2.24856 -0.000826 -0.009839 -0.005720 21.31941 5.28058 4.71327 0.016201 -0.000464 0.006697 17.52899 5.28058 4.41230 -0.016201 -0.000464 -0.006697 7.58657 2.74963 4.51891 -0.016201 0.000464 -0.006697 11.37699 2.74963 4.81988 0.016201 0.000464 0.006697 17.03424 2.74868 9.24261 -0.022158 0.003809 -0.006792 21.81416 2.74868 -0.11703 0.022158 0.003809 0.006792 11.87174 5.28153 -0.01043 0.022158 -0.003809 0.006792 7.09183 5.28153 9.34922 -0.022158 -0.003809 -0.006792 3.89019 0.00000 2.56073 0.000546 0.000000 0.007927 15.07338 0.00000 6.77806 -0.000546 -0.000000 -0.007927 2.26013 0.00000 5.79230 -0.001714 -0.000000 -0.001305 16.70344 0.00000 3.54649 0.001714 0.000000 0.001305 23.40038 6.24100 1.02228 0.001335 0.000831 -0.004192 15.44802 6.24100 8.10330 -0.001335 0.000831 0.004192 5.50560 1.78921 8.20991 -0.001335 -0.000831 0.004192 13.45797 1.78921 1.12888 0.001335 -0.000831 -0.004192 20.42949 3.86220 8.56598 -0.018616 -0.012613 0.005981 18.41891 3.86220 0.55960 0.018616 -0.012613 -0.005981 8.47650 4.16801 0.66621 0.018616 0.012613 -0.005981 10.48707 4.16801 8.67258 -0.018616 0.012613 0.005981 20.91040 4.17053 3.82414 -0.012737 0.007912 0.018100 17.93801 4.17053 5.30144 0.012737 0.007912 -0.018100 7.99559 3.85967 5.40804 0.012737 -0.007912 -0.018100 10.96798 3.85967 3.93075 -0.012737 -0.007912 0.018100 20.74343 5.09699 6.05986 -0.018459 0.000623 -0.020235 18.10497 5.09699 3.06571 0.018459 0.000623 0.020235 8.16255 2.93322 3.17232 0.018459 -0.000623 0.020235 10.80101 2.93322 6.16647 -0.018459 -0.000623 -0.020235 20.87466 6.59322 4.12334 -0.016709 0.005793 -0.002163 17.97374 6.59322 5.00224 0.016709 0.005793 0.002163 8.03133 1.43699 5.10884 0.016709 -0.005793 0.002163 10.93224 1.43699 4.22995 -0.016709 -0.005793 -0.002163 20.37692 1.44827 8.86010 -0.006454 0.019744 0.011332 18.47148 1.44827 0.26548 0.006454 0.019744 -0.011332 8.52907 6.58194 0.37209 0.006454 -0.019744 -0.011332 10.43450 6.58194 8.96670 -0.006454 -0.019744 0.011332 21.28017 2.95032 1.26310 -0.015250 -0.004784 -0.032856 17.56823 2.95032 7.86248 0.015250 -0.004784 0.032856 7.62581 5.07988 7.96909 0.015250 0.004784 0.032856 11.33776 5.07988 1.36970 -0.015250 0.004784 -0.032856 22.80626 5.35233 4.81191 0.028453 -0.003102 0.001717 16.04214 5.35233 4.31366 -0.028453 -0.003102 -0.001717 6.09972 2.67787 4.42027 -0.028453 0.003102 -0.001717 12.86385 2.67787 4.91852 0.028453 0.003102 0.001717 3.39949 2.69503 0.11570 0.009555 -0.007994 -0.004650 15.56408 2.69503 9.22309 -0.009555 -0.007994 0.004650 25.50650 5.33517 9.11648 -0.009555 0.007994 0.004650 13.34190 5.33517 0.00909 0.009555 0.007994 -0.004650 0.72661 0.00000 1.94819 0.005640 -0.000000 -0.000265 18.23696 0.00000 7.39061 -0.005640 0.000000 0.000265 10.00892 0.00000 6.62975 0.002477 -0.000000 -0.003350 8.95465 0.00000 2.70904 -0.002477 0.000000 0.003350 3.64874 2.74978 6.11938 0.009368 -0.006649 -0.003544 15.31483 2.74978 3.21941 -0.009368 -0.006649 0.003544 25.25725 5.28043 3.11280 -0.009368 0.006649 0.003544 13.59116 5.28043 6.01277 0.009368 0.006649 -0.003544 20.41123 5.84249 1.48985 0.003444 -0.000482 -0.007960 18.43717 5.84249 7.63573 -0.003444 -0.000482 0.007960 8.49475 2.18771 7.74233 -0.003444 0.000482 0.007960 10.46882 2.18771 1.59646 0.003444 0.000482 -0.007960 19.82429 2.21102 6.18794 0.014647 -0.002274 -0.004232 19.02412 2.21102 2.93764 -0.014647 -0.002274 0.004232 9.08170 5.81918 3.04425 -0.014647 0.002274 0.004232 9.88187 5.81918 6.29454 0.014647 0.002274 -0.004232 3.60237 2.99625 3.19131 0.001427 0.005193 0.003907 15.36120 2.99625 6.14748 -0.001427 0.005193 -0.003907 25.30361 5.03396 6.04087 -0.001427 -0.005193 -0.003907 13.54479 5.03396 3.08471 0.001427 -0.005193 0.003907 12.29012 0.00000 7.89160 0.003667 -0.000000 -0.000484 6.67345 0.00000 1.44719 -0.003667 0.000000 0.000484 1.69232 0.00000 2.13662 -0.014998 -0.000000 -0.006956 17.27124 0.00000 7.20217 0.014998 0.000000 0.006956 0.28244 0.00000 2.81232 0.003403 -0.000000 -0.000300 18.68113 0.00000 6.52647 -0.003403 0.000000 0.000300 10.92788 0.00000 7.02453 -0.009285 -0.000000 -0.008337 8.03569 0.00000 2.31426 0.009285 0.000000 0.008337 9.41617 0.00000 7.39937 -0.001388 0.000000 0.006890 9.54740 0.00000 1.93943 0.001388 -0.000000 -0.006890 4.27386 2.45459 6.85035 -0.002502 -0.002005 0.002466 14.68971 2.45459 2.48844 0.002502 -0.002005 -0.002466 24.63213 5.57561 2.38183 0.002502 0.002005 -0.002466 14.21628 5.57561 6.74375 -0.002502 0.002005 0.002466 3.12253 1.93995 5.89255 -0.004486 -0.000201 -0.006812 15.84103 1.93995 3.44624 0.004486 -0.000201 0.006812 25.78345 6.09025 3.33963 0.004486 0.000201 0.006812 13.06495 6.09025 5.78595 -0.004486 0.000201 -0.006812 21.30575 5.80914 1.06836 -0.000963 0.000218 -0.005834 17.54266 5.80914 8.05722 0.000963 0.000218 0.005834 7.60024 2.22106 8.16382 0.000963 -0.000218 0.005834 11.36333 2.22106 1.17497 -0.000963 -0.000218 -0.005834 20.58406 6.28284 2.35820 -0.004029 0.005961 -0.014538 18.26434 6.28284 6.76738 0.004029 0.005961 0.014538 8.32192 1.74736 6.87398 0.004029 -0.005961 0.014538 10.64165 1.74736 2.46481 -0.004029 -0.005961 -0.014538 20.49019 2.17983 5.47627 -0.014646 0.010279 -0.002383 18.35821 2.17983 3.64931 0.014646 0.010279 0.002383 8.41579 5.85038 3.75591 0.014646 -0.010279 0.002383 10.54777 5.85038 5.58288 -0.014646 -0.010279 -0.002383 20.18958 1.69843 6.94631 0.021419 -0.000838 0.000376 18.65882 1.69843 2.17927 -0.021419 -0.000838 -0.000376 8.71641 6.33178 2.28587 -0.021419 0.000838 -0.000376 10.24716 6.33178 7.05292 0.021419 0.000838 0.000376 3.69781 2.01506 3.10775 -0.006550 -0.006687 0.003530 15.26576 2.01506 6.23104 0.006550 -0.006687 -0.003530 25.20818 6.01514 6.12444 0.006550 0.006687 -0.003530 13.64023 6.01514 3.00114 -0.006550 0.006687 0.003530 22.64482 3.19639 2.50250 0.015762 0.007783 0.005145 16.20359 3.19639 6.62308 -0.015762 0.007783 -0.005145 6.26117 4.83382 6.72969 -0.015762 -0.007783 -0.005145 12.70240 4.83382 2.60911 0.015762 -0.007783 0.005145 13.23705 0.00000 7.59298 -0.004308 -0.000000 -0.001880 5.72652 0.00000 1.74581 0.004308 0.000000 0.001880 12.26578 0.00000 8.87225 0.001179 -0.000000 -0.002369 6.69779 0.00000 0.46654 -0.001179 0.000000 0.002369 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7418600705 eV energy without entropy= -689.7418600705 energy(sigma->0) = -689.74186007 d Force = 0.6134936E-03[ 0.503E-03, 0.724E-03] d Energy = 0.6315543E-03-0.181E-04 d Force =-0.5407093E+00[-0.541E+00,-0.540E+00] d Ewald =-0.3064283E+00-0.234E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000632 1 .order -0.000636 -0.000780 -0.000491 (g-gl).g = 0.311E-02 g.g = 0.306E-02 gl.gl = 0.277E-02 g(Force) = 0.293E-02 g(Stress)= 0.125E-03 ortho = 0.228E-04 gamma = 1.12282 trial = 0.25302 opt step = 0.68368 (harmonic = 0.68368) maximal distance =0.00395140 next E = -689.742282 (d E = -0.00105) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1439768E-02 (-0.2906922E-01) number of electron 560.0000021 magnetization augmentation part 35.0902588 magnetization free energy = -0.677365549560E+03 energy without entropy= -0.677365549560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5141344E-03 (-0.7283128E-03) number of electron 560.0000021 magnetization augmentation part 35.0922675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9774 0.9774 free energy = -0.677366063695E+03 energy without entropy= -0.677366063695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.9637347E-04 (-0.1717016E-04) number of electron 560.0000021 magnetization augmentation part 35.0931637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 1.0721 1.9397 free energy = -0.677365967321E+03 energy without entropy= -0.677365967321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.3368162E-04 (-0.1266018E-04) number of electron 560.0000021 magnetization augmentation part 35.0931741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4535 2.3108 1.0249 1.0249 free energy = -0.677365933640E+03 energy without entropy= -0.677365933640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2614615E-06 (-0.1774236E-05) number of electron 560.0000021 magnetization augmentation part 35.0931741 magnetization free energy = -0.677365933901E+03 energy without entropy= -0.677365933901E+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 -35.4920 2 -35.4920 3 -35.1112 4 -35.1112 5 -35.0341 6 -35.0341 7 -35.0341 8 -35.0341 9 -39.1252 10 -39.1656 11 -39.0430 12 -39.0430 13 -39.0282 14 -39.0282 15 -39.0282 16 -39.0282 17 -95.1347 18 -95.1347 19 -95.1347 20 -95.1347 21 -94.8416 22 -94.8416 23 -94.8416 24 -94.8416 25 -93.8637 26 -93.8637 27 -93.3250 28 -93.3250 29 -93.2291 30 -93.2291 31 -93.2291 32 -93.2291 33 -74.4057 34 -74.4057 35 -74.4057 36 -74.4057 37 -74.6321 38 -74.6321 39 -74.6321 40 -74.6321 41 -74.6179 42 -74.6179 43 -74.6179 44 -74.6179 45 -74.8203 46 -74.8203 47 -74.8203 48 -74.8203 49 -74.5770 50 -74.5770 51 -74.5770 52 -74.5770 53 -74.5002 54 -74.5002 55 -74.5002 56 -74.5002 57 -74.7047 58 -74.7047 59 -74.7047 60 -74.7047 61 -74.1719 62 -74.1719 63 -74.1719 64 -74.1719 65 -75.2041 66 -75.2041 67 -74.8720 68 -74.8720 69 -75.0946 70 -75.0946 71 -75.0946 72 -75.0946 73 -74.8286 74 -74.8286 75 -74.8286 76 -74.8286 77 -75.3522 78 -75.3522 79 -75.3522 80 -75.3522 81 -75.1057 82 -75.1057 83 -75.1057 84 -75.1057 85 -75.0626 86 -75.0626 87 -38.7264 88 -38.7264 89 -39.1212 90 -39.1212 91 -38.0179 92 -38.0179 93 -38.9530 94 -38.9530 95 -38.2467 96 -38.2467 97 -38.2467 98 -38.2467 99 -38.5631 100 -38.5631 101 -38.5631 102 -38.5631 103 -38.2214 104 -38.2215 105 -38.2214 106 -38.2215 107 -38.4733 108 -38.4733 109 -38.4733 110 -38.4733 111 -39.1043 112 -39.1043 113 -39.1043 114 -39.1043 115 -38.8282 116 -38.8282 117 -38.8282 118 -38.8282 119 -38.6079 120 -38.6079 121 -38.6079 122 -38.6079 123 -38.4406 124 -38.4406 125 -38.4406 126 -38.4406 127 -38.5692 128 -38.5692 129 -38.7382 130 -38.7382 E-fermi : -0.2373 XC(G=0): -8.5451 alpha+bet : -7.7328 Fermi energy: -0.2372551998 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2092 2.00000 2 -28.2092 2.00000 3 -27.8467 2.00000 4 -27.8466 2.00000 5 -27.7645 2.00000 6 -27.7645 2.00000 7 -27.7582 2.00000 8 -27.7582 2.00000 9 -23.5649 2.00000 10 -23.5562 2.00000 11 -23.4991 2.00000 12 -23.4963 2.00000 13 -23.2497 2.00000 14 -23.2440 2.00000 15 -23.1897 2.00000 16 -23.1852 2.00000 17 -20.1184 2.00000 18 -20.0873 2.00000 19 -20.0644 2.00000 20 -20.0326 2.00000 21 -19.9254 2.00000 22 -19.9040 2.00000 23 -19.8851 2.00000 24 -19.8821 2.00000 25 -19.8546 2.00000 26 -19.8329 2.00000 27 -19.7848 2.00000 28 -19.7828 2.00000 29 -19.7090 2.00000 30 -19.7056 2.00000 31 -19.6757 2.00000 32 -19.6664 2.00000 33 -19.6606 2.00000 34 -19.6492 2.00000 35 -19.6383 2.00000 36 -19.6270 2.00000 37 -19.4142 2.00000 38 -19.3761 2.00000 39 -19.3702 2.00000 40 -19.3579 2.00000 41 -19.3238 2.00000 42 -19.3235 2.00000 43 -19.2982 2.00000 44 -19.2945 2.00000 45 -19.2825 2.00000 46 -19.2778 2.00000 47 -19.2281 2.00000 48 -19.2217 2.00000 49 -19.1964 2.00000 50 -19.1590 2.00000 51 -19.0941 2.00000 52 -19.0664 2.00000 53 -19.0604 2.00000 54 -19.0551 2.00000 55 -19.0103 2.00000 56 -19.0051 2.00000 57 -19.0027 2.00000 58 -18.9936 2.00000 59 -18.9627 2.00000 60 -18.9428 2.00000 61 -18.9062 2.00000 62 -18.8815 2.00000 63 -13.5226 2.00000 64 -13.5212 2.00000 65 -12.9842 2.00000 66 -12.9790 2.00000 67 -12.9084 2.00000 68 -12.9062 2.00000 69 -12.8479 2.00000 70 -12.8452 2.00000 71 -11.7108 2.00000 72 -11.7108 2.00000 73 -11.7107 2.00000 74 -11.7088 2.00000 75 -11.6836 2.00000 76 -11.6834 2.00000 77 -11.3816 2.00000 78 -11.3760 2.00000 79 -11.3538 2.00000 80 -11.3537 2.00000 81 -11.3482 2.00000 82 -11.3470 2.00000 83 -11.3334 2.00000 84 -11.3333 2.00000 85 -11.3070 2.00000 86 -11.3050 2.00000 87 -11.2797 2.00000 88 -11.2755 2.00000 89 -11.2532 2.00000 90 -11.2505 2.00000 91 -11.2498 2.00000 92 -11.2479 2.00000 93 -11.2388 2.00000 94 -11.2366 2.00000 95 -9.6002 2.00000 96 -9.4315 2.00000 97 -9.3946 2.00000 98 -9.2292 2.00000 99 -9.2287 2.00000 100 -8.9916 2.00000 101 -8.9836 2.00000 102 -8.8334 2.00000 103 -8.1624 2.00000 104 -8.0238 2.00000 105 -7.9596 2.00000 106 -7.8683 2.00000 107 -7.8554 2.00000 108 -7.8237 2.00000 109 -7.7778 2.00000 110 -7.7510 2.00000 111 -7.7396 2.00000 112 -7.6567 2.00000 113 -7.6321 2.00000 114 -7.6032 2.00000 115 -7.5991 2.00000 116 -7.5816 2.00000 117 -7.5340 2.00000 118 -7.4961 2.00000 119 -7.4645 2.00000 120 -7.4521 2.00000 121 -7.3903 2.00000 122 -7.3179 2.00000 123 -7.3037 2.00000 124 -7.2029 2.00000 125 -7.1322 2.00000 126 -7.1161 2.00000 127 -7.0955 2.00000 128 -7.0082 2.00000 129 -6.9191 2.00000 130 -6.8727 2.00000 131 -6.7780 2.00000 132 -6.7723 2.00000 133 -6.7469 2.00000 134 -6.7217 2.00000 135 -6.6774 2.00000 136 -6.6410 2.00000 137 -6.5154 2.00000 138 -6.5134 2.00000 139 -6.5118 2.00000 140 -6.3883 2.00000 141 -6.3663 2.00000 142 -6.3620 2.00000 143 -6.2415 2.00000 144 -6.2329 2.00000 145 -6.0796 2.00000 146 -6.0758 2.00000 147 -5.8889 2.00000 148 -5.8485 2.00000 149 -5.4964 2.00000 150 -5.4617 2.00000 151 -5.3211 2.00000 152 -5.3013 2.00000 153 -5.0936 2.00000 154 -5.0356 2.00000 155 -5.0263 2.00000 156 -4.9849 2.00000 157 -4.9672 2.00000 158 -4.8157 2.00000 159 -4.7312 2.00000 160 -4.7132 2.00000 161 -4.7066 2.00000 162 -4.6081 2.00000 163 -4.5811 2.00000 164 -4.5493 2.00000 165 -4.4776 2.00000 166 -4.4488 2.00000 167 -4.2908 2.00000 168 -4.2776 2.00000 169 -3.9394 2.00000 170 -3.8527 2.00000 171 -3.8308 2.00000 172 -3.7971 2.00000 173 -3.7577 2.00000 174 -3.7301 2.00000 175 -3.6568 2.00000 176 -3.6170 2.00000 177 -3.6132 2.00000 178 -3.5784 2.00000 179 -3.5417 2.00000 180 -3.4924 2.00000 181 -3.4026 2.00000 182 -3.3906 2.00000 183 -3.3863 2.00000 184 -3.3773 2.00000 185 -3.3348 2.00000 186 -3.3194 2.00000 187 -3.2979 2.00000 188 -3.2664 2.00000 189 -3.2593 2.00000 190 -3.2369 2.00000 191 -3.1818 2.00000 192 -3.1318 2.00000 193 -3.1144 2.00000 194 -3.0947 2.00000 195 -3.0530 2.00000 196 -2.9851 2.00000 197 -2.9705 2.00000 198 -2.9605 2.00000 199 -2.9423 2.00000 200 -2.8895 2.00000 201 -2.8723 2.00000 202 -2.8060 2.00000 203 -2.7315 2.00000 204 -2.7304 2.00000 205 -2.7163 2.00000 206 -2.6856 2.00000 207 -2.6711 2.00000 208 -2.6541 2.00000 209 -2.5391 2.00000 210 -2.5220 2.00000 211 -2.4389 2.00000 212 -2.4044 2.00000 213 -2.4004 2.00000 214 -2.3963 2.00000 215 -2.3494 2.00000 216 -2.3348 2.00000 217 -2.3170 2.00000 218 -2.2462 2.00000 219 -2.2330 2.00000 220 -2.1537 2.00000 221 -2.0791 2.00000 222 -2.0709 2.00000 223 -2.0611 2.00000 224 -1.9261 2.00000 225 -1.9249 2.00000 226 -1.9117 2.00000 227 -1.8960 2.00000 228 -1.8764 2.00000 229 -1.6850 2.00000 230 -1.6844 2.00000 231 -1.6791 2.00000 232 -1.6626 2.00000 233 -1.6260 2.00000 234 -1.6188 2.00000 235 -1.5665 2.00000 236 -1.5267 2.00000 237 -1.4326 2.00000 238 -1.4200 2.00000 239 -1.4100 2.00000 240 -1.3558 2.00000 241 -1.3240 2.00000 242 -1.3153 2.00000 243 -1.3102 2.00000 244 -1.3047 2.00000 245 -1.2686 2.00000 246 -1.2215 2.00000 247 -1.2210 2.00000 248 -1.1981 2.00000 249 -1.1967 2.00000 250 -1.1802 2.00000 251 -1.1441 2.00000 252 -1.1077 2.00000 253 -1.1010 2.00000 254 -1.0846 2.00000 255 -1.0756 2.00000 256 -1.0604 2.00000 257 -1.0411 2.00000 258 -1.0288 2.00000 259 -1.0127 2.00000 260 -1.0044 2.00000 261 -0.9910 2.00000 262 -0.9818 2.00000 263 -0.9808 2.00000 264 -0.9807 2.00000 265 -0.9672 2.00000 266 -0.9533 2.00000 267 -0.8961 2.00000 268 -0.8924 2.00000 269 -0.8664 2.00000 270 -0.8477 2.00000 271 -0.8057 2.00000 272 -0.8055 2.00000 273 -0.8027 2.00000 274 -0.7719 2.00000 275 -0.6989 2.00000 276 -0.6938 2.00000 277 -0.6931 2.00000 278 -0.6917 2.00000 279 -0.4960 2.00000 280 -0.4857 2.00000 281 4.4662 0.00000 282 5.5984 0.00000 283 5.7867 0.00000 284 6.0866 0.00000 285 6.1974 0.00000 286 6.3724 0.00000 287 6.4294 0.00000 288 6.5038 0.00000 289 6.6406 0.00000 290 6.7247 0.00000 291 6.8439 0.00000 292 6.9252 0.00000 293 6.9961 0.00000 294 7.0202 0.00000 295 7.1602 0.00000 296 7.1832 0.00000 297 7.1950 0.00000 298 7.2636 0.00000 299 7.4084 0.00000 300 7.4832 0.00000 301 7.4912 0.00000 302 7.5009 0.00000 303 7.5844 0.00000 304 7.5911 0.00000 305 7.5998 0.00000 306 7.6293 0.00000 307 7.6344 0.00000 308 7.7304 0.00000 309 7.7789 0.00000 310 7.7958 0.00000 311 7.8309 0.00000 312 7.8321 0.00000 313 7.8515 0.00000 314 7.9389 0.00000 315 7.9441 0.00000 316 7.9498 0.00000 317 8.0036 0.00000 318 8.0078 0.00000 319 8.0254 0.00000 320 8.0739 0.00000 321 8.0833 0.00000 322 8.1248 0.00000 323 8.1569 0.00000 324 8.2300 0.00000 325 8.2698 0.00000 326 8.2726 0.00000 327 8.2781 0.00000 328 8.2949 0.00000 329 8.3721 0.00000 330 8.4175 0.00000 331 8.4602 0.00000 332 8.5008 0.00000 333 8.5054 0.00000 334 8.5273 0.00000 335 8.5287 0.00000 336 8.5838 0.00000 337 8.6051 0.00000 338 8.6106 0.00000 339 8.7151 0.00000 340 8.7305 0.00000 341 8.7387 0.00000 342 8.7492 0.00000 343 8.7765 0.00000 344 8.8089 0.00000 345 8.8274 0.00000 346 8.8671 0.00000 347 8.9054 0.00000 348 8.9495 0.00000 349 8.9600 0.00000 350 9.0384 0.00000 351 9.0506 0.00000 352 9.0562 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2092 2.00000 2 -28.2092 2.00000 3 -27.8466 2.00000 4 -27.8466 2.00000 5 -27.7645 2.00000 6 -27.7645 2.00000 7 -27.7582 2.00000 8 -27.7582 2.00000 9 -23.5642 2.00000 10 -23.5570 2.00000 11 -23.4999 2.00000 12 -23.4955 2.00000 13 -23.2501 2.00000 14 -23.2436 2.00000 15 -23.1893 2.00000 16 -23.1857 2.00000 17 -20.1183 2.00000 18 -20.0869 2.00000 19 -20.0647 2.00000 20 -20.0334 2.00000 21 -19.9234 2.00000 22 -19.9030 2.00000 23 -19.8856 2.00000 24 -19.8834 2.00000 25 -19.8551 2.00000 26 -19.8328 2.00000 27 -19.7848 2.00000 28 -19.7839 2.00000 29 -19.7074 2.00000 30 -19.7069 2.00000 31 -19.6795 2.00000 32 -19.6636 2.00000 33 -19.6586 2.00000 34 -19.6463 2.00000 35 -19.6428 2.00000 36 -19.6260 2.00000 37 -19.4116 2.00000 38 -19.3784 2.00000 39 -19.3703 2.00000 40 -19.3594 2.00000 41 -19.3285 2.00000 42 -19.3193 2.00000 43 -19.2976 2.00000 44 -19.2953 2.00000 45 -19.2826 2.00000 46 -19.2752 2.00000 47 -19.2349 2.00000 48 -19.2175 2.00000 49 -19.1895 2.00000 50 -19.1642 2.00000 51 -19.0933 2.00000 52 -19.0667 2.00000 53 -19.0602 2.00000 54 -19.0560 2.00000 55 -19.0109 2.00000 56 -19.0047 2.00000 57 -19.0029 2.00000 58 -18.9929 2.00000 59 -18.9629 2.00000 60 -18.9425 2.00000 61 -18.9062 2.00000 62 -18.8817 2.00000 63 -13.5219 2.00000 64 -13.5219 2.00000 65 -12.9819 2.00000 66 -12.9814 2.00000 67 -12.9075 2.00000 68 -12.9072 2.00000 69 -12.8466 2.00000 70 -12.8462 2.00000 71 -11.7111 2.00000 72 -11.7107 2.00000 73 -11.7100 2.00000 74 -11.7094 2.00000 75 -11.6836 2.00000 76 -11.6834 2.00000 77 -11.3793 2.00000 78 -11.3791 2.00000 79 -11.3549 2.00000 80 -11.3548 2.00000 81 -11.3449 2.00000 82 -11.3447 2.00000 83 -11.3353 2.00000 84 -11.3348 2.00000 85 -11.3058 2.00000 86 -11.3057 2.00000 87 -11.2775 2.00000 88 -11.2775 2.00000 89 -11.2520 2.00000 90 -11.2515 2.00000 91 -11.2495 2.00000 92 -11.2492 2.00000 93 -11.2375 2.00000 94 -11.2375 2.00000 95 -9.5891 2.00000 96 -9.4600 2.00000 97 -9.3800 2.00000 98 -9.2623 2.00000 99 -9.1686 2.00000 100 -9.0431 2.00000 101 -8.9537 2.00000 102 -8.8379 2.00000 103 -8.1533 2.00000 104 -8.0256 2.00000 105 -7.9867 2.00000 106 -7.8672 2.00000 107 -7.8390 2.00000 108 -7.8210 2.00000 109 -7.7703 2.00000 110 -7.7695 2.00000 111 -7.7013 2.00000 112 -7.6973 2.00000 113 -7.6169 2.00000 114 -7.6029 2.00000 115 -7.5786 2.00000 116 -7.5696 2.00000 117 -7.5309 2.00000 118 -7.5260 2.00000 119 -7.4599 2.00000 120 -7.4508 2.00000 121 -7.3791 2.00000 122 -7.3213 2.00000 123 -7.2795 2.00000 124 -7.2190 2.00000 125 -7.1473 2.00000 126 -7.1260 2.00000 127 -7.0985 2.00000 128 -7.0825 2.00000 129 -6.8591 2.00000 130 -6.8433 2.00000 131 -6.8101 2.00000 132 -6.7729 2.00000 133 -6.7368 2.00000 134 -6.6843 2.00000 135 -6.6780 2.00000 136 -6.6380 2.00000 137 -6.5623 2.00000 138 -6.5197 2.00000 139 -6.4935 2.00000 140 -6.3845 2.00000 141 -6.3737 2.00000 142 -6.3608 2.00000 143 -6.2370 2.00000 144 -6.2349 2.00000 145 -6.0860 2.00000 146 -6.0673 2.00000 147 -5.8808 2.00000 148 -5.8570 2.00000 149 -5.4857 2.00000 150 -5.4687 2.00000 151 -5.3414 2.00000 152 -5.2979 2.00000 153 -5.0699 2.00000 154 -5.0545 2.00000 155 -5.0273 2.00000 156 -4.9787 2.00000 157 -4.9071 2.00000 158 -4.8708 2.00000 159 -4.7337 2.00000 160 -4.7293 2.00000 161 -4.6456 2.00000 162 -4.6277 2.00000 163 -4.5755 2.00000 164 -4.5609 2.00000 165 -4.4765 2.00000 166 -4.4685 2.00000 167 -4.2986 2.00000 168 -4.2737 2.00000 169 -3.9494 2.00000 170 -3.8674 2.00000 171 -3.8097 2.00000 172 -3.7941 2.00000 173 -3.7529 2.00000 174 -3.7277 2.00000 175 -3.6743 2.00000 176 -3.6559 2.00000 177 -3.5789 2.00000 178 -3.5735 2.00000 179 -3.5445 2.00000 180 -3.5121 2.00000 181 -3.3957 2.00000 182 -3.3940 2.00000 183 -3.3722 2.00000 184 -3.3621 2.00000 185 -3.3164 2.00000 186 -3.3163 2.00000 187 -3.3004 2.00000 188 -3.2895 2.00000 189 -3.2518 2.00000 190 -3.2347 2.00000 191 -3.1897 2.00000 192 -3.1153 2.00000 193 -3.1084 2.00000 194 -3.0805 2.00000 195 -3.0567 2.00000 196 -3.0172 2.00000 197 -3.0108 2.00000 198 -2.9660 2.00000 199 -2.9235 2.00000 200 -2.8665 2.00000 201 -2.8394 2.00000 202 -2.8263 2.00000 203 -2.7232 2.00000 204 -2.7225 2.00000 205 -2.7043 2.00000 206 -2.6910 2.00000 207 -2.6744 2.00000 208 -2.6591 2.00000 209 -2.5485 2.00000 210 -2.5154 2.00000 211 -2.4285 2.00000 212 -2.4263 2.00000 213 -2.3791 2.00000 214 -2.3759 2.00000 215 -2.3460 2.00000 216 -2.3348 2.00000 217 -2.3308 2.00000 218 -2.2847 2.00000 219 -2.2362 2.00000 220 -2.1335 2.00000 221 -2.0858 2.00000 222 -2.0683 2.00000 223 -2.0530 2.00000 224 -1.9357 2.00000 225 -1.9303 2.00000 226 -1.9056 2.00000 227 -1.8979 2.00000 228 -1.8852 2.00000 229 -1.6845 2.00000 230 -1.6810 2.00000 231 -1.6673 2.00000 232 -1.6506 2.00000 233 -1.6446 2.00000 234 -1.5969 2.00000 235 -1.5503 2.00000 236 -1.5475 2.00000 237 -1.4426 2.00000 238 -1.4288 2.00000 239 -1.4050 2.00000 240 -1.3465 2.00000 241 -1.3460 2.00000 242 -1.3204 2.00000 243 -1.2946 2.00000 244 -1.2883 2.00000 245 -1.2618 2.00000 246 -1.2374 2.00000 247 -1.2255 2.00000 248 -1.2227 2.00000 249 -1.1880 2.00000 250 -1.1573 2.00000 251 -1.1475 2.00000 252 -1.1151 2.00000 253 -1.1093 2.00000 254 -1.1047 2.00000 255 -1.0685 2.00000 256 -1.0650 2.00000 257 -1.0588 2.00000 258 -1.0197 2.00000 259 -1.0104 2.00000 260 -0.9978 2.00000 261 -0.9937 2.00000 262 -0.9747 2.00000 263 -0.9670 2.00000 264 -0.9642 2.00000 265 -0.9418 2.00000 266 -0.9262 2.00000 267 -0.9170 2.00000 268 -0.8997 2.00000 269 -0.8783 2.00000 270 -0.8582 2.00000 271 -0.8379 2.00000 272 -0.8054 2.00000 273 -0.8049 2.00000 274 -0.7672 2.00000 275 -0.7116 2.00000 276 -0.7058 2.00000 277 -0.6937 2.00000 278 -0.6438 2.00000 279 -0.5047 2.00000 280 -0.4940 2.00000 281 4.8102 0.00000 282 4.9861 0.00000 283 5.8970 0.00000 284 5.9685 0.00000 285 6.2329 0.00000 286 6.4120 0.00000 287 6.4485 0.00000 288 6.5585 0.00000 289 6.6951 0.00000 290 6.8075 0.00000 291 6.9259 0.00000 292 7.0188 0.00000 293 7.0728 0.00000 294 7.0937 0.00000 295 7.1054 0.00000 296 7.2269 0.00000 297 7.2343 0.00000 298 7.3396 0.00000 299 7.3550 0.00000 300 7.3679 0.00000 301 7.4335 0.00000 302 7.4485 0.00000 303 7.5455 0.00000 304 7.6017 0.00000 305 7.6176 0.00000 306 7.6458 0.00000 307 7.6913 0.00000 308 7.7001 0.00000 309 7.7176 0.00000 310 7.7716 0.00000 311 7.7923 0.00000 312 7.8159 0.00000 313 7.8410 0.00000 314 7.8661 0.00000 315 7.8907 0.00000 316 7.9424 0.00000 317 7.9657 0.00000 318 8.0190 0.00000 319 8.0445 0.00000 320 8.0690 0.00000 321 8.1065 0.00000 322 8.1472 0.00000 323 8.1627 0.00000 324 8.2079 0.00000 325 8.2699 0.00000 326 8.2782 0.00000 327 8.3002 0.00000 328 8.3162 0.00000 329 8.3669 0.00000 330 8.3787 0.00000 331 8.3949 0.00000 332 8.4480 0.00000 333 8.4836 0.00000 334 8.5229 0.00000 335 8.5606 0.00000 336 8.6103 0.00000 337 8.6144 0.00000 338 8.6558 0.00000 339 8.6781 0.00000 340 8.7427 0.00000 341 8.7562 0.00000 342 8.7600 0.00000 343 8.7821 0.00000 344 8.8080 0.00000 345 8.8272 0.00000 346 8.8635 0.00000 347 8.9370 0.00000 348 8.9700 0.00000 349 8.9784 0.00000 350 9.0060 0.00000 351 9.0206 0.00000 352 9.0683 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2092 2.00000 2 -28.2092 2.00000 3 -27.8467 2.00000 4 -27.8466 2.00000 5 -27.7645 2.00000 6 -27.7645 2.00000 7 -27.7582 2.00000 8 -27.7582 2.00000 9 -23.5635 2.00000 10 -23.5577 2.00000 11 -23.5007 2.00000 12 -23.4947 2.00000 13 -23.2505 2.00000 14 -23.2431 2.00000 15 -23.1888 2.00000 16 -23.1861 2.00000 17 -20.1186 2.00000 18 -20.0870 2.00000 19 -20.0642 2.00000 20 -20.0329 2.00000 21 -19.9216 2.00000 22 -19.9036 2.00000 23 -19.8862 2.00000 24 -19.8843 2.00000 25 -19.8557 2.00000 26 -19.8319 2.00000 27 -19.7868 2.00000 28 -19.7830 2.00000 29 -19.7083 2.00000 30 -19.7056 2.00000 31 -19.6822 2.00000 32 -19.6603 2.00000 33 -19.6556 2.00000 34 -19.6491 2.00000 35 -19.6443 2.00000 36 -19.6249 2.00000 37 -19.4088 2.00000 38 -19.3803 2.00000 39 -19.3705 2.00000 40 -19.3606 2.00000 41 -19.3336 2.00000 42 -19.3152 2.00000 43 -19.2995 2.00000 44 -19.2923 2.00000 45 -19.2830 2.00000 46 -19.2738 2.00000 47 -19.2412 2.00000 48 -19.2100 2.00000 49 -19.1852 2.00000 50 -19.1702 2.00000 51 -19.0940 2.00000 52 -19.0663 2.00000 53 -19.0603 2.00000 54 -19.0559 2.00000 55 -19.0114 2.00000 56 -19.0045 2.00000 57 -19.0029 2.00000 58 -18.9921 2.00000 59 -18.9631 2.00000 60 -18.9423 2.00000 61 -18.9062 2.00000 62 -18.8819 2.00000 63 -13.5225 2.00000 64 -13.5213 2.00000 65 -12.9838 2.00000 66 -12.9795 2.00000 67 -12.9079 2.00000 68 -12.9064 2.00000 69 -12.8482 2.00000 70 -12.8447 2.00000 71 -11.7113 2.00000 72 -11.7105 2.00000 73 -11.7100 2.00000 74 -11.7095 2.00000 75 -11.6837 2.00000 76 -11.6833 2.00000 77 -11.3813 2.00000 78 -11.3763 2.00000 79 -11.3542 2.00000 80 -11.3534 2.00000 81 -11.3489 2.00000 82 -11.3464 2.00000 83 -11.3342 2.00000 84 -11.3329 2.00000 85 -11.3067 2.00000 86 -11.3059 2.00000 87 -11.2799 2.00000 88 -11.2753 2.00000 89 -11.2536 2.00000 90 -11.2506 2.00000 91 -11.2499 2.00000 92 -11.2475 2.00000 93 -11.2388 2.00000 94 -11.2366 2.00000 95 -9.6000 2.00000 96 -9.4256 2.00000 97 -9.3859 2.00000 98 -9.2434 2.00000 99 -9.2042 2.00000 100 -9.0267 2.00000 101 -9.0157 2.00000 102 -8.7874 2.00000 103 -8.1550 2.00000 104 -8.0311 2.00000 105 -7.9747 2.00000 106 -7.8713 2.00000 107 -7.8621 2.00000 108 -7.8185 2.00000 109 -7.7742 2.00000 110 -7.7584 2.00000 111 -7.7450 2.00000 112 -7.6221 2.00000 113 -7.6122 2.00000 114 -7.6122 2.00000 115 -7.5929 2.00000 116 -7.5744 2.00000 117 -7.5262 2.00000 118 -7.5087 2.00000 119 -7.4625 2.00000 120 -7.4359 2.00000 121 -7.3751 2.00000 122 -7.3483 2.00000 123 -7.3242 2.00000 124 -7.2245 2.00000 125 -7.1231 2.00000 126 -7.1099 2.00000 127 -7.1003 2.00000 128 -7.0283 2.00000 129 -6.9521 2.00000 130 -6.8810 2.00000 131 -6.7490 2.00000 132 -6.7443 2.00000 133 -6.7399 2.00000 134 -6.6891 2.00000 135 -6.6589 2.00000 136 -6.6519 2.00000 137 -6.5719 2.00000 138 -6.5246 2.00000 139 -6.5005 2.00000 140 -6.3787 2.00000 141 -6.3728 2.00000 142 -6.3537 2.00000 143 -6.2457 2.00000 144 -6.2293 2.00000 145 -6.0953 2.00000 146 -6.0560 2.00000 147 -5.8729 2.00000 148 -5.8656 2.00000 149 -5.5177 2.00000 150 -5.4180 2.00000 151 -5.3623 2.00000 152 -5.2948 2.00000 153 -5.0911 2.00000 154 -5.0601 2.00000 155 -4.9871 2.00000 156 -4.9838 2.00000 157 -4.9292 2.00000 158 -4.8246 2.00000 159 -4.7767 2.00000 160 -4.7206 2.00000 161 -4.6432 2.00000 162 -4.6243 2.00000 163 -4.6112 2.00000 164 -4.5138 2.00000 165 -4.4885 2.00000 166 -4.4763 2.00000 167 -4.3028 2.00000 168 -4.2709 2.00000 169 -3.9645 2.00000 170 -3.8442 2.00000 171 -3.8316 2.00000 172 -3.7890 2.00000 173 -3.7519 2.00000 174 -3.7468 2.00000 175 -3.6491 2.00000 176 -3.6269 2.00000 177 -3.6096 2.00000 178 -3.5587 2.00000 179 -3.5346 2.00000 180 -3.5285 2.00000 181 -3.4278 2.00000 182 -3.3954 2.00000 183 -3.3686 2.00000 184 -3.3607 2.00000 185 -3.3294 2.00000 186 -3.3077 2.00000 187 -3.2918 2.00000 188 -3.2813 2.00000 189 -3.2417 2.00000 190 -3.2288 2.00000 191 -3.1916 2.00000 192 -3.1468 2.00000 193 -3.1189 2.00000 194 -3.0692 2.00000 195 -3.0442 2.00000 196 -3.0082 2.00000 197 -2.9921 2.00000 198 -2.9466 2.00000 199 -2.9318 2.00000 200 -2.8611 2.00000 201 -2.8543 2.00000 202 -2.8006 2.00000 203 -2.7333 2.00000 204 -2.7242 2.00000 205 -2.7196 2.00000 206 -2.6908 2.00000 207 -2.6827 2.00000 208 -2.6437 2.00000 209 -2.5602 2.00000 210 -2.5093 2.00000 211 -2.4529 2.00000 212 -2.4137 2.00000 213 -2.3748 2.00000 214 -2.3626 2.00000 215 -2.3508 2.00000 216 -2.3476 2.00000 217 -2.3343 2.00000 218 -2.2313 2.00000 219 -2.2255 2.00000 220 -2.1699 2.00000 221 -2.0781 2.00000 222 -2.0650 2.00000 223 -2.0638 2.00000 224 -1.9434 2.00000 225 -1.9367 2.00000 226 -1.9216 2.00000 227 -1.9007 2.00000 228 -1.8769 2.00000 229 -1.6846 2.00000 230 -1.6716 2.00000 231 -1.6697 2.00000 232 -1.6550 2.00000 233 -1.6436 2.00000 234 -1.5958 2.00000 235 -1.5456 2.00000 236 -1.5440 2.00000 237 -1.4453 2.00000 238 -1.4240 2.00000 239 -1.4110 2.00000 240 -1.3743 2.00000 241 -1.3510 2.00000 242 -1.3059 2.00000 243 -1.2984 2.00000 244 -1.2974 2.00000 245 -1.2628 2.00000 246 -1.2463 2.00000 247 -1.2048 2.00000 248 -1.1986 2.00000 249 -1.1981 2.00000 250 -1.1604 2.00000 251 -1.1480 2.00000 252 -1.1212 2.00000 253 -1.1117 2.00000 254 -1.0944 2.00000 255 -1.0708 2.00000 256 -1.0430 2.00000 257 -1.0421 2.00000 258 -1.0336 2.00000 259 -1.0160 2.00000 260 -1.0142 2.00000 261 -1.0117 2.00000 262 -0.9952 2.00000 263 -0.9549 2.00000 264 -0.9517 2.00000 265 -0.9399 2.00000 266 -0.9243 2.00000 267 -0.9240 2.00000 268 -0.8807 2.00000 269 -0.8627 2.00000 270 -0.8476 2.00000 271 -0.8476 2.00000 272 -0.8287 2.00000 273 -0.8047 2.00000 274 -0.7678 2.00000 275 -0.7149 2.00000 276 -0.7057 2.00000 277 -0.6926 2.00000 278 -0.6506 2.00000 279 -0.5018 2.00000 280 -0.4870 2.00000 281 4.9949 0.00000 282 5.1818 0.00000 283 5.2629 0.00000 284 5.7774 0.00000 285 6.3512 0.00000 286 6.4363 0.00000 287 6.6540 0.00000 288 6.7123 0.00000 289 6.7787 0.00000 290 6.8878 0.00000 291 6.9092 0.00000 292 6.9419 0.00000 293 7.0658 0.00000 294 7.1695 0.00000 295 7.1811 0.00000 296 7.1884 0.00000 297 7.2220 0.00000 298 7.2839 0.00000 299 7.2980 0.00000 300 7.3502 0.00000 301 7.4118 0.00000 302 7.5362 0.00000 303 7.5680 0.00000 304 7.5865 0.00000 305 7.6397 0.00000 306 7.6753 0.00000 307 7.6770 0.00000 308 7.7213 0.00000 309 7.7291 0.00000 310 7.7365 0.00000 311 7.8146 0.00000 312 7.8217 0.00000 313 7.8272 0.00000 314 7.8714 0.00000 315 7.8781 0.00000 316 7.9140 0.00000 317 7.9565 0.00000 318 7.9576 0.00000 319 7.9714 0.00000 320 8.0653 0.00000 321 8.0684 0.00000 322 8.1015 0.00000 323 8.2020 0.00000 324 8.2519 0.00000 325 8.2567 0.00000 326 8.2663 0.00000 327 8.2941 0.00000 328 8.3054 0.00000 329 8.4097 0.00000 330 8.4327 0.00000 331 8.4420 0.00000 332 8.4983 0.00000 333 8.5291 0.00000 334 8.5341 0.00000 335 8.5488 0.00000 336 8.5572 0.00000 337 8.6068 0.00000 338 8.6071 0.00000 339 8.6605 0.00000 340 8.6670 0.00000 341 8.7054 0.00000 342 8.7167 0.00000 343 8.7456 0.00000 344 8.8451 0.00000 345 8.8478 0.00000 346 8.8577 0.00000 347 8.8716 0.00000 348 8.8905 0.00000 349 8.9338 0.00000 350 9.0194 0.00000 351 9.0316 0.00000 352 9.0319 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2092 2.00000 2 -28.2092 2.00000 3 -27.8467 2.00000 4 -27.8466 2.00000 5 -27.7645 2.00000 6 -27.7645 2.00000 7 -27.7582 2.00000 8 -27.7582 2.00000 9 -23.5647 2.00000 10 -23.5559 2.00000 11 -23.4990 2.00000 12 -23.4962 2.00000 13 -23.2500 2.00000 14 -23.2443 2.00000 15 -23.1899 2.00000 16 -23.1854 2.00000 17 -20.1244 2.00000 18 -20.0826 2.00000 19 -20.0768 2.00000 20 -20.0203 2.00000 21 -19.9215 2.00000 22 -19.9091 2.00000 23 -19.8815 2.00000 24 -19.8807 2.00000 25 -19.8476 2.00000 26 -19.8395 2.00000 27 -19.7848 2.00000 28 -19.7815 2.00000 29 -19.7084 2.00000 30 -19.7053 2.00000 31 -19.6812 2.00000 32 -19.6745 2.00000 33 -19.6589 2.00000 34 -19.6488 2.00000 35 -19.6429 2.00000 36 -19.6145 2.00000 37 -19.4095 2.00000 38 -19.3751 2.00000 39 -19.3717 2.00000 40 -19.3571 2.00000 41 -19.3242 2.00000 42 -19.3237 2.00000 43 -19.2988 2.00000 44 -19.2957 2.00000 45 -19.2816 2.00000 46 -19.2710 2.00000 47 -19.2291 2.00000 48 -19.2189 2.00000 49 -19.2006 2.00000 50 -19.1626 2.00000 51 -19.0926 2.00000 52 -19.0690 2.00000 53 -19.0619 2.00000 54 -19.0561 2.00000 55 -19.0103 2.00000 56 -19.0059 2.00000 57 -19.0059 2.00000 58 -18.9935 2.00000 59 -18.9621 2.00000 60 -18.9421 2.00000 61 -18.9063 2.00000 62 -18.8817 2.00000 63 -13.5247 2.00000 64 -13.5241 2.00000 65 -12.9858 2.00000 66 -12.9809 2.00000 67 -12.9001 2.00000 68 -12.8992 2.00000 69 -12.8484 2.00000 70 -12.8440 2.00000 71 -11.7119 2.00000 72 -11.7112 2.00000 73 -11.7108 2.00000 74 -11.7092 2.00000 75 -11.6859 2.00000 76 -11.6853 2.00000 77 -11.3820 2.00000 78 -11.3765 2.00000 79 -11.3545 2.00000 80 -11.3538 2.00000 81 -11.3488 2.00000 82 -11.3469 2.00000 83 -11.3344 2.00000 84 -11.3341 2.00000 85 -11.3069 2.00000 86 -11.3050 2.00000 87 -11.2799 2.00000 88 -11.2754 2.00000 89 -11.2524 2.00000 90 -11.2510 2.00000 91 -11.2505 2.00000 92 -11.2480 2.00000 93 -11.2391 2.00000 94 -11.2364 2.00000 95 -9.5575 2.00000 96 -9.3727 2.00000 97 -9.3502 2.00000 98 -9.2647 2.00000 99 -9.1794 2.00000 100 -9.0638 2.00000 101 -9.0498 2.00000 102 -8.8904 2.00000 103 -8.1217 2.00000 104 -8.0833 2.00000 105 -8.0308 2.00000 106 -7.8532 2.00000 107 -7.8426 2.00000 108 -7.8354 2.00000 109 -7.7810 2.00000 110 -7.7455 2.00000 111 -7.7283 2.00000 112 -7.6534 2.00000 113 -7.6447 2.00000 114 -7.6014 2.00000 115 -7.5887 2.00000 116 -7.5531 2.00000 117 -7.5479 2.00000 118 -7.4921 2.00000 119 -7.4449 2.00000 120 -7.4406 2.00000 121 -7.4133 2.00000 122 -7.3150 2.00000 123 -7.2880 2.00000 124 -7.2211 2.00000 125 -7.1904 2.00000 126 -7.0958 2.00000 127 -7.0296 2.00000 128 -7.0119 2.00000 129 -6.8642 2.00000 130 -6.8573 2.00000 131 -6.8156 2.00000 132 -6.7737 2.00000 133 -6.7101 2.00000 134 -6.7010 2.00000 135 -6.6782 2.00000 136 -6.6446 2.00000 137 -6.5316 2.00000 138 -6.4918 2.00000 139 -6.4568 2.00000 140 -6.4265 2.00000 141 -6.4118 2.00000 142 -6.3015 2.00000 143 -6.2937 2.00000 144 -6.2689 2.00000 145 -6.0823 2.00000 146 -6.0696 2.00000 147 -5.8844 2.00000 148 -5.8452 2.00000 149 -5.5032 2.00000 150 -5.4366 2.00000 151 -5.3018 2.00000 152 -5.2819 2.00000 153 -5.1235 2.00000 154 -5.0456 2.00000 155 -5.0025 2.00000 156 -4.9796 2.00000 157 -4.9637 2.00000 158 -4.8091 2.00000 159 -4.7377 2.00000 160 -4.7149 2.00000 161 -4.6913 2.00000 162 -4.6624 2.00000 163 -4.6071 2.00000 164 -4.5082 2.00000 165 -4.4558 2.00000 166 -4.4198 2.00000 167 -4.3804 2.00000 168 -4.3522 2.00000 169 -3.9229 2.00000 170 -3.9112 2.00000 171 -3.8661 2.00000 172 -3.7644 2.00000 173 -3.7268 2.00000 174 -3.7044 2.00000 175 -3.6276 2.00000 176 -3.6026 2.00000 177 -3.5361 2.00000 178 -3.4728 2.00000 179 -3.4677 2.00000 180 -3.4494 2.00000 181 -3.4393 2.00000 182 -3.3806 2.00000 183 -3.3444 2.00000 184 -3.3399 2.00000 185 -3.3149 2.00000 186 -3.3145 2.00000 187 -3.2799 2.00000 188 -3.2630 2.00000 189 -3.2566 2.00000 190 -3.2219 2.00000 191 -3.2045 2.00000 192 -3.1796 2.00000 193 -3.1554 2.00000 194 -3.0962 2.00000 195 -3.0801 2.00000 196 -3.0449 2.00000 197 -3.0146 2.00000 198 -3.0061 2.00000 199 -2.9437 2.00000 200 -2.9170 2.00000 201 -2.8741 2.00000 202 -2.7973 2.00000 203 -2.7803 2.00000 204 -2.7684 2.00000 205 -2.7546 2.00000 206 -2.7489 2.00000 207 -2.6828 2.00000 208 -2.6669 2.00000 209 -2.5351 2.00000 210 -2.5199 2.00000 211 -2.4480 2.00000 212 -2.4110 2.00000 213 -2.3841 2.00000 214 -2.3773 2.00000 215 -2.3421 2.00000 216 -2.3322 2.00000 217 -2.2891 2.00000 218 -2.1708 2.00000 219 -2.1615 2.00000 220 -2.1435 2.00000 221 -2.0829 2.00000 222 -2.0750 2.00000 223 -2.0167 2.00000 224 -1.9364 2.00000 225 -1.9156 2.00000 226 -1.9116 2.00000 227 -1.9116 2.00000 228 -1.9035 2.00000 229 -1.6671 2.00000 230 -1.6545 2.00000 231 -1.6530 2.00000 232 -1.6509 2.00000 233 -1.6388 2.00000 234 -1.6243 2.00000 235 -1.5693 2.00000 236 -1.5586 2.00000 237 -1.4523 2.00000 238 -1.4362 2.00000 239 -1.4070 2.00000 240 -1.3520 2.00000 241 -1.3316 2.00000 242 -1.3062 2.00000 243 -1.3052 2.00000 244 -1.2900 2.00000 245 -1.2663 2.00000 246 -1.2435 2.00000 247 -1.2085 2.00000 248 -1.2014 2.00000 249 -1.1870 2.00000 250 -1.1509 2.00000 251 -1.1438 2.00000 252 -1.1136 2.00000 253 -1.1001 2.00000 254 -1.0895 2.00000 255 -1.0778 2.00000 256 -1.0640 2.00000 257 -1.0477 2.00000 258 -1.0415 2.00000 259 -1.0410 2.00000 260 -1.0024 2.00000 261 -1.0020 2.00000 262 -1.0019 2.00000 263 -0.9718 2.00000 264 -0.9666 2.00000 265 -0.9652 2.00000 266 -0.9510 2.00000 267 -0.9046 2.00000 268 -0.8984 2.00000 269 -0.8946 2.00000 270 -0.8569 2.00000 271 -0.8455 2.00000 272 -0.8064 2.00000 273 -0.8001 2.00000 274 -0.7979 2.00000 275 -0.7246 2.00000 276 -0.7035 2.00000 277 -0.6936 2.00000 278 -0.6863 2.00000 279 -0.4996 2.00000 280 -0.4783 2.00000 281 5.0246 0.00000 282 5.2621 0.00000 283 6.0048 0.00000 284 6.0263 0.00000 285 6.1233 0.00000 286 6.2416 0.00000 287 6.3677 0.00000 288 6.5811 0.00000 289 6.5828 0.00000 290 6.6519 0.00000 291 6.8481 0.00000 292 6.8600 0.00000 293 6.9042 0.00000 294 6.9703 0.00000 295 7.1040 0.00000 296 7.1394 0.00000 297 7.1803 0.00000 298 7.2161 0.00000 299 7.2352 0.00000 300 7.3920 0.00000 301 7.4230 0.00000 302 7.4761 0.00000 303 7.5216 0.00000 304 7.5791 0.00000 305 7.6239 0.00000 306 7.6387 0.00000 307 7.6867 0.00000 308 7.7046 0.00000 309 7.7762 0.00000 310 7.8509 0.00000 311 7.8593 0.00000 312 7.8727 0.00000 313 7.8894 0.00000 314 7.8926 0.00000 315 7.9167 0.00000 316 7.9693 0.00000 317 8.0346 0.00000 318 8.0771 0.00000 319 8.0846 0.00000 320 8.1193 0.00000 321 8.1618 0.00000 322 8.2011 0.00000 323 8.2207 0.00000 324 8.2227 0.00000 325 8.3171 0.00000 326 8.3332 0.00000 327 8.3361 0.00000 328 8.3937 0.00000 329 8.3944 0.00000 330 8.4040 0.00000 331 8.4044 0.00000 332 8.5291 0.00000 333 8.5607 0.00000 334 8.5685 0.00000 335 8.5989 0.00000 336 8.6315 0.00000 337 8.6337 0.00000 338 8.6898 0.00000 339 8.6930 0.00000 340 8.7202 0.00000 341 8.7214 0.00000 342 8.7674 0.00000 343 8.7721 0.00000 344 8.7958 0.00000 345 8.8875 0.00000 346 8.9002 0.00000 347 8.9007 0.00000 348 8.9291 0.00000 349 8.9548 0.00000 350 8.9565 0.00000 351 9.0429 0.00000 352 9.0466 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2092 2.00000 2 -28.2092 2.00000 3 -27.8466 2.00000 4 -27.8466 2.00000 5 -27.7645 2.00000 6 -27.7645 2.00000 7 -27.7582 2.00000 8 -27.7582 2.00000 9 -23.5640 2.00000 10 -23.5567 2.00000 11 -23.4998 2.00000 12 -23.4954 2.00000 13 -23.2504 2.00000 14 -23.2439 2.00000 15 -23.1894 2.00000 16 -23.1858 2.00000 17 -20.1242 2.00000 18 -20.0825 2.00000 19 -20.0770 2.00000 20 -20.0206 2.00000 21 -19.9194 2.00000 22 -19.9080 2.00000 23 -19.8833 2.00000 24 -19.8831 2.00000 25 -19.8455 2.00000 26 -19.8396 2.00000 27 -19.7843 2.00000 28 -19.7835 2.00000 29 -19.7071 2.00000 30 -19.7070 2.00000 31 -19.6839 2.00000 32 -19.6717 2.00000 33 -19.6574 2.00000 34 -19.6473 2.00000 35 -19.6459 2.00000 36 -19.6139 2.00000 37 -19.4066 2.00000 38 -19.3778 2.00000 39 -19.3717 2.00000 40 -19.3582 2.00000 41 -19.3287 2.00000 42 -19.3193 2.00000 43 -19.2980 2.00000 44 -19.2966 2.00000 45 -19.2813 2.00000 46 -19.2704 2.00000 47 -19.2352 2.00000 48 -19.2141 2.00000 49 -19.1935 2.00000 50 -19.1679 2.00000 51 -19.0935 2.00000 52 -19.0688 2.00000 53 -19.0623 2.00000 54 -19.0554 2.00000 55 -19.0109 2.00000 56 -19.0067 2.00000 57 -19.0050 2.00000 58 -18.9927 2.00000 59 -18.9624 2.00000 60 -18.9420 2.00000 61 -18.9062 2.00000 62 -18.8820 2.00000 63 -13.5245 2.00000 64 -13.5243 2.00000 65 -12.9836 2.00000 66 -12.9832 2.00000 67 -12.8999 2.00000 68 -12.8994 2.00000 69 -12.8462 2.00000 70 -12.8460 2.00000 71 -11.7119 2.00000 72 -11.7116 2.00000 73 -11.7101 2.00000 74 -11.7096 2.00000 75 -11.6857 2.00000 76 -11.6855 2.00000 77 -11.3797 2.00000 78 -11.3796 2.00000 79 -11.3552 2.00000 80 -11.3549 2.00000 81 -11.3452 2.00000 82 -11.3451 2.00000 83 -11.3363 2.00000 84 -11.3358 2.00000 85 -11.3058 2.00000 86 -11.3057 2.00000 87 -11.2776 2.00000 88 -11.2775 2.00000 89 -11.2516 2.00000 90 -11.2512 2.00000 91 -11.2500 2.00000 92 -11.2497 2.00000 93 -11.2377 2.00000 94 -11.2375 2.00000 95 -9.5574 2.00000 96 -9.3721 2.00000 97 -9.3492 2.00000 98 -9.2576 2.00000 99 -9.1815 2.00000 100 -9.0726 2.00000 101 -9.0520 2.00000 102 -8.8855 2.00000 103 -8.1215 2.00000 104 -8.0816 2.00000 105 -8.0327 2.00000 106 -7.8602 2.00000 107 -7.8535 2.00000 108 -7.8134 2.00000 109 -7.7796 2.00000 110 -7.7426 2.00000 111 -7.7137 2.00000 112 -7.7041 2.00000 113 -7.6611 2.00000 114 -7.5783 2.00000 115 -7.5633 2.00000 116 -7.5428 2.00000 117 -7.5356 2.00000 118 -7.5153 2.00000 119 -7.4480 2.00000 120 -7.4306 2.00000 121 -7.4031 2.00000 122 -7.3169 2.00000 123 -7.3004 2.00000 124 -7.2211 2.00000 125 -7.2045 2.00000 126 -7.0872 2.00000 127 -7.0276 2.00000 128 -7.0070 2.00000 129 -6.8810 2.00000 130 -6.8500 2.00000 131 -6.8155 2.00000 132 -6.7878 2.00000 133 -6.7064 2.00000 134 -6.6837 2.00000 135 -6.6797 2.00000 136 -6.6691 2.00000 137 -6.5172 2.00000 138 -6.4626 2.00000 139 -6.4548 2.00000 140 -6.4494 2.00000 141 -6.4085 2.00000 142 -6.2936 2.00000 143 -6.2902 2.00000 144 -6.2873 2.00000 145 -6.0814 2.00000 146 -6.0686 2.00000 147 -5.8744 2.00000 148 -5.8564 2.00000 149 -5.4804 2.00000 150 -5.4460 2.00000 151 -5.3075 2.00000 152 -5.2995 2.00000 153 -5.0860 2.00000 154 -5.0834 2.00000 155 -5.0146 2.00000 156 -4.9807 2.00000 157 -4.8909 2.00000 158 -4.8719 2.00000 159 -4.7159 2.00000 160 -4.6993 2.00000 161 -4.6964 2.00000 162 -4.6738 2.00000 163 -4.5689 2.00000 164 -4.5596 2.00000 165 -4.4549 2.00000 166 -4.4252 2.00000 167 -4.3860 2.00000 168 -4.3474 2.00000 169 -3.9270 2.00000 170 -3.9183 2.00000 171 -3.8565 2.00000 172 -3.7479 2.00000 173 -3.7256 2.00000 174 -3.7147 2.00000 175 -3.6353 2.00000 176 -3.5906 2.00000 177 -3.5184 2.00000 178 -3.4773 2.00000 179 -3.4707 2.00000 180 -3.4644 2.00000 181 -3.4552 2.00000 182 -3.3652 2.00000 183 -3.3524 2.00000 184 -3.3429 2.00000 185 -3.3240 2.00000 186 -3.2942 2.00000 187 -3.2923 2.00000 188 -3.2637 2.00000 189 -3.2398 2.00000 190 -3.2185 2.00000 191 -3.1987 2.00000 192 -3.1737 2.00000 193 -3.1681 2.00000 194 -3.0755 2.00000 195 -3.0660 2.00000 196 -3.0588 2.00000 197 -3.0029 2.00000 198 -2.9967 2.00000 199 -2.9240 2.00000 200 -2.9220 2.00000 201 -2.8683 2.00000 202 -2.8654 2.00000 203 -2.7862 2.00000 204 -2.7730 2.00000 205 -2.7530 2.00000 206 -2.7280 2.00000 207 -2.6875 2.00000 208 -2.6754 2.00000 209 -2.5280 2.00000 210 -2.4989 2.00000 211 -2.4457 2.00000 212 -2.4079 2.00000 213 -2.3861 2.00000 214 -2.3861 2.00000 215 -2.3386 2.00000 216 -2.3251 2.00000 217 -2.2946 2.00000 218 -2.1954 2.00000 219 -2.1743 2.00000 220 -2.1181 2.00000 221 -2.0805 2.00000 222 -2.0745 2.00000 223 -2.0228 2.00000 224 -1.9305 2.00000 225 -1.9304 2.00000 226 -1.9250 2.00000 227 -1.9164 2.00000 228 -1.8954 2.00000 229 -1.6745 2.00000 230 -1.6494 2.00000 231 -1.6460 2.00000 232 -1.6453 2.00000 233 -1.6393 2.00000 234 -1.6178 2.00000 235 -1.5751 2.00000 236 -1.5418 2.00000 237 -1.4626 2.00000 238 -1.4350 2.00000 239 -1.4070 2.00000 240 -1.3522 2.00000 241 -1.3332 2.00000 242 -1.3125 2.00000 243 -1.3003 2.00000 244 -1.2890 2.00000 245 -1.2584 2.00000 246 -1.2462 2.00000 247 -1.2353 2.00000 248 -1.1915 2.00000 249 -1.1768 2.00000 250 -1.1546 2.00000 251 -1.1338 2.00000 252 -1.1306 2.00000 253 -1.1145 2.00000 254 -1.1059 2.00000 255 -1.0924 2.00000 256 -1.0604 2.00000 257 -1.0460 2.00000 258 -1.0212 2.00000 259 -1.0092 2.00000 260 -1.0047 2.00000 261 -0.9829 2.00000 262 -0.9735 2.00000 263 -0.9697 2.00000 264 -0.9620 2.00000 265 -0.9574 2.00000 266 -0.9404 2.00000 267 -0.9388 2.00000 268 -0.9181 2.00000 269 -0.8799 2.00000 270 -0.8639 2.00000 271 -0.8389 2.00000 272 -0.8346 2.00000 273 -0.7996 2.00000 274 -0.7965 2.00000 275 -0.7531 2.00000 276 -0.7131 2.00000 277 -0.6961 2.00000 278 -0.6394 2.00000 279 -0.5011 2.00000 280 -0.4924 2.00000 281 5.1941 0.00000 282 5.5166 0.00000 283 5.5779 0.00000 284 5.6529 0.00000 285 6.1797 0.00000 286 6.2454 0.00000 287 6.4150 0.00000 288 6.5554 0.00000 289 6.5623 0.00000 290 6.7049 0.00000 291 6.8821 0.00000 292 6.9035 0.00000 293 6.9995 0.00000 294 7.1362 0.00000 295 7.1509 0.00000 296 7.1679 0.00000 297 7.2169 0.00000 298 7.2915 0.00000 299 7.3198 0.00000 300 7.3387 0.00000 301 7.4279 0.00000 302 7.4669 0.00000 303 7.4693 0.00000 304 7.6119 0.00000 305 7.6178 0.00000 306 7.6445 0.00000 307 7.6949 0.00000 308 7.7168 0.00000 309 7.7341 0.00000 310 7.7639 0.00000 311 7.8375 0.00000 312 7.8647 0.00000 313 7.8669 0.00000 314 7.9151 0.00000 315 7.9476 0.00000 316 7.9835 0.00000 317 8.0023 0.00000 318 8.0220 0.00000 319 8.0756 0.00000 320 8.0912 0.00000 321 8.1509 0.00000 322 8.2039 0.00000 323 8.2363 0.00000 324 8.2434 0.00000 325 8.2804 0.00000 326 8.2923 0.00000 327 8.3270 0.00000 328 8.3398 0.00000 329 8.3825 0.00000 330 8.4205 0.00000 331 8.4460 0.00000 332 8.4462 0.00000 333 8.4718 0.00000 334 8.5349 0.00000 335 8.5745 0.00000 336 8.6111 0.00000 337 8.6311 0.00000 338 8.6351 0.00000 339 8.6604 0.00000 340 8.7347 0.00000 341 8.7554 0.00000 342 8.7911 0.00000 343 8.8364 0.00000 344 8.8712 0.00000 345 8.8879 0.00000 346 8.9187 0.00000 347 8.9511 0.00000 348 8.9641 0.00000 349 8.9711 0.00000 350 9.0057 0.00000 351 9.0427 0.00000 352 9.0743 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2092 2.00000 2 -28.2092 2.00000 3 -27.8467 2.00000 4 -27.8466 2.00000 5 -27.7645 2.00000 6 -27.7645 2.00000 7 -27.7582 2.00000 8 -27.7582 2.00000 9 -23.5632 2.00000 10 -23.5575 2.00000 11 -23.5006 2.00000 12 -23.4946 2.00000 13 -23.2509 2.00000 14 -23.2434 2.00000 15 -23.1890 2.00000 16 -23.1863 2.00000 17 -20.1245 2.00000 18 -20.0827 2.00000 19 -20.0765 2.00000 20 -20.0200 2.00000 21 -19.9175 2.00000 22 -19.9089 2.00000 23 -19.8877 2.00000 24 -19.8817 2.00000 25 -19.8426 2.00000 26 -19.8397 2.00000 27 -19.7855 2.00000 28 -19.7836 2.00000 29 -19.7085 2.00000 30 -19.7057 2.00000 31 -19.6856 2.00000 32 -19.6690 2.00000 33 -19.6569 2.00000 34 -19.6490 2.00000 35 -19.6462 2.00000 36 -19.6131 2.00000 37 -19.4034 2.00000 38 -19.3799 2.00000 39 -19.3718 2.00000 40 -19.3594 2.00000 41 -19.3337 2.00000 42 -19.3152 2.00000 43 -19.2999 2.00000 44 -19.2939 2.00000 45 -19.2812 2.00000 46 -19.2702 2.00000 47 -19.2407 2.00000 48 -19.2064 2.00000 49 -19.1907 2.00000 50 -19.1719 2.00000 51 -19.0936 2.00000 52 -19.0689 2.00000 53 -19.0627 2.00000 54 -19.0557 2.00000 55 -19.0114 2.00000 56 -19.0076 2.00000 57 -19.0038 2.00000 58 -18.9920 2.00000 59 -18.9625 2.00000 60 -18.9418 2.00000 61 -18.9061 2.00000 62 -18.8822 2.00000 63 -13.5249 2.00000 64 -13.5239 2.00000 65 -12.9855 2.00000 66 -12.9813 2.00000 67 -12.9005 2.00000 68 -12.8986 2.00000 69 -12.8484 2.00000 70 -12.8438 2.00000 71 -11.7118 2.00000 72 -11.7116 2.00000 73 -11.7114 2.00000 74 -11.7085 2.00000 75 -11.6857 2.00000 76 -11.6854 2.00000 77 -11.3818 2.00000 78 -11.3768 2.00000 79 -11.3542 2.00000 80 -11.3541 2.00000 81 -11.3495 2.00000 82 -11.3464 2.00000 83 -11.3354 2.00000 84 -11.3335 2.00000 85 -11.3066 2.00000 86 -11.3058 2.00000 87 -11.2802 2.00000 88 -11.2750 2.00000 89 -11.2526 2.00000 90 -11.2517 2.00000 91 -11.2501 2.00000 92 -11.2477 2.00000 93 -11.2391 2.00000 94 -11.2363 2.00000 95 -9.5572 2.00000 96 -9.3712 2.00000 97 -9.3477 2.00000 98 -9.2499 2.00000 99 -9.1859 2.00000 100 -9.0757 2.00000 101 -9.0592 2.00000 102 -8.8806 2.00000 103 -8.1227 2.00000 104 -8.0805 2.00000 105 -8.0329 2.00000 106 -7.8731 2.00000 107 -7.8366 2.00000 108 -7.8218 2.00000 109 -7.7769 2.00000 110 -7.7507 2.00000 111 -7.7351 2.00000 112 -7.6648 2.00000 113 -7.6476 2.00000 114 -7.5993 2.00000 115 -7.5802 2.00000 116 -7.5403 2.00000 117 -7.5392 2.00000 118 -7.4776 2.00000 119 -7.4468 2.00000 120 -7.4381 2.00000 121 -7.4013 2.00000 122 -7.3240 2.00000 123 -7.3103 2.00000 124 -7.2402 2.00000 125 -7.1876 2.00000 126 -7.0780 2.00000 127 -7.0261 2.00000 128 -6.9961 2.00000 129 -6.8877 2.00000 130 -6.8722 2.00000 131 -6.8076 2.00000 132 -6.7498 2.00000 133 -6.7459 2.00000 134 -6.7395 2.00000 135 -6.6616 2.00000 136 -6.6389 2.00000 137 -6.4975 2.00000 138 -6.4608 2.00000 139 -6.4560 2.00000 140 -6.4530 2.00000 141 -6.4071 2.00000 142 -6.3143 2.00000 143 -6.2927 2.00000 144 -6.2686 2.00000 145 -6.0951 2.00000 146 -6.0513 2.00000 147 -5.8695 2.00000 148 -5.8672 2.00000 149 -5.4976 2.00000 150 -5.3890 2.00000 151 -5.3428 2.00000 152 -5.2962 2.00000 153 -5.1067 2.00000 154 -5.0720 2.00000 155 -5.0162 2.00000 156 -4.9728 2.00000 157 -4.9486 2.00000 158 -4.8053 2.00000 159 -4.7194 2.00000 160 -4.6915 2.00000 161 -4.6900 2.00000 162 -4.6836 2.00000 163 -4.6111 2.00000 164 -4.5402 2.00000 165 -4.4483 2.00000 166 -4.4327 2.00000 167 -4.3832 2.00000 168 -4.3521 2.00000 169 -3.9275 2.00000 170 -3.9106 2.00000 171 -3.8712 2.00000 172 -3.7471 2.00000 173 -3.7417 2.00000 174 -3.6881 2.00000 175 -3.6189 2.00000 176 -3.5795 2.00000 177 -3.5070 2.00000 178 -3.5034 2.00000 179 -3.4805 2.00000 180 -3.4615 2.00000 181 -3.4398 2.00000 182 -3.3963 2.00000 183 -3.3613 2.00000 184 -3.3317 2.00000 185 -3.2971 2.00000 186 -3.2911 2.00000 187 -3.2802 2.00000 188 -3.2490 2.00000 189 -3.2404 2.00000 190 -3.2205 2.00000 191 -3.2158 2.00000 192 -3.1702 2.00000 193 -3.1689 2.00000 194 -3.0982 2.00000 195 -3.0874 2.00000 196 -3.0691 2.00000 197 -2.9981 2.00000 198 -2.9715 2.00000 199 -2.9368 2.00000 200 -2.9075 2.00000 201 -2.8603 2.00000 202 -2.8551 2.00000 203 -2.7981 2.00000 204 -2.7761 2.00000 205 -2.7536 2.00000 206 -2.7092 2.00000 207 -2.6840 2.00000 208 -2.6689 2.00000 209 -2.5641 2.00000 210 -2.4823 2.00000 211 -2.4362 2.00000 212 -2.4229 2.00000 213 -2.3803 2.00000 214 -2.3781 2.00000 215 -2.3482 2.00000 216 -2.3208 2.00000 217 -2.2951 2.00000 218 -2.1847 2.00000 219 -2.1641 2.00000 220 -2.1321 2.00000 221 -2.0895 2.00000 222 -2.0840 2.00000 223 -2.0255 2.00000 224 -1.9550 2.00000 225 -1.9234 2.00000 226 -1.9131 2.00000 227 -1.9114 2.00000 228 -1.9097 2.00000 229 -1.6714 2.00000 230 -1.6562 2.00000 231 -1.6410 2.00000 232 -1.6401 2.00000 233 -1.6286 2.00000 234 -1.6212 2.00000 235 -1.5670 2.00000 236 -1.5382 2.00000 237 -1.4509 2.00000 238 -1.4402 2.00000 239 -1.4023 2.00000 240 -1.3840 2.00000 241 -1.3307 2.00000 242 -1.3203 2.00000 243 -1.3100 2.00000 244 -1.3030 2.00000 245 -1.2812 2.00000 246 -1.2574 2.00000 247 -1.2032 2.00000 248 -1.2016 2.00000 249 -1.1523 2.00000 250 -1.1476 2.00000 251 -1.1471 2.00000 252 -1.1274 2.00000 253 -1.0954 2.00000 254 -1.0652 2.00000 255 -1.0652 2.00000 256 -1.0550 2.00000 257 -1.0474 2.00000 258 -1.0427 2.00000 259 -1.0367 2.00000 260 -1.0135 2.00000 261 -0.9930 2.00000 262 -0.9840 2.00000 263 -0.9748 2.00000 264 -0.9657 2.00000 265 -0.9606 2.00000 266 -0.9341 2.00000 267 -0.9175 2.00000 268 -0.8931 2.00000 269 -0.8807 2.00000 270 -0.8650 2.00000 271 -0.8491 2.00000 272 -0.8371 2.00000 273 -0.8006 2.00000 274 -0.7946 2.00000 275 -0.7670 2.00000 276 -0.7226 2.00000 277 -0.6902 2.00000 278 -0.6451 2.00000 279 -0.4916 2.00000 280 -0.4914 2.00000 281 5.2807 0.00000 282 5.5272 0.00000 283 5.7378 0.00000 284 5.7745 0.00000 285 5.8365 0.00000 286 5.9995 0.00000 287 6.1567 0.00000 288 6.4937 0.00000 289 6.7916 0.00000 290 6.8022 0.00000 291 6.9552 0.00000 292 7.0531 0.00000 293 7.0632 0.00000 294 7.1222 0.00000 295 7.1562 0.00000 296 7.2058 0.00000 297 7.2140 0.00000 298 7.2557 0.00000 299 7.2968 0.00000 300 7.3934 0.00000 301 7.4450 0.00000 302 7.5223 0.00000 303 7.5708 0.00000 304 7.5815 0.00000 305 7.5982 0.00000 306 7.6686 0.00000 307 7.7023 0.00000 308 7.7129 0.00000 309 7.7302 0.00000 310 7.8216 0.00000 311 7.8351 0.00000 312 7.8442 0.00000 313 7.8569 0.00000 314 7.9204 0.00000 315 7.9350 0.00000 316 7.9632 0.00000 317 7.9947 0.00000 318 8.0319 0.00000 319 8.0525 0.00000 320 8.0848 0.00000 321 8.1007 0.00000 322 8.1403 0.00000 323 8.1727 0.00000 324 8.2204 0.00000 325 8.2326 0.00000 326 8.2718 0.00000 327 8.2751 0.00000 328 8.3468 0.00000 329 8.4096 0.00000 330 8.4263 0.00000 331 8.4448 0.00000 332 8.4785 0.00000 333 8.5237 0.00000 334 8.5737 0.00000 335 8.5751 0.00000 336 8.6122 0.00000 337 8.6497 0.00000 338 8.6508 0.00000 339 8.6666 0.00000 340 8.6721 0.00000 341 8.7335 0.00000 342 8.7501 0.00000 343 8.7532 0.00000 344 8.8566 0.00000 345 8.8583 0.00000 346 8.9422 0.00000 347 8.9803 0.00000 348 8.9986 0.00000 349 9.0360 0.00000 350 9.0408 0.00000 351 9.0673 0.00000 352 9.0704 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 -14.711 0.100 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.100 -2.127 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.785 0.000 -0.000 -16.537 0.000 -0.000 -0.001 -0.001 0.000 -16.787 0.000 0.000 -16.540 0.000 -0.001 -0.001 -0.000 0.000 -16.786 -0.000 0.000 -16.538 0.000 0.000 -16.537 0.000 -0.000 -16.286 0.000 -0.000 -0.001 -0.001 0.000 -16.540 0.000 0.000 -16.288 0.000 -0.001 -0.001 -0.000 0.000 -16.538 -0.000 0.000 -16.287 -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 -0.005 -0.000 -0.013 -0.022 0.000 0.014 0.022 -0.000 -0.000 0.001 -0.000 0.000 -0.005 0.209 0.000 0.072 0.010 -0.000 -0.063 0.001 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.213 0.000 0.000 -1.210 -0.000 -0.000 0.031 0.006 0.000 0.000 -0.000 -0.013 0.072 0.000 3.075 -0.041 -0.000 -1.101 0.041 0.000 -0.000 0.030 -0.014 -0.005 -0.022 0.010 0.000 -0.041 3.238 -0.000 0.041 -1.244 0.000 0.000 -0.017 -0.010 -0.010 0.000 -0.000 -1.210 -0.000 -0.000 1.220 0.000 0.000 -0.025 -0.006 -0.000 -0.000 0.000 0.014 -0.063 -0.000 -1.101 0.041 0.000 1.137 -0.042 -0.000 0.000 -0.024 0.014 0.005 0.022 0.001 -0.000 0.041 -1.244 0.000 -0.042 1.261 -0.000 -0.000 0.013 0.009 0.010 -0.000 -0.000 0.031 0.000 0.000 -0.025 -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 -0.000 0.000 0.030 -0.017 -0.000 -0.024 0.013 -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 0.010 0.000 -0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2924880 Edisp (eV): -12.37636 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.36425 1133.36425 1133.36425 Ewald -5185.80769 -8239.65772 -7165.71351 -0.00006 0.00007 395.73371 Hartree 6019.27942 3963.94101 4404.41265 0.00003 -0.00003 276.56229 E(xc) -2508.75190 -2513.55124 -2509.88772 0.00004 0.00000 1.13048 Local -9092.66940 -4204.72698 -5503.92569 0.00053 -0.00000 -655.35365 n-local -684.17273 -693.58613 -684.03800 0.00428 -0.00338 -2.24267 augment 156.83135 170.62170 155.76924 -0.00035 0.00004 -0.37342 Kinetic 10176.76123 10398.50409 10183.54102 0.06619 -0.00102 -15.89770 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97326 -14.99395 -13.64074 -0.00000 0.00000 0.43626 ------------------------------------------------------------------------------------- Total 0.86127 -0.08498 -0.11849 -0.00000 -0.00000 -0.00469 in kB 0.90572 -0.08937 -0.12460 -0.00000 -0.00000 -0.00493 external pressure = 0.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.55 direct lattice vectors reciprocal lattice vectors 19.880883425 -0.000000000 -0.211594538 0.050351197 -0.062270333 0.004850181 9.940441712 8.029505775 -0.105797264 -0.000000000 0.124540666 -0.000000000 -0.920290088 0.000000000 9.553810466 0.001115161 -0.000000000 0.104777698 length of vectors 19.882009406 12.778753362 9.598032520 0.080226938 0.124540666 0.104783633 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.473E-05 0.546E+02 0.126E+03 -.221E-05 -.550E+02 0.487E+00 0.809E-12 0.392E+00 0.452E-02 0.103E-06 0.216E-03 0.127E+03 -.473E-05 -.546E+02 -.126E+03 0.221E-05 0.550E+02 -.487E+00 -.809E-12 -.392E+00 -.452E-02 -.103E-06 -.216E-03 -.140E+03 0.101E-05 0.609E+02 0.139E+03 0.224E-05 -.612E+02 0.624E+00 0.535E-12 0.259E+00 0.148E-02 -.181E-06 0.656E-03 0.140E+03 -.101E-05 -.609E+02 -.139E+03 -.224E-05 0.612E+02 -.624E+00 -.535E-12 -.259E+00 -.148E-02 0.181E-06 -.656E-03 -.354E+02 -.744E+02 -.649E+02 0.348E+02 0.739E+02 0.654E+02 0.548E+00 0.532E+00 -.391E+00 0.194E-02 0.339E-04 -.184E-02 0.354E+02 -.744E+02 0.649E+02 -.348E+02 0.739E+02 -.654E+02 -.548E+00 0.532E+00 0.391E+00 -.194E-02 0.337E-04 0.184E-02 0.354E+02 0.744E+02 0.649E+02 -.348E+02 -.739E+02 -.654E+02 -.548E+00 -.532E+00 0.391E+00 -.194E-02 -.339E-04 0.184E-02 -.354E+02 0.744E+02 -.649E+02 0.348E+02 -.739E+02 0.654E+02 0.548E+00 -.532E+00 -.391E+00 0.194E-02 -.337E-04 -.184E-02 -.888E-11 -.133E-12 -.774E-12 0.417E-13 0.115E-13 0.387E-13 0.258E-25 0.768E-26 0.000E+00 0.960E-12 -.861E-13 -.299E-14 -.338E-13 -.423E-13 -.738E-14 0.101E-12 -.997E-14 0.937E-15 0.258E-25 -.663E-25 0.207E-24 -.166E-11 -.102E-11 -.161E-11 -.162E-13 0.135E-13 -.202E-13 0.158E-13 -.376E-13 0.532E-14 -.582E-25 0.181E-25 0.517E-25 -.915E-12 0.603E-12 0.385E-12 0.264E-11 0.956E-12 -.197E-11 -.847E-13 -.431E-12 -.239E-12 0.213E-24 0.474E-25 0.000E+00 -.587E-12 -.230E-12 0.707E-12 -.988E+00 0.530E+00 0.219E+01 0.992E+00 -.354E+00 -.255E+01 -.215E-02 -.147E+00 0.347E+00 -.147E-03 -.164E-03 0.655E-03 0.988E+00 0.530E+00 -.219E+01 -.992E+00 -.354E+00 0.255E+01 0.215E-02 -.147E+00 -.347E+00 0.147E-03 -.164E-03 -.655E-03 0.988E+00 -.530E+00 -.219E+01 -.992E+00 0.354E+00 0.255E+01 0.215E-02 0.147E+00 -.347E+00 0.147E-03 0.164E-03 -.655E-03 -.988E+00 -.530E+00 0.219E+01 0.992E+00 0.354E+00 -.255E+01 -.215E-02 0.147E+00 0.347E+00 -.147E-03 0.164E-03 0.655E-03 -.536E+02 0.373E+01 -.566E+01 0.528E+02 -.567E+01 0.625E+01 0.883E+00 0.194E+01 -.607E+00 0.903E-03 -.141E-02 0.106E-02 0.536E+02 0.373E+01 0.566E+01 -.528E+02 -.567E+01 -.625E+01 -.883E+00 0.194E+01 0.607E+00 -.903E-03 -.141E-02 -.106E-02 0.536E+02 -.373E+01 0.566E+01 -.528E+02 0.567E+01 -.625E+01 -.883E+00 -.194E+01 0.607E+00 -.903E-03 0.141E-02 -.106E-02 -.536E+02 -.373E+01 -.566E+01 0.528E+02 0.567E+01 0.625E+01 0.883E+00 -.194E+01 -.607E+00 0.903E-03 0.141E-02 0.106E-02 0.504E+02 -.345E+01 0.116E+02 -.530E+02 0.494E+01 -.114E+02 0.260E+01 -.145E+01 -.137E+00 -.174E-02 -.511E-03 0.596E-03 -.504E+02 -.345E+01 -.116E+02 0.530E+02 0.494E+01 0.114E+02 -.260E+01 -.145E+01 0.137E+00 0.174E-02 -.511E-03 -.596E-03 -.504E+02 0.345E+01 -.116E+02 0.530E+02 -.494E+01 0.114E+02 -.260E+01 0.145E+01 0.137E+00 0.174E-02 0.511E-03 -.596E-03 0.504E+02 0.345E+01 0.116E+02 -.530E+02 -.494E+01 -.114E+02 0.260E+01 0.145E+01 -.137E+00 -.174E-02 0.511E-03 0.596E-03 0.115E+02 -.203E-05 -.559E+02 -.119E+02 -.615E-06 0.561E+02 0.390E+00 -.471E-12 -.229E+00 0.627E-03 -.563E-07 0.500E-02 -.115E+02 0.203E-05 0.559E+02 0.119E+02 0.615E-06 -.561E+02 -.390E+00 0.471E-12 0.229E+00 -.627E-03 0.563E-07 -.500E-02 0.347E+02 -.614E-06 0.742E+02 -.353E+02 0.244E-05 -.747E+02 0.607E+00 0.947E-12 0.459E+00 0.191E-02 -.113E-06 0.482E-03 -.347E+02 0.613E-06 -.742E+02 0.353E+02 -.244E-05 0.747E+02 -.607E+00 -.947E-12 -.459E+00 -.191E-02 0.113E-06 -.482E-03 0.210E+02 -.817E+02 0.309E+02 -.212E+02 0.819E+02 -.314E+02 0.240E+00 -.169E+00 0.388E+00 -.601E-03 0.859E-03 -.101E-02 -.210E+02 -.817E+02 -.309E+02 0.212E+02 0.819E+02 0.314E+02 -.240E+00 -.169E+00 -.388E+00 0.601E-03 0.859E-03 0.101E-02 -.210E+02 0.817E+02 -.309E+02 0.212E+02 -.819E+02 0.314E+02 -.240E+00 0.169E+00 -.388E+00 0.601E-03 -.859E-03 0.101E-02 0.210E+02 0.817E+02 0.309E+02 -.212E+02 -.819E+02 -.314E+02 0.240E+00 0.169E+00 0.388E+00 -.601E-03 -.859E-03 -.101E-02 0.243E+02 -.226E+03 0.994E+02 -.342E+02 0.262E+03 -.120E+03 0.996E+01 -.354E+02 0.201E+02 0.131E-02 -.135E-02 -.531E-03 -.243E+02 -.226E+03 -.994E+02 0.342E+02 0.262E+03 0.120E+03 -.996E+01 -.354E+02 -.201E+02 -.131E-02 -.135E-02 0.531E-03 -.243E+02 0.226E+03 -.994E+02 0.342E+02 -.262E+03 0.120E+03 -.996E+01 0.354E+02 -.201E+02 -.131E-02 0.135E-02 0.531E-03 0.243E+02 0.226E+03 0.994E+02 -.342E+02 -.262E+03 -.120E+03 0.996E+01 0.354E+02 0.201E+02 0.131E-02 0.135E-02 -.531E-03 0.963E+01 0.233E+03 0.113E+03 -.183E+02 -.269E+03 -.135E+03 0.873E+01 0.360E+02 0.222E+02 -.339E-03 -.292E-02 0.182E-02 -.963E+01 0.233E+03 -.113E+03 0.183E+02 -.269E+03 0.135E+03 -.873E+01 0.360E+02 -.222E+02 0.339E-03 -.292E-02 -.182E-02 -.963E+01 -.233E+03 -.113E+03 0.183E+02 0.269E+03 0.135E+03 -.873E+01 -.360E+02 -.222E+02 0.339E-03 0.292E-02 -.182E-02 0.963E+01 -.233E+03 0.113E+03 -.183E+02 0.269E+03 -.135E+03 0.873E+01 -.360E+02 0.222E+02 -.339E-03 0.292E-02 0.182E-02 0.352E+02 0.125E+02 -.235E+03 -.493E+02 -.143E+02 0.276E+03 0.141E+02 0.181E+01 -.412E+02 0.950E-03 -.463E-03 0.145E-03 -.352E+02 0.125E+02 0.235E+03 0.493E+02 -.143E+02 -.276E+03 -.141E+02 0.181E+01 0.412E+02 -.950E-03 -.463E-03 -.145E-03 -.352E+02 -.125E+02 0.235E+03 0.493E+02 0.143E+02 -.276E+03 -.141E+02 -.181E+01 0.412E+02 -.950E-03 0.463E-03 -.145E-03 0.352E+02 -.125E+02 -.235E+03 -.493E+02 0.143E+02 0.276E+03 0.141E+02 -.181E+01 -.412E+02 0.950E-03 0.463E-03 0.145E-03 -.120E+02 -.204E+03 0.995E+02 0.361E+01 0.238E+03 -.116E+03 0.840E+01 -.340E+02 0.164E+02 0.638E-03 -.772E-03 0.149E-02 0.120E+02 -.204E+03 -.995E+02 -.361E+01 0.238E+03 0.116E+03 -.840E+01 -.340E+02 -.164E+02 -.638E-03 -.772E-03 -.149E-02 0.120E+02 0.204E+03 -.995E+02 -.361E+01 -.238E+03 0.116E+03 -.840E+01 0.340E+02 -.164E+02 -.638E-03 0.772E-03 -.149E-02 -.120E+02 0.204E+03 0.995E+02 0.361E+01 -.238E+03 -.116E+03 0.840E+01 0.340E+02 0.164E+02 0.638E-03 0.772E-03 0.149E-02 0.802E+01 0.195E+03 0.104E+03 -.184E+02 -.227E+03 -.121E+03 0.104E+02 0.323E+02 0.165E+02 0.259E-02 0.867E-03 -.247E-03 -.802E+01 0.195E+03 -.104E+03 0.184E+02 -.227E+03 0.121E+03 -.104E+02 0.323E+02 -.165E+02 -.259E-02 0.867E-03 0.247E-03 -.802E+01 -.195E+03 -.104E+03 0.184E+02 0.227E+03 0.121E+03 -.104E+02 -.323E+02 -.165E+02 -.259E-02 -.867E-03 0.247E-03 0.802E+01 -.195E+03 0.104E+03 -.184E+02 0.227E+03 -.121E+03 0.104E+02 -.323E+02 0.165E+02 0.259E-02 -.867E-03 -.247E-03 0.259E+02 -.122E+02 -.222E+03 -.384E+02 0.137E+02 0.261E+03 0.125E+02 -.157E+01 -.387E+02 -.618E-04 -.814E-03 0.108E-02 -.259E+02 -.122E+02 0.222E+03 0.384E+02 0.137E+02 -.261E+03 -.125E+02 -.157E+01 0.387E+02 0.616E-04 -.814E-03 -.108E-02 -.259E+02 0.122E+02 0.222E+03 0.384E+02 -.137E+02 -.261E+03 -.125E+02 0.157E+01 0.387E+02 0.618E-04 0.814E-03 -.108E-02 0.259E+02 0.122E+02 -.222E+03 -.384E+02 -.137E+02 0.261E+03 0.125E+02 0.157E+01 -.387E+02 -.616E-04 0.814E-03 0.108E-02 -.248E+03 -.473E+02 -.116E+02 0.288E+03 0.536E+02 0.154E+02 -.404E+02 -.637E+01 -.383E+01 0.103E-02 -.875E-03 0.735E-03 0.248E+03 -.473E+02 0.116E+02 -.288E+03 0.536E+02 -.154E+02 0.404E+02 -.637E+01 0.383E+01 -.103E-02 -.875E-03 -.735E-03 0.248E+03 0.473E+02 0.116E+02 -.288E+03 -.536E+02 -.154E+02 0.404E+02 0.637E+01 0.383E+01 -.103E-02 0.875E-03 -.735E-03 -.248E+03 0.473E+02 -.116E+02 0.288E+03 -.536E+02 0.154E+02 -.404E+02 0.637E+01 -.383E+01 0.103E-02 0.875E-03 0.735E-03 -.278E+03 0.169E+02 -.155E+01 0.325E+03 -.185E+02 0.260E+01 -.470E+02 0.157E+01 -.108E+01 -.242E-02 -.379E-03 -.781E-03 0.278E+03 0.169E+02 0.155E+01 -.325E+03 -.185E+02 -.260E+01 0.470E+02 0.157E+01 0.108E+01 0.242E-02 -.379E-03 0.781E-03 0.278E+03 -.169E+02 0.155E+01 -.325E+03 0.185E+02 -.260E+01 0.470E+02 -.157E+01 0.108E+01 0.242E-02 0.379E-03 0.781E-03 -.278E+03 -.169E+02 -.155E+01 0.325E+03 0.185E+02 0.260E+01 -.470E+02 -.157E+01 -.108E+01 -.242E-02 0.379E-03 -.781E-03 -.110E+02 -.445E-06 -.122E+03 -.319E+01 0.245E-05 0.891E+02 0.142E+02 0.669E-10 0.325E+02 -.193E-02 0.847E-07 0.623E-02 0.110E+02 0.445E-06 0.122E+03 0.319E+01 -.245E-05 -.891E+02 -.142E+02 -.669E-10 -.325E+02 0.193E-02 -.847E-07 -.623E-02 0.939E+00 0.175E-05 -.110E+03 -.522E+01 -.207E-05 0.776E+02 0.428E+01 0.677E-10 0.328E+02 -.301E-03 0.391E-07 -.235E-03 -.939E+00 -.175E-05 0.110E+03 0.522E+01 0.207E-05 -.776E+02 -.428E+01 -.677E-10 -.328E+02 0.301E-03 -.391E-07 0.235E-03 0.260E+02 0.533E+02 -.928E+00 -.311E+02 -.212E+02 -.923E+01 0.507E+01 -.320E+02 0.102E+02 0.237E-02 0.588E-03 -.811E-03 -.260E+02 0.533E+02 0.928E+00 0.311E+02 -.212E+02 0.923E+01 -.507E+01 -.320E+02 -.102E+02 -.237E-02 0.588E-03 0.811E-03 -.260E+02 -.533E+02 0.928E+00 0.311E+02 0.212E+02 0.923E+01 -.507E+01 0.320E+02 -.102E+02 -.237E-02 -.588E-03 0.811E-03 0.260E+02 -.533E+02 -.928E+00 -.311E+02 0.212E+02 -.923E+01 0.507E+01 0.320E+02 0.102E+02 0.237E-02 -.588E-03 -.811E-03 0.189E+02 -.107E+03 0.157E+03 -.537E+02 0.998E+02 -.175E+03 0.348E+02 0.669E+01 0.187E+02 -.882E-04 -.107E-03 -.114E-02 -.189E+02 -.107E+03 -.157E+03 0.537E+02 0.998E+02 0.175E+03 -.348E+02 0.669E+01 -.187E+02 0.881E-04 -.107E-03 0.114E-02 -.189E+02 0.107E+03 -.157E+03 0.537E+02 -.998E+02 0.175E+03 -.348E+02 -.669E+01 -.187E+02 0.882E-04 0.107E-03 0.114E-02 0.189E+02 0.107E+03 0.157E+03 -.537E+02 -.998E+02 -.175E+03 0.348E+02 -.669E+01 0.187E+02 -.881E-04 0.107E-03 -.114E-02 0.222E+02 0.105E+03 0.112E+03 -.592E+02 -.923E+02 -.115E+03 0.370E+02 -.124E+02 0.291E+01 0.363E-02 0.673E-03 -.521E-02 -.222E+02 0.105E+03 -.112E+03 0.592E+02 -.923E+02 0.115E+03 -.370E+02 -.124E+02 -.291E+01 -.363E-02 0.673E-03 0.521E-02 -.222E+02 -.105E+03 -.112E+03 0.592E+02 0.923E+02 0.115E+03 -.370E+02 0.124E+02 -.291E+01 -.363E-02 -.673E-03 0.521E-02 0.222E+02 -.105E+03 0.112E+03 -.592E+02 0.923E+02 -.115E+03 0.370E+02 0.124E+02 0.291E+01 0.363E-02 -.673E-03 -.521E-02 -.172E+02 0.343E+02 -.291E+02 0.383E+02 -.121E+02 0.421E+02 -.211E+02 -.223E+02 -.130E+02 0.264E-02 -.331E-02 0.353E-02 0.172E+02 0.343E+02 0.291E+02 -.383E+02 -.121E+02 -.421E+02 0.211E+02 -.223E+02 0.130E+02 -.264E-02 -.331E-02 -.353E-02 0.172E+02 -.343E+02 0.291E+02 -.383E+02 0.121E+02 -.421E+02 0.211E+02 0.223E+02 0.130E+02 -.264E-02 0.331E-02 -.353E-02 -.172E+02 -.343E+02 -.291E+02 0.383E+02 0.121E+02 0.421E+02 -.211E+02 0.223E+02 -.130E+02 0.264E-02 0.331E-02 0.353E-02 0.336E+02 0.282E-05 -.523E+02 -.618E+02 0.363E-07 0.294E+02 0.282E+02 0.473E-10 0.229E+02 0.397E-02 0.675E-07 -.242E-02 -.336E+02 -.282E-05 0.523E+02 0.618E+02 -.363E-07 -.294E+02 -.282E+02 -.473E-10 -.229E+02 -.397E-02 -.675E-07 0.242E-02 -.734E+02 0.148E-05 -.366E+02 0.814E+02 0.544E-06 0.381E+02 -.791E+01 -.291E-11 -.141E+01 0.142E-03 0.314E-09 0.637E-03 0.734E+02 -.148E-05 0.366E+02 -.814E+02 -.544E-06 -.381E+02 0.791E+01 0.291E-11 0.141E+01 -.142E-03 -.315E-09 -.637E-03 0.309E+02 -.185E-06 -.938E+02 -.349E+02 0.411E-06 0.101E+03 0.397E+01 -.154E-10 -.748E+01 0.172E-04 0.121E-07 0.590E-03 -.309E+02 0.185E-06 0.938E+02 0.349E+02 -.411E-06 -.101E+03 -.397E+01 0.154E-10 0.748E+01 -.172E-04 -.121E-07 -.590E-03 -.533E+02 -.110E-05 -.389E+02 0.600E+02 -.183E-06 0.417E+02 -.679E+01 -.575E-11 -.279E+01 0.161E-03 0.814E-08 -.190E-03 0.533E+02 0.110E-05 0.389E+02 -.600E+02 0.183E-06 -.417E+02 0.679E+01 0.575E-11 0.279E+01 -.161E-03 -.814E-08 0.190E-03 0.481E+02 -.990E-07 -.900E+02 -.533E+02 0.629E-07 0.967E+02 0.519E+01 -.138E-10 -.668E+01 0.174E-03 0.420E-08 -.265E-03 -.481E+02 0.990E-07 0.900E+02 0.533E+02 -.629E-07 -.967E+02 -.519E+01 0.138E-10 0.668E+01 -.174E-03 -.420E-08 0.265E-03 -.362E+02 0.273E+02 -.488E+02 0.407E+02 -.292E+02 0.540E+02 -.441E+01 0.191E+01 -.517E+01 -.280E-03 0.142E-03 -.377E-03 0.362E+02 0.273E+02 0.488E+02 -.407E+02 -.292E+02 -.540E+02 0.441E+01 0.191E+01 0.517E+01 0.280E-03 0.142E-03 0.377E-03 0.362E+02 -.273E+02 0.488E+02 -.407E+02 0.292E+02 -.540E+02 0.441E+01 -.191E+01 0.517E+01 0.280E-03 -.142E-03 0.377E-03 -.362E+02 -.273E+02 -.488E+02 0.407E+02 0.292E+02 0.540E+02 -.441E+01 -.191E+01 -.517E+01 -.280E-03 -.142E-03 -.377E-03 0.413E+02 0.656E+02 0.189E+02 -.455E+02 -.718E+02 -.207E+02 0.416E+01 0.615E+01 0.181E+01 -.117E-03 -.208E-03 -.180E-03 -.413E+02 0.656E+02 -.189E+02 0.455E+02 -.718E+02 0.207E+02 -.416E+01 0.615E+01 -.181E+01 0.117E-03 -.208E-03 0.180E-03 -.413E+02 -.656E+02 -.189E+02 0.455E+02 0.718E+02 0.207E+02 -.416E+01 -.615E+01 -.181E+01 0.117E-03 0.208E-03 0.180E-03 0.413E+02 -.656E+02 0.189E+02 -.455E+02 0.718E+02 -.207E+02 0.416E+01 -.615E+01 0.181E+01 -.117E-03 0.208E-03 -.180E-03 -.628E+02 -.189E+02 0.461E+02 0.698E+02 0.186E+02 -.497E+02 -.699E+01 0.289E+00 0.350E+01 0.537E-05 -.109E-04 0.134E-03 0.628E+02 -.189E+02 -.461E+02 -.698E+02 0.186E+02 0.497E+02 0.699E+01 0.289E+00 -.350E+01 -.539E-05 -.109E-04 -.134E-03 0.628E+02 0.189E+02 -.461E+02 -.698E+02 -.186E+02 0.497E+02 0.699E+01 -.289E+00 -.350E+01 -.537E-05 0.109E-04 -.134E-03 -.628E+02 0.189E+02 0.461E+02 0.698E+02 -.186E+02 -.497E+02 -.699E+01 -.289E+00 0.350E+01 0.539E-05 0.109E-04 0.134E-03 -.181E+02 -.453E+02 -.241E+02 0.193E+02 0.488E+02 0.310E+02 -.119E+01 -.352E+01 -.691E+01 0.736E-04 -.247E-03 -.557E-04 0.181E+02 -.453E+02 0.241E+02 -.193E+02 0.488E+02 -.310E+02 0.119E+01 -.352E+01 0.691E+01 -.736E-04 -.247E-03 0.556E-04 0.181E+02 0.453E+02 0.241E+02 -.193E+02 -.488E+02 -.310E+02 0.119E+01 0.352E+01 0.691E+01 -.736E-04 0.247E-03 0.557E-04 -.181E+02 0.453E+02 -.241E+02 0.193E+02 -.488E+02 0.310E+02 -.119E+01 0.352E+01 -.691E+01 0.736E-04 0.247E-03 -.556E-04 -.527E+02 0.260E+02 0.651E+02 0.583E+02 -.262E+02 -.714E+02 -.558E+01 0.216E+00 0.629E+01 0.104E-03 -.183E-03 -.312E-03 0.527E+02 0.260E+02 -.651E+02 -.583E+02 -.262E+02 0.714E+02 0.558E+01 0.216E+00 -.629E+01 -.104E-03 -.183E-03 0.312E-03 0.527E+02 -.260E+02 -.651E+02 -.583E+02 0.262E+02 0.714E+02 0.558E+01 -.216E+00 -.629E+01 -.104E-03 0.183E-03 0.312E-03 -.527E+02 -.260E+02 0.651E+02 0.583E+02 0.262E+02 -.714E+02 -.558E+01 -.216E+00 0.629E+01 0.104E-03 0.183E-03 -.312E-03 -.319E+02 0.515E+02 -.238E+02 0.347E+02 -.557E+02 0.301E+02 -.280E+01 0.417E+01 -.627E+01 0.416E-03 -.853E-04 -.493E-03 0.319E+02 0.515E+02 0.238E+02 -.347E+02 -.557E+02 -.301E+02 0.280E+01 0.417E+01 0.627E+01 -.416E-03 -.853E-04 0.493E-03 0.319E+02 -.515E+02 0.238E+02 -.347E+02 0.557E+02 -.301E+02 0.280E+01 -.417E+01 0.627E+01 -.416E-03 0.853E-04 0.493E-03 -.319E+02 -.515E+02 -.238E+02 0.347E+02 0.557E+02 0.301E+02 -.280E+01 -.417E+01 -.627E+01 0.416E-03 0.853E-04 -.493E-03 -.348E+01 0.801E+02 -.289E+01 0.426E+01 -.878E+02 0.227E+01 -.811E+00 0.768E+01 0.606E+00 0.121E-03 0.768E-04 0.400E-03 0.348E+01 0.801E+02 0.289E+01 -.426E+01 -.878E+02 -.227E+01 0.811E+00 0.768E+01 -.606E+00 -.121E-03 0.768E-04 -.400E-03 0.348E+01 -.801E+02 0.289E+01 -.426E+01 0.878E+02 -.227E+01 0.811E+00 -.768E+01 -.606E+00 -.121E-03 -.768E-04 -.400E-03 -.348E+01 -.801E+02 -.289E+01 0.426E+01 0.878E+02 0.227E+01 -.811E+00 -.768E+01 0.606E+00 0.121E-03 -.768E-04 0.400E-03 0.463E+02 -.986E+01 0.210E+02 -.531E+02 0.116E+02 -.248E+02 0.676E+01 -.172E+01 0.381E+01 0.196E-03 -.112E-03 0.335E-03 -.463E+02 -.986E+01 -.210E+02 0.531E+02 0.116E+02 0.248E+02 -.676E+01 -.172E+01 -.381E+01 -.196E-03 -.112E-03 -.335E-03 -.463E+02 0.986E+01 -.210E+02 0.531E+02 -.116E+02 0.248E+02 -.676E+01 0.172E+01 -.381E+01 -.196E-03 0.112E-03 -.335E-03 0.463E+02 0.986E+01 0.210E+02 -.531E+02 -.116E+02 -.248E+02 0.676E+01 0.172E+01 0.381E+01 0.196E-03 0.112E-03 0.335E-03 -.593E+02 0.132E-05 0.158E+02 0.664E+02 0.174E-06 -.183E+02 -.707E+01 0.508E-11 0.247E+01 0.189E-03 0.116E-07 -.174E-03 0.593E+02 -.132E-05 -.158E+02 -.664E+02 -.174E-06 0.183E+02 0.707E+01 -.508E-11 -.247E+01 -.189E-03 -.116E-07 0.174E-03 0.134E+02 -.582E-07 -.801E+02 -.138E+02 -.120E-07 0.883E+02 0.431E+00 -.168E-10 -.814E+01 0.348E-03 0.148E-07 0.213E-03 -.134E+02 0.582E-07 0.801E+02 0.138E+02 0.120E-07 -.883E+02 -.431E+00 0.168E-10 0.814E+01 -.348E-03 -.148E-07 -.213E-03 ----------------------------------------------------------------------------------------------- -.768E-10 -.735E-10 0.197E-09 -.444E-12 -.447E-13 0.199E-12 0.522E-14 -.162E-13 -.107E-13 -.482E-11 -.132E-10 -.533E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41909 0.00000 3.86296 0.009395 -0.000000 -0.003981 5.54151 0.00000 5.47926 -0.009395 0.000000 0.003981 2.93842 0.00000 8.86953 0.001778 0.000000 0.007664 16.02218 0.00000 0.47268 -0.001778 -0.000000 -0.007664 22.98968 4.93686 7.78921 0.002631 0.005010 -0.001378 15.85180 4.93686 1.34141 -0.002631 0.005010 0.001378 5.91136 3.09265 1.44721 -0.002631 -0.005010 0.001378 13.04923 3.09265 7.89501 0.002631 -0.005010 -0.001378 9.48030 0.00000 4.67111 0.000000 -0.000000 -0.000000 0.00000 -0.00000 0.00000 0.000000 -0.000000 -0.000000 4.51008 4.01475 4.72401 0.000000 -0.000000 -0.000000 14.45052 4.01475 4.61821 0.000000 -0.000000 -0.000000 19.68682 4.01708 2.14374 -0.000513 0.005376 -0.007578 19.15466 4.01708 6.98688 0.000513 0.005376 0.007578 9.21421 4.01243 7.09268 0.000513 -0.005376 0.007578 9.74638 4.01243 2.24953 -0.000513 -0.005376 -0.007578 21.31560 5.28049 4.71637 0.004879 -0.015423 -0.000434 17.52588 5.28049 4.41425 -0.004879 -0.015423 0.000434 7.58544 2.74902 4.52005 -0.004879 0.015423 0.000434 11.37516 2.74902 4.82216 0.004879 0.015423 -0.000434 17.03148 2.74786 9.24599 0.029068 0.021290 -0.018933 21.80999 2.74786 -0.11537 -0.029068 0.021290 0.018933 11.86955 5.28165 -0.00957 -0.029068 -0.021290 0.018933 7.09104 5.28165 9.35179 0.029068 -0.021290 -0.018933 3.88947 0.00000 2.56291 -0.000131 0.000000 0.006399 15.07112 0.00000 6.77930 0.000131 -0.000000 -0.006399 2.26131 0.00000 5.79479 -0.004175 0.000000 0.000679 16.69928 0.00000 3.54743 0.004175 -0.000000 -0.000679 23.39478 6.24107 1.02345 0.005646 -0.001770 -0.001788 15.44670 6.24107 8.10717 -0.005646 -0.001770 0.001788 5.50626 1.78843 8.21297 -0.005646 0.001770 0.001788 13.45434 1.78843 1.12925 0.005646 0.001770 -0.001788 20.42596 3.86129 8.56958 -0.017112 -0.009083 0.001507 18.41552 3.86129 0.56104 0.017112 -0.009083 -0.001507 8.47508 4.16821 0.66684 0.017112 0.009083 -0.001507 10.48551 4.16821 8.67538 -0.017112 0.009083 0.001507 20.90637 4.17020 3.82725 -0.011980 0.010841 0.019894 17.93510 4.17020 5.30337 0.011980 0.010841 -0.019894 7.99466 3.85931 5.40917 0.011980 -0.010841 -0.019894 10.96593 3.85931 3.93305 -0.011980 -0.010841 0.019894 20.73988 5.09710 6.06307 -0.020249 -0.000071 -0.018798 18.10160 5.09710 3.06755 0.020249 -0.000071 0.018798 8.16116 2.93241 3.17335 0.020249 0.000071 0.018798 10.79944 2.93241 6.16887 -0.020249 0.000071 -0.018798 20.87064 6.59254 4.12597 -0.016142 0.013884 -0.003200 17.97083 6.59254 5.00465 0.016142 0.013884 0.003200 8.03039 1.43697 5.11045 0.016142 -0.013884 0.003200 10.93020 1.43697 4.23177 -0.016142 -0.013884 -0.003200 20.37367 1.44783 8.86377 -0.007556 0.007619 0.007270 18.46781 1.44783 0.26685 0.007556 0.007619 -0.007270 8.52736 6.58168 0.37265 0.007556 -0.007619 -0.007270 10.43323 6.58168 8.96957 -0.007556 -0.007619 0.007270 21.27573 2.94965 1.26485 -0.010844 -0.005090 -0.034608 17.56575 2.94965 7.86578 0.010844 -0.005090 0.034608 7.62531 5.07986 7.97157 0.010844 0.005090 0.034608 11.33529 5.07986 1.37064 -0.010844 0.005090 -0.034608 22.80218 5.35192 4.81498 0.038141 -0.000840 0.001179 16.03930 5.35192 4.31564 -0.038141 -0.000840 -0.001179 6.09886 2.67759 4.42144 -0.038141 0.000840 -0.001179 12.86174 2.67759 4.92077 0.038141 0.000840 0.001179 3.39824 2.69461 0.11592 0.060587 -0.010633 -0.003960 15.56235 2.69461 9.22630 -0.060587 -0.010633 0.003960 25.50279 5.33489 9.12050 -0.060587 0.010633 0.003960 13.33869 5.33489 0.01012 0.060587 0.010633 -0.003960 0.72574 0.00000 1.94956 -0.044847 -0.000000 -0.007714 18.23485 0.00000 7.39266 0.044847 0.000000 0.007714 10.00700 0.00000 6.63211 -0.004411 -0.000000 -0.010675 8.95360 0.00000 2.71010 0.004411 0.000000 0.010675 3.64976 2.74965 6.12092 -0.004035 -0.010987 -0.007130 15.31084 2.74965 3.22129 0.004035 -0.010987 0.007130 25.25128 5.27986 3.11550 0.004035 0.010987 0.007130 13.59020 5.27986 6.01512 -0.004035 0.010987 -0.007130 20.40674 5.84235 1.49111 0.004884 -0.006758 -0.010945 18.43474 5.84235 7.63951 -0.004884 -0.006758 0.010945 8.49430 2.18715 7.74531 -0.004884 0.006758 0.010945 10.46629 2.18715 1.59690 0.004884 0.006758 -0.010945 19.82195 2.21148 6.19061 -0.008566 0.002147 0.010928 19.01953 2.21148 2.94001 0.008566 0.002147 -0.010928 9.07908 5.81803 3.04581 0.008566 -0.002147 -0.010928 9.88151 5.81803 6.29641 -0.008566 -0.002147 0.010928 3.60223 2.99517 3.19292 -0.004522 0.027995 0.003374 15.35837 2.99517 6.14930 0.004522 0.027995 -0.003374 25.29881 5.03433 6.04350 0.004522 -0.027995 -0.003374 13.54267 5.03433 3.08712 -0.004522 -0.027995 0.003374 12.28888 0.00000 7.89365 -0.006597 -0.000000 -0.003904 6.67171 0.00000 1.44856 0.006597 0.000000 0.003904 1.69040 0.00000 2.13758 0.028959 0.000000 0.004613 17.27019 0.00000 7.20464 -0.028959 -0.000000 -0.004613 0.28104 0.00000 2.81361 0.009617 -0.000000 -0.008942 18.67955 0.00000 6.52861 -0.009617 0.000000 0.008942 10.92593 0.00000 7.02599 0.001465 -0.000000 -0.003235 8.03466 0.00000 2.31622 -0.001465 0.000000 0.003235 9.41510 0.00000 7.40236 -0.003735 0.000000 0.006653 9.54549 0.00000 1.93985 0.003735 -0.000000 -0.006653 4.27354 2.45485 6.85272 0.005483 -0.005692 0.007410 14.68705 2.45485 2.48949 -0.005483 -0.005692 -0.007410 24.62749 5.57466 2.38370 -0.005483 0.005692 -0.007410 14.21398 5.57466 6.74692 0.005483 0.005692 0.007410 3.12247 1.94014 5.89468 0.000642 0.004367 -0.005085 15.83812 1.94014 3.44753 -0.000642 0.004367 0.005085 25.77856 6.08937 3.34174 -0.000642 -0.004367 0.005085 13.06291 6.08937 5.78889 0.000642 -0.004367 -0.005085 21.30186 5.80864 1.07080 -0.000909 0.000547 -0.009490 17.53962 5.80864 8.05982 0.000909 0.000547 0.009490 7.59918 2.22087 8.16562 0.000909 -0.000547 0.009490 11.36142 2.22087 1.17660 -0.000909 -0.000547 -0.009490 20.57928 6.28191 2.35959 -0.003930 0.013419 -0.005295 18.26220 6.28191 6.77103 0.003930 0.013419 0.005295 8.32176 1.74759 6.87683 0.003930 -0.013419 0.005295 10.63884 1.74759 2.46539 -0.003930 -0.013419 -0.005295 20.48596 2.18166 5.47802 0.006869 0.009766 -0.025442 18.35551 2.18166 3.65260 -0.006869 0.009766 0.025442 8.41507 5.84785 3.75840 -0.006869 -0.009766 0.025442 10.54552 5.84785 5.58382 0.006869 -0.009766 -0.025442 20.18865 1.69815 6.94747 0.022518 -0.003700 0.006417 18.65283 1.69815 2.18315 -0.022518 -0.003700 -0.006417 8.71238 6.33135 2.28895 -0.022518 0.003700 -0.006417 10.24821 6.33135 7.05327 0.022518 0.003700 0.006417 3.69722 2.01435 3.10950 -0.006125 -0.023997 0.001586 15.26337 2.01435 6.23272 0.006125 -0.023997 -0.001586 25.20381 6.01516 6.12692 0.006125 0.023997 -0.001586 13.63766 6.01516 3.00370 -0.006125 0.023997 0.001586 22.64105 3.19625 2.50545 0.016848 0.004134 0.005844 16.20043 3.19625 6.62517 -0.016848 0.004134 -0.005844 6.25999 4.83326 6.73096 -0.016848 -0.004134 -0.005844 12.70061 4.83326 2.61125 0.016848 -0.004134 0.005844 13.23546 0.00000 7.59463 0.004176 -0.000000 -0.003612 5.72514 0.00000 1.74758 -0.004176 0.000000 0.003612 12.26476 0.00000 8.87420 0.000546 0.000000 0.002396 6.69583 0.00000 0.46801 -0.000546 -0.000000 -0.002396 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7422939736 eV energy without entropy= -689.7422939736 energy(sigma->0) = -689.74229397 d Force = 0.5288460E-03[ 0.202E-03, 0.855E-03] d Energy = 0.4339031E-03 0.949E-04 d Force =-0.9221928E+00[-0.923E+00,-0.921E+00] d Ewald =-0.5242126E+00-0.398E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6250724E-05 (-0.1268724E-01) number of electron 560.0000021 magnetization augmentation part 35.0931016 magnetization free energy = -0.677365939890E+03 energy without entropy= -0.677365939890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2454511E-03 (-0.3049134E-03) number of electron 560.0000021 magnetization augmentation part 35.0927943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 1.0042 free energy = -0.677366185342E+03 energy without entropy= -0.677366185342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2946031E-04 (-0.6303194E-05) number of electron 560.0000021 magnetization augmentation part 35.0927843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4953 1.0405 1.9501 free energy = -0.677366155881E+03 energy without entropy= -0.677366155881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8991781E-05 (-0.4652505E-05) number of electron 560.0000021 magnetization augmentation part 35.0927843 magnetization free energy = -0.677366146889E+03 energy without entropy= -0.677366146889E+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 -35.4913 2 -35.4913 3 -35.1104 4 -35.1104 5 -35.0340 6 -35.0340 7 -35.0340 8 -35.0340 9 -39.1229 10 -39.1633 11 -39.0416 12 -39.0416 13 -39.0296 14 -39.0296 15 -39.0296 16 -39.0296 17 -95.1350 18 -95.1350 19 -95.1350 20 -95.1350 21 -94.8402 22 -94.8402 23 -94.8402 24 -94.8402 25 -93.8651 26 -93.8651 27 -93.3254 28 -93.3254 29 -93.2287 30 -93.2287 31 -93.2287 32 -93.2287 33 -74.4056 34 -74.4056 35 -74.4056 36 -74.4056 37 -74.6341 38 -74.6341 39 -74.6341 40 -74.6341 41 -74.6184 42 -74.6184 43 -74.6184 44 -74.6184 45 -74.8186 46 -74.8186 47 -74.8186 48 -74.8186 49 -74.5746 50 -74.5746 51 -74.5746 52 -74.5746 53 -74.5021 54 -74.5021 55 -74.5021 56 -74.5021 57 -74.7042 58 -74.7042 59 -74.7042 60 -74.7042 61 -74.1682 62 -74.1682 63 -74.1682 64 -74.1682 65 -75.2033 66 -75.2033 67 -74.8715 68 -74.8715 69 -75.0958 70 -75.0958 71 -75.0958 72 -75.0958 73 -74.8290 74 -74.8290 75 -74.8290 76 -74.8290 77 -75.3539 78 -75.3538 79 -75.3539 80 -75.3538 81 -75.1069 82 -75.1069 83 -75.1069 84 -75.1069 85 -75.0615 86 -75.0615 87 -38.7242 88 -38.7242 89 -39.1228 90 -39.1228 91 -38.0187 92 -38.0187 93 -38.9507 94 -38.9507 95 -38.2484 96 -38.2484 97 -38.2484 98 -38.2484 99 -38.5645 100 -38.5645 101 -38.5645 102 -38.5645 103 -38.2211 104 -38.2211 105 -38.2211 106 -38.2211 107 -38.4743 108 -38.4743 109 -38.4743 110 -38.4743 111 -39.1055 112 -39.1055 113 -39.1055 114 -39.1055 115 -38.8294 116 -38.8294 117 -38.8294 118 -38.8294 119 -38.6052 120 -38.6052 121 -38.6052 122 -38.6052 123 -38.4449 124 -38.4449 125 -38.4449 126 -38.4449 127 -38.5683 128 -38.5683 129 -38.7371 130 -38.7371 E-fermi : -0.2368 XC(G=0): -8.5451 alpha+bet : -7.7328 Fermi energy: -0.2367651813 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2086 2.00000 2 -28.2086 2.00000 3 -27.8460 2.00000 4 -27.8459 2.00000 5 -27.7645 2.00000 6 -27.7645 2.00000 7 -27.7582 2.00000 8 -27.7581 2.00000 9 -23.5643 2.00000 10 -23.5555 2.00000 11 -23.4984 2.00000 12 -23.4955 2.00000 13 -23.2500 2.00000 14 -23.2443 2.00000 15 -23.1899 2.00000 16 -23.1853 2.00000 17 -20.1192 2.00000 18 -20.0881 2.00000 19 -20.0656 2.00000 20 -20.0338 2.00000 21 -19.9247 2.00000 22 -19.9031 2.00000 23 -19.8857 2.00000 24 -19.8830 2.00000 25 -19.8542 2.00000 26 -19.8324 2.00000 27 -19.7853 2.00000 28 -19.7833 2.00000 29 -19.7102 2.00000 30 -19.7068 2.00000 31 -19.6757 2.00000 32 -19.6669 2.00000 33 -19.6604 2.00000 34 -19.6501 2.00000 35 -19.6391 2.00000 36 -19.6273 2.00000 37 -19.4141 2.00000 38 -19.3756 2.00000 39 -19.3694 2.00000 40 -19.3574 2.00000 41 -19.3239 2.00000 42 -19.3238 2.00000 43 -19.2992 2.00000 44 -19.2955 2.00000 45 -19.2842 2.00000 46 -19.2787 2.00000 47 -19.2272 2.00000 48 -19.2201 2.00000 49 -19.1951 2.00000 50 -19.1572 2.00000 51 -19.0947 2.00000 52 -19.0697 2.00000 53 -19.0640 2.00000 54 -19.0555 2.00000 55 -19.0100 2.00000 56 -19.0076 2.00000 57 -19.0049 2.00000 58 -18.9927 2.00000 59 -18.9588 2.00000 60 -18.9386 2.00000 61 -18.9019 2.00000 62 -18.8776 2.00000 63 -13.5240 2.00000 64 -13.5227 2.00000 65 -12.9838 2.00000 66 -12.9787 2.00000 67 -12.9091 2.00000 68 -12.9068 2.00000 69 -12.8473 2.00000 70 -12.8446 2.00000 71 -11.7101 2.00000 72 -11.7101 2.00000 73 -11.7101 2.00000 74 -11.7083 2.00000 75 -11.6829 2.00000 76 -11.6828 2.00000 77 -11.3811 2.00000 78 -11.3755 2.00000 79 -11.3535 2.00000 80 -11.3532 2.00000 81 -11.3477 2.00000 82 -11.3464 2.00000 83 -11.3331 2.00000 84 -11.3328 2.00000 85 -11.3069 2.00000 86 -11.3049 2.00000 87 -11.2796 2.00000 88 -11.2754 2.00000 89 -11.2531 2.00000 90 -11.2504 2.00000 91 -11.2498 2.00000 92 -11.2478 2.00000 93 -11.2387 2.00000 94 -11.2364 2.00000 95 -9.6003 2.00000 96 -9.4316 2.00000 97 -9.3943 2.00000 98 -9.2286 2.00000 99 -9.2281 2.00000 100 -8.9907 2.00000 101 -8.9822 2.00000 102 -8.8320 2.00000 103 -8.1627 2.00000 104 -8.0236 2.00000 105 -7.9605 2.00000 106 -7.8687 2.00000 107 -7.8540 2.00000 108 -7.8225 2.00000 109 -7.7776 2.00000 110 -7.7505 2.00000 111 -7.7412 2.00000 112 -7.6570 2.00000 113 -7.6331 2.00000 114 -7.6029 2.00000 115 -7.6010 2.00000 116 -7.5815 2.00000 117 -7.5351 2.00000 118 -7.4971 2.00000 119 -7.4657 2.00000 120 -7.4533 2.00000 121 -7.3897 2.00000 122 -7.3178 2.00000 123 -7.3031 2.00000 124 -7.2017 2.00000 125 -7.1322 2.00000 126 -7.1146 2.00000 127 -7.0954 2.00000 128 -7.0081 2.00000 129 -6.9185 2.00000 130 -6.8721 2.00000 131 -6.7782 2.00000 132 -6.7724 2.00000 133 -6.7466 2.00000 134 -6.7214 2.00000 135 -6.6771 2.00000 136 -6.6410 2.00000 137 -6.5152 2.00000 138 -6.5125 2.00000 139 -6.5117 2.00000 140 -6.3884 2.00000 141 -6.3658 2.00000 142 -6.3616 2.00000 143 -6.2414 2.00000 144 -6.2328 2.00000 145 -6.0799 2.00000 146 -6.0761 2.00000 147 -5.8887 2.00000 148 -5.8483 2.00000 149 -5.4972 2.00000 150 -5.4628 2.00000 151 -5.3205 2.00000 152 -5.3007 2.00000 153 -5.0945 2.00000 154 -5.0341 2.00000 155 -5.0264 2.00000 156 -4.9858 2.00000 157 -4.9663 2.00000 158 -4.8161 2.00000 159 -4.7319 2.00000 160 -4.7140 2.00000 161 -4.7078 2.00000 162 -4.6097 2.00000 163 -4.5814 2.00000 164 -4.5502 2.00000 165 -4.4781 2.00000 166 -4.4490 2.00000 167 -4.2915 2.00000 168 -4.2783 2.00000 169 -3.9392 2.00000 170 -3.8525 2.00000 171 -3.8309 2.00000 172 -3.7972 2.00000 173 -3.7584 2.00000 174 -3.7308 2.00000 175 -3.6565 2.00000 176 -3.6168 2.00000 177 -3.6136 2.00000 178 -3.5784 2.00000 179 -3.5415 2.00000 180 -3.4921 2.00000 181 -3.4028 2.00000 182 -3.3897 2.00000 183 -3.3849 2.00000 184 -3.3770 2.00000 185 -3.3350 2.00000 186 -3.3190 2.00000 187 -3.2973 2.00000 188 -3.2661 2.00000 189 -3.2593 2.00000 190 -3.2365 2.00000 191 -3.1817 2.00000 192 -3.1316 2.00000 193 -3.1144 2.00000 194 -3.0951 2.00000 195 -3.0524 2.00000 196 -2.9855 2.00000 197 -2.9693 2.00000 198 -2.9607 2.00000 199 -2.9433 2.00000 200 -2.8890 2.00000 201 -2.8726 2.00000 202 -2.8059 2.00000 203 -2.7312 2.00000 204 -2.7292 2.00000 205 -2.7159 2.00000 206 -2.6835 2.00000 207 -2.6701 2.00000 208 -2.6538 2.00000 209 -2.5385 2.00000 210 -2.5212 2.00000 211 -2.4392 2.00000 212 -2.4047 2.00000 213 -2.4006 2.00000 214 -2.3966 2.00000 215 -2.3500 2.00000 216 -2.3353 2.00000 217 -2.3172 2.00000 218 -2.2461 2.00000 219 -2.2338 2.00000 220 -2.1535 2.00000 221 -2.0795 2.00000 222 -2.0720 2.00000 223 -2.0615 2.00000 224 -1.9272 2.00000 225 -1.9261 2.00000 226 -1.9128 2.00000 227 -1.8971 2.00000 228 -1.8773 2.00000 229 -1.6860 2.00000 230 -1.6843 2.00000 231 -1.6799 2.00000 232 -1.6635 2.00000 233 -1.6268 2.00000 234 -1.6196 2.00000 235 -1.5661 2.00000 236 -1.5271 2.00000 237 -1.4328 2.00000 238 -1.4202 2.00000 239 -1.4101 2.00000 240 -1.3560 2.00000 241 -1.3242 2.00000 242 -1.3153 2.00000 243 -1.3105 2.00000 244 -1.3047 2.00000 245 -1.2686 2.00000 246 -1.2213 2.00000 247 -1.2212 2.00000 248 -1.1980 2.00000 249 -1.1969 2.00000 250 -1.1802 2.00000 251 -1.1442 2.00000 252 -1.1077 2.00000 253 -1.0999 2.00000 254 -1.0846 2.00000 255 -1.0753 2.00000 256 -1.0603 2.00000 257 -1.0408 2.00000 258 -1.0287 2.00000 259 -1.0126 2.00000 260 -1.0036 2.00000 261 -0.9917 2.00000 262 -0.9812 2.00000 263 -0.9805 2.00000 264 -0.9803 2.00000 265 -0.9670 2.00000 266 -0.9535 2.00000 267 -0.8958 2.00000 268 -0.8916 2.00000 269 -0.8660 2.00000 270 -0.8472 2.00000 271 -0.8050 2.00000 272 -0.8043 2.00000 273 -0.8020 2.00000 274 -0.7722 2.00000 275 -0.6982 2.00000 276 -0.6930 2.00000 277 -0.6922 2.00000 278 -0.6898 2.00000 279 -0.4950 2.00000 280 -0.4846 2.00000 281 4.4659 0.00000 282 5.5984 0.00000 283 5.7866 0.00000 284 6.0855 0.00000 285 6.1972 0.00000 286 6.3718 0.00000 287 6.4291 0.00000 288 6.5043 0.00000 289 6.6408 0.00000 290 6.7247 0.00000 291 6.8441 0.00000 292 6.9270 0.00000 293 6.9957 0.00000 294 7.0202 0.00000 295 7.1607 0.00000 296 7.1835 0.00000 297 7.1952 0.00000 298 7.2628 0.00000 299 7.4100 0.00000 300 7.4823 0.00000 301 7.4918 0.00000 302 7.4994 0.00000 303 7.5842 0.00000 304 7.5906 0.00000 305 7.6008 0.00000 306 7.6289 0.00000 307 7.6348 0.00000 308 7.7289 0.00000 309 7.7792 0.00000 310 7.7957 0.00000 311 7.8307 0.00000 312 7.8325 0.00000 313 7.8517 0.00000 314 7.9405 0.00000 315 7.9435 0.00000 316 7.9490 0.00000 317 8.0031 0.00000 318 8.0070 0.00000 319 8.0282 0.00000 320 8.0736 0.00000 321 8.0832 0.00000 322 8.1244 0.00000 323 8.1566 0.00000 324 8.2295 0.00000 325 8.2708 0.00000 326 8.2719 0.00000 327 8.2767 0.00000 328 8.2943 0.00000 329 8.3714 0.00000 330 8.4169 0.00000 331 8.4596 0.00000 332 8.5020 0.00000 333 8.5036 0.00000 334 8.5271 0.00000 335 8.5276 0.00000 336 8.5841 0.00000 337 8.6054 0.00000 338 8.6116 0.00000 339 8.7163 0.00000 340 8.7324 0.00000 341 8.7387 0.00000 342 8.7515 0.00000 343 8.7756 0.00000 344 8.8084 0.00000 345 8.8279 0.00000 346 8.8677 0.00000 347 8.9064 0.00000 348 8.9494 0.00000 349 8.9612 0.00000 350 9.0399 0.00000 351 9.0493 0.00000 352 9.0555 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2086 2.00000 2 -28.2086 2.00000 3 -27.8460 2.00000 4 -27.8460 2.00000 5 -27.7645 2.00000 6 -27.7645 2.00000 7 -27.7582 2.00000 8 -27.7582 2.00000 9 -23.5635 2.00000 10 -23.5563 2.00000 11 -23.4992 2.00000 12 -23.4947 2.00000 13 -23.2504 2.00000 14 -23.2439 2.00000 15 -23.1894 2.00000 16 -23.1858 2.00000 17 -20.1190 2.00000 18 -20.0876 2.00000 19 -20.0659 2.00000 20 -20.0346 2.00000 21 -19.9226 2.00000 22 -19.9022 2.00000 23 -19.8864 2.00000 24 -19.8842 2.00000 25 -19.8546 2.00000 26 -19.8323 2.00000 27 -19.7854 2.00000 28 -19.7844 2.00000 29 -19.7086 2.00000 30 -19.7081 2.00000 31 -19.6795 2.00000 32 -19.6639 2.00000 33 -19.6585 2.00000 34 -19.6471 2.00000 35 -19.6436 2.00000 36 -19.6264 2.00000 37 -19.4114 2.00000 38 -19.3779 2.00000 39 -19.3696 2.00000 40 -19.3589 2.00000 41 -19.3287 2.00000 42 -19.3194 2.00000 43 -19.2987 2.00000 44 -19.2963 2.00000 45 -19.2841 2.00000 46 -19.2761 2.00000 47 -19.2340 2.00000 48 -19.2159 2.00000 49 -19.1881 2.00000 50 -19.1624 2.00000 51 -19.0939 2.00000 52 -19.0699 2.00000 53 -19.0638 2.00000 54 -19.0564 2.00000 55 -19.0106 2.00000 56 -19.0071 2.00000 57 -19.0051 2.00000 58 -18.9919 2.00000 59 -18.9589 2.00000 60 -18.9384 2.00000 61 -18.9019 2.00000 62 -18.8778 2.00000 63 -13.5234 2.00000 64 -13.5233 2.00000 65 -12.9816 2.00000 66 -12.9810 2.00000 67 -12.9081 2.00000 68 -12.9078 2.00000 69 -12.8460 2.00000 70 -12.8456 2.00000 71 -11.7104 2.00000 72 -11.7100 2.00000 73 -11.7094 2.00000 74 -11.7088 2.00000 75 -11.6829 2.00000 76 -11.6828 2.00000 77 -11.3789 2.00000 78 -11.3787 2.00000 79 -11.3545 2.00000 80 -11.3544 2.00000 81 -11.3443 2.00000 82 -11.3441 2.00000 83 -11.3350 2.00000 84 -11.3344 2.00000 85 -11.3057 2.00000 86 -11.3056 2.00000 87 -11.2775 2.00000 88 -11.2774 2.00000 89 -11.2519 2.00000 90 -11.2515 2.00000 91 -11.2494 2.00000 92 -11.2491 2.00000 93 -11.2374 2.00000 94 -11.2374 2.00000 95 -9.5893 2.00000 96 -9.4597 2.00000 97 -9.3799 2.00000 98 -9.2618 2.00000 99 -9.1680 2.00000 100 -9.0419 2.00000 101 -8.9526 2.00000 102 -8.8363 2.00000 103 -8.1536 2.00000 104 -8.0254 2.00000 105 -7.9873 2.00000 106 -7.8675 2.00000 107 -7.8379 2.00000 108 -7.8199 2.00000 109 -7.7704 2.00000 110 -7.7695 2.00000 111 -7.7022 2.00000 112 -7.6982 2.00000 113 -7.6170 2.00000 114 -7.6027 2.00000 115 -7.5802 2.00000 116 -7.5712 2.00000 117 -7.5311 2.00000 118 -7.5262 2.00000 119 -7.4613 2.00000 120 -7.4523 2.00000 121 -7.3786 2.00000 122 -7.3206 2.00000 123 -7.2795 2.00000 124 -7.2178 2.00000 125 -7.1466 2.00000 126 -7.1260 2.00000 127 -7.0983 2.00000 128 -7.0812 2.00000 129 -6.8591 2.00000 130 -6.8429 2.00000 131 -6.8095 2.00000 132 -6.7730 2.00000 133 -6.7365 2.00000 134 -6.6843 2.00000 135 -6.6777 2.00000 136 -6.6380 2.00000 137 -6.5622 2.00000 138 -6.5189 2.00000 139 -6.4932 2.00000 140 -6.3844 2.00000 141 -6.3737 2.00000 142 -6.3601 2.00000 143 -6.2369 2.00000 144 -6.2348 2.00000 145 -6.0863 2.00000 146 -6.0676 2.00000 147 -5.8807 2.00000 148 -5.8568 2.00000 149 -5.4866 2.00000 150 -5.4697 2.00000 151 -5.3408 2.00000 152 -5.2973 2.00000 153 -5.0703 2.00000 154 -5.0552 2.00000 155 -5.0265 2.00000 156 -4.9774 2.00000 157 -4.9076 2.00000 158 -4.8712 2.00000 159 -4.7346 2.00000 160 -4.7300 2.00000 161 -4.6469 2.00000 162 -4.6292 2.00000 163 -4.5759 2.00000 164 -4.5615 2.00000 165 -4.4771 2.00000 166 -4.4689 2.00000 167 -4.2992 2.00000 168 -4.2744 2.00000 169 -3.9492 2.00000 170 -3.8673 2.00000 171 -3.8097 2.00000 172 -3.7943 2.00000 173 -3.7536 2.00000 174 -3.7282 2.00000 175 -3.6741 2.00000 176 -3.6558 2.00000 177 -3.5789 2.00000 178 -3.5734 2.00000 179 -3.5443 2.00000 180 -3.5119 2.00000 181 -3.3950 2.00000 182 -3.3938 2.00000 183 -3.3711 2.00000 184 -3.3620 2.00000 185 -3.3163 2.00000 186 -3.3159 2.00000 187 -3.3000 2.00000 188 -3.2891 2.00000 189 -3.2512 2.00000 190 -3.2348 2.00000 191 -3.1896 2.00000 192 -3.1155 2.00000 193 -3.1085 2.00000 194 -3.0807 2.00000 195 -3.0562 2.00000 196 -3.0179 2.00000 197 -3.0109 2.00000 198 -2.9643 2.00000 199 -2.9242 2.00000 200 -2.8660 2.00000 201 -2.8393 2.00000 202 -2.8267 2.00000 203 -2.7224 2.00000 204 -2.7221 2.00000 205 -2.7034 2.00000 206 -2.6889 2.00000 207 -2.6741 2.00000 208 -2.6587 2.00000 209 -2.5478 2.00000 210 -2.5146 2.00000 211 -2.4287 2.00000 212 -2.4265 2.00000 213 -2.3794 2.00000 214 -2.3763 2.00000 215 -2.3466 2.00000 216 -2.3351 2.00000 217 -2.3311 2.00000 218 -2.2852 2.00000 219 -2.2362 2.00000 220 -2.1333 2.00000 221 -2.0867 2.00000 222 -2.0687 2.00000 223 -2.0536 2.00000 224 -1.9368 2.00000 225 -1.9314 2.00000 226 -1.9067 2.00000 227 -1.8989 2.00000 228 -1.8862 2.00000 229 -1.6855 2.00000 230 -1.6819 2.00000 231 -1.6674 2.00000 232 -1.6513 2.00000 233 -1.6453 2.00000 234 -1.5972 2.00000 235 -1.5505 2.00000 236 -1.5479 2.00000 237 -1.4427 2.00000 238 -1.4288 2.00000 239 -1.4051 2.00000 240 -1.3467 2.00000 241 -1.3461 2.00000 242 -1.3203 2.00000 243 -1.2949 2.00000 244 -1.2884 2.00000 245 -1.2621 2.00000 246 -1.2372 2.00000 247 -1.2258 2.00000 248 -1.2225 2.00000 249 -1.1881 2.00000 250 -1.1574 2.00000 251 -1.1471 2.00000 252 -1.1155 2.00000 253 -1.1087 2.00000 254 -1.1036 2.00000 255 -1.0683 2.00000 256 -1.0647 2.00000 257 -1.0588 2.00000 258 -1.0197 2.00000 259 -1.0105 2.00000 260 -0.9976 2.00000 261 -0.9939 2.00000 262 -0.9740 2.00000 263 -0.9670 2.00000 264 -0.9638 2.00000 265 -0.9417 2.00000 266 -0.9258 2.00000 267 -0.9169 2.00000 268 -0.8988 2.00000 269 -0.8778 2.00000 270 -0.8573 2.00000 271 -0.8370 2.00000 272 -0.8046 2.00000 273 -0.8039 2.00000 274 -0.7675 2.00000 275 -0.7111 2.00000 276 -0.7051 2.00000 277 -0.6929 2.00000 278 -0.6418 2.00000 279 -0.5038 2.00000 280 -0.4930 2.00000 281 4.8096 0.00000 282 4.9863 0.00000 283 5.8967 0.00000 284 5.9684 0.00000 285 6.2321 0.00000 286 6.4116 0.00000 287 6.4483 0.00000 288 6.5595 0.00000 289 6.6956 0.00000 290 6.8080 0.00000 291 6.9254 0.00000 292 7.0187 0.00000 293 7.0731 0.00000 294 7.0933 0.00000 295 7.1058 0.00000 296 7.2267 0.00000 297 7.2342 0.00000 298 7.3392 0.00000 299 7.3550 0.00000 300 7.3683 0.00000 301 7.4344 0.00000 302 7.4485 0.00000 303 7.5453 0.00000 304 7.6012 0.00000 305 7.6183 0.00000 306 7.6450 0.00000 307 7.6920 0.00000 308 7.7013 0.00000 309 7.7172 0.00000 310 7.7716 0.00000 311 7.7925 0.00000 312 7.8160 0.00000 313 7.8414 0.00000 314 7.8663 0.00000 315 7.8900 0.00000 316 7.9419 0.00000 317 7.9658 0.00000 318 8.0176 0.00000 319 8.0445 0.00000 320 8.0698 0.00000 321 8.1063 0.00000 322 8.1464 0.00000 323 8.1616 0.00000 324 8.2082 0.00000 325 8.2697 0.00000 326 8.2767 0.00000 327 8.3002 0.00000 328 8.3162 0.00000 329 8.3671 0.00000 330 8.3785 0.00000 331 8.3954 0.00000 332 8.4474 0.00000 333 8.4832 0.00000 334 8.5236 0.00000 335 8.5615 0.00000 336 8.6097 0.00000 337 8.6146 0.00000 338 8.6560 0.00000 339 8.6775 0.00000 340 8.7436 0.00000 341 8.7564 0.00000 342 8.7597 0.00000 343 8.7809 0.00000 344 8.8082 0.00000 345 8.8284 0.00000 346 8.8639 0.00000 347 8.9370 0.00000 348 8.9701 0.00000 349 8.9786 0.00000 350 9.0063 0.00000 351 9.0221 0.00000 352 9.0697 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2086 2.00000 2 -28.2086 2.00000 3 -27.8460 2.00000 4 -27.8459 2.00000 5 -27.7645 2.00000 6 -27.7645 2.00000 7 -27.7582 2.00000 8 -27.7581 2.00000 9 -23.5628 2.00000 10 -23.5570 2.00000 11 -23.5000 2.00000 12 -23.4939 2.00000 13 -23.2509 2.00000 14 -23.2434 2.00000 15 -23.1890 2.00000 16 -23.1862 2.00000 17 -20.1193 2.00000 18 -20.0878 2.00000 19 -20.0654 2.00000 20 -20.0341 2.00000 21 -19.9207 2.00000 22 -19.9028 2.00000 23 -19.8871 2.00000 24 -19.8852 2.00000 25 -19.8552 2.00000 26 -19.8314 2.00000 27 -19.7873 2.00000 28 -19.7836 2.00000 29 -19.7095 2.00000 30 -19.7068 2.00000 31 -19.6823 2.00000 32 -19.6600 2.00000 33 -19.6560 2.00000 34 -19.6499 2.00000 35 -19.6451 2.00000 36 -19.6253 2.00000 37 -19.4086 2.00000 38 -19.3799 2.00000 39 -19.3698 2.00000 40 -19.3602 2.00000 41 -19.3338 2.00000 42 -19.3151 2.00000 43 -19.3008 2.00000 44 -19.2933 2.00000 45 -19.2846 2.00000 46 -19.2746 2.00000 47 -19.2403 2.00000 48 -19.2085 2.00000 49 -19.1838 2.00000 50 -19.1685 2.00000 51 -19.0946 2.00000 52 -19.0696 2.00000 53 -19.0638 2.00000 54 -19.0562 2.00000 55 -19.0111 2.00000 56 -19.0070 2.00000 57 -19.0052 2.00000 58 -18.9911 2.00000 59 -18.9591 2.00000 60 -18.9382 2.00000 61 -18.9019 2.00000 62 -18.8780 2.00000 63 -13.5240 2.00000 64 -13.5227 2.00000 65 -12.9835 2.00000 66 -12.9792 2.00000 67 -12.9086 2.00000 68 -12.9070 2.00000 69 -12.8476 2.00000 70 -12.8440 2.00000 71 -11.7106 2.00000 72 -11.7098 2.00000 73 -11.7094 2.00000 74 -11.7089 2.00000 75 -11.6830 2.00000 76 -11.6827 2.00000 77 -11.3808 2.00000 78 -11.3758 2.00000 79 -11.3539 2.00000 80 -11.3529 2.00000 81 -11.3483 2.00000 82 -11.3458 2.00000 83 -11.3337 2.00000 84 -11.3326 2.00000 85 -11.3065 2.00000 86 -11.3058 2.00000 87 -11.2798 2.00000 88 -11.2752 2.00000 89 -11.2535 2.00000 90 -11.2505 2.00000 91 -11.2498 2.00000 92 -11.2474 2.00000 93 -11.2387 2.00000 94 -11.2365 2.00000 95 -9.6001 2.00000 96 -9.4258 2.00000 97 -9.3856 2.00000 98 -9.2432 2.00000 99 -9.2031 2.00000 100 -9.0257 2.00000 101 -9.0142 2.00000 102 -8.7860 2.00000 103 -8.1552 2.00000 104 -8.0309 2.00000 105 -7.9756 2.00000 106 -7.8699 2.00000 107 -7.8626 2.00000 108 -7.8173 2.00000 109 -7.7741 2.00000 110 -7.7599 2.00000 111 -7.7444 2.00000 112 -7.6220 2.00000 113 -7.6132 2.00000 114 -7.6123 2.00000 115 -7.5946 2.00000 116 -7.5746 2.00000 117 -7.5276 2.00000 118 -7.5093 2.00000 119 -7.4638 2.00000 120 -7.4372 2.00000 121 -7.3746 2.00000 122 -7.3475 2.00000 123 -7.3240 2.00000 124 -7.2232 2.00000 125 -7.1231 2.00000 126 -7.1087 2.00000 127 -7.1000 2.00000 128 -7.0277 2.00000 129 -6.9518 2.00000 130 -6.8804 2.00000 131 -6.7489 2.00000 132 -6.7441 2.00000 133 -6.7401 2.00000 134 -6.6887 2.00000 135 -6.6587 2.00000 136 -6.6518 2.00000 137 -6.5716 2.00000 138 -6.5237 2.00000 139 -6.5005 2.00000 140 -6.3786 2.00000 141 -6.3729 2.00000 142 -6.3530 2.00000 143 -6.2456 2.00000 144 -6.2292 2.00000 145 -6.0956 2.00000 146 -6.0563 2.00000 147 -5.8728 2.00000 148 -5.8655 2.00000 149 -5.5189 2.00000 150 -5.4189 2.00000 151 -5.3616 2.00000 152 -5.2943 2.00000 153 -5.0922 2.00000 154 -5.0594 2.00000 155 -4.9873 2.00000 156 -4.9822 2.00000 157 -4.9300 2.00000 158 -4.8249 2.00000 159 -4.7777 2.00000 160 -4.7213 2.00000 161 -4.6436 2.00000 162 -4.6260 2.00000 163 -4.6129 2.00000 164 -4.5138 2.00000 165 -4.4892 2.00000 166 -4.4768 2.00000 167 -4.3033 2.00000 168 -4.2716 2.00000 169 -3.9643 2.00000 170 -3.8441 2.00000 171 -3.8316 2.00000 172 -3.7895 2.00000 173 -3.7525 2.00000 174 -3.7471 2.00000 175 -3.6490 2.00000 176 -3.6267 2.00000 177 -3.6099 2.00000 178 -3.5585 2.00000 179 -3.5347 2.00000 180 -3.5281 2.00000 181 -3.4271 2.00000 182 -3.3955 2.00000 183 -3.3675 2.00000 184 -3.3607 2.00000 185 -3.3291 2.00000 186 -3.3079 2.00000 187 -3.2911 2.00000 188 -3.2805 2.00000 189 -3.2413 2.00000 190 -3.2283 2.00000 191 -3.1918 2.00000 192 -3.1468 2.00000 193 -3.1191 2.00000 194 -3.0690 2.00000 195 -3.0445 2.00000 196 -3.0088 2.00000 197 -2.9910 2.00000 198 -2.9468 2.00000 199 -2.9317 2.00000 200 -2.8609 2.00000 201 -2.8541 2.00000 202 -2.8005 2.00000 203 -2.7330 2.00000 204 -2.7233 2.00000 205 -2.7194 2.00000 206 -2.6898 2.00000 207 -2.6803 2.00000 208 -2.6434 2.00000 209 -2.5596 2.00000 210 -2.5086 2.00000 211 -2.4531 2.00000 212 -2.4141 2.00000 213 -2.3751 2.00000 214 -2.3628 2.00000 215 -2.3514 2.00000 216 -2.3478 2.00000 217 -2.3346 2.00000 218 -2.2313 2.00000 219 -2.2263 2.00000 220 -2.1697 2.00000 221 -2.0783 2.00000 222 -2.0655 2.00000 223 -2.0648 2.00000 224 -1.9445 2.00000 225 -1.9379 2.00000 226 -1.9227 2.00000 227 -1.9018 2.00000 228 -1.8779 2.00000 229 -1.6856 2.00000 230 -1.6725 2.00000 231 -1.6695 2.00000 232 -1.6558 2.00000 233 -1.6444 2.00000 234 -1.5961 2.00000 235 -1.5462 2.00000 236 -1.5442 2.00000 237 -1.4455 2.00000 238 -1.4240 2.00000 239 -1.4109 2.00000 240 -1.3745 2.00000 241 -1.3511 2.00000 242 -1.3063 2.00000 243 -1.2984 2.00000 244 -1.2974 2.00000 245 -1.2628 2.00000 246 -1.2466 2.00000 247 -1.2050 2.00000 248 -1.1984 2.00000 249 -1.1980 2.00000 250 -1.1601 2.00000 251 -1.1479 2.00000 252 -1.1211 2.00000 253 -1.1115 2.00000 254 -1.0935 2.00000 255 -1.0711 2.00000 256 -1.0426 2.00000 257 -1.0418 2.00000 258 -1.0334 2.00000 259 -1.0163 2.00000 260 -1.0143 2.00000 261 -1.0120 2.00000 262 -0.9945 2.00000 263 -0.9557 2.00000 264 -0.9518 2.00000 265 -0.9397 2.00000 266 -0.9235 2.00000 267 -0.9225 2.00000 268 -0.8802 2.00000 269 -0.8619 2.00000 270 -0.8472 2.00000 271 -0.8470 2.00000 272 -0.8272 2.00000 273 -0.8040 2.00000 274 -0.7681 2.00000 275 -0.7139 2.00000 276 -0.7053 2.00000 277 -0.6918 2.00000 278 -0.6489 2.00000 279 -0.5009 2.00000 280 -0.4858 2.00000 281 4.9941 0.00000 282 5.1815 0.00000 283 5.2636 0.00000 284 5.7765 0.00000 285 6.3511 0.00000 286 6.4363 0.00000 287 6.6545 0.00000 288 6.7124 0.00000 289 6.7786 0.00000 290 6.8897 0.00000 291 6.9085 0.00000 292 6.9410 0.00000 293 7.0659 0.00000 294 7.1690 0.00000 295 7.1823 0.00000 296 7.1879 0.00000 297 7.2220 0.00000 298 7.2844 0.00000 299 7.2981 0.00000 300 7.3507 0.00000 301 7.4105 0.00000 302 7.5380 0.00000 303 7.5676 0.00000 304 7.5853 0.00000 305 7.6398 0.00000 306 7.6743 0.00000 307 7.6764 0.00000 308 7.7229 0.00000 309 7.7297 0.00000 310 7.7375 0.00000 311 7.8140 0.00000 312 7.8225 0.00000 313 7.8263 0.00000 314 7.8705 0.00000 315 7.8775 0.00000 316 7.9146 0.00000 317 7.9555 0.00000 318 7.9570 0.00000 319 7.9709 0.00000 320 8.0652 0.00000 321 8.0684 0.00000 322 8.1013 0.00000 323 8.2040 0.00000 324 8.2527 0.00000 325 8.2564 0.00000 326 8.2663 0.00000 327 8.2935 0.00000 328 8.3047 0.00000 329 8.4089 0.00000 330 8.4323 0.00000 331 8.4405 0.00000 332 8.4992 0.00000 333 8.5306 0.00000 334 8.5345 0.00000 335 8.5505 0.00000 336 8.5570 0.00000 337 8.6067 0.00000 338 8.6070 0.00000 339 8.6589 0.00000 340 8.6668 0.00000 341 8.7057 0.00000 342 8.7163 0.00000 343 8.7452 0.00000 344 8.8457 0.00000 345 8.8481 0.00000 346 8.8582 0.00000 347 8.8722 0.00000 348 8.8905 0.00000 349 8.9319 0.00000 350 9.0183 0.00000 351 9.0322 0.00000 352 9.0336 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2086 2.00000 2 -28.2086 2.00000 3 -27.8460 2.00000 4 -27.8459 2.00000 5 -27.7645 2.00000 6 -27.7645 2.00000 7 -27.7582 2.00000 8 -27.7581 2.00000 9 -23.5640 2.00000 10 -23.5553 2.00000 11 -23.4983 2.00000 12 -23.4954 2.00000 13 -23.2503 2.00000 14 -23.2447 2.00000 15 -23.1900 2.00000 16 -23.1855 2.00000 17 -20.1253 2.00000 18 -20.0832 2.00000 19 -20.0780 2.00000 20 -20.0215 2.00000 21 -19.9208 2.00000 22 -19.9083 2.00000 23 -19.8822 2.00000 24 -19.8816 2.00000 25 -19.8472 2.00000 26 -19.8389 2.00000 27 -19.7853 2.00000 28 -19.7821 2.00000 29 -19.7096 2.00000 30 -19.7065 2.00000 31 -19.6811 2.00000 32 -19.6749 2.00000 33 -19.6588 2.00000 34 -19.6496 2.00000 35 -19.6438 2.00000 36 -19.6148 2.00000 37 -19.4093 2.00000 38 -19.3746 2.00000 39 -19.3709 2.00000 40 -19.3567 2.00000 41 -19.3242 2.00000 42 -19.3239 2.00000 43 -19.2999 2.00000 44 -19.2968 2.00000 45 -19.2833 2.00000 46 -19.2720 2.00000 47 -19.2281 2.00000 48 -19.2173 2.00000 49 -19.1991 2.00000 50 -19.1607 2.00000 51 -19.0931 2.00000 52 -19.0724 2.00000 53 -19.0655 2.00000 54 -19.0565 2.00000 55 -19.0101 2.00000 56 -19.0084 2.00000 57 -19.0081 2.00000 58 -18.9925 2.00000 59 -18.9582 2.00000 60 -18.9380 2.00000 61 -18.9020 2.00000 62 -18.8778 2.00000 63 -13.5261 2.00000 64 -13.5256 2.00000 65 -12.9855 2.00000 66 -12.9805 2.00000 67 -12.9008 2.00000 68 -12.8999 2.00000 69 -12.8478 2.00000 70 -12.8434 2.00000 71 -11.7111 2.00000 72 -11.7105 2.00000 73 -11.7102 2.00000 74 -11.7086 2.00000 75 -11.6853 2.00000 76 -11.6847 2.00000 77 -11.3815 2.00000 78 -11.3760 2.00000 79 -11.3540 2.00000 80 -11.3535 2.00000 81 -11.3483 2.00000 82 -11.3463 2.00000 83 -11.3338 2.00000 84 -11.3338 2.00000 85 -11.3068 2.00000 86 -11.3049 2.00000 87 -11.2799 2.00000 88 -11.2753 2.00000 89 -11.2523 2.00000 90 -11.2509 2.00000 91 -11.2505 2.00000 92 -11.2479 2.00000 93 -11.2390 2.00000 94 -11.2363 2.00000 95 -9.5580 2.00000 96 -9.3732 2.00000 97 -9.3503 2.00000 98 -9.2633 2.00000 99 -9.1797 2.00000 100 -9.0624 2.00000 101 -9.0480 2.00000 102 -8.8885 2.00000 103 -8.1220 2.00000 104 -8.0831 2.00000 105 -8.0316 2.00000 106 -7.8517 2.00000 107 -7.8414 2.00000 108 -7.8363 2.00000 109 -7.7804 2.00000 110 -7.7449 2.00000 111 -7.7297 2.00000 112 -7.6530 2.00000 113 -7.6458 2.00000 114 -7.6024 2.00000 115 -7.5906 2.00000 116 -7.5543 2.00000 117 -7.5482 2.00000 118 -7.4923 2.00000 119 -7.4460 2.00000 120 -7.4419 2.00000 121 -7.4127 2.00000 122 -7.3151 2.00000 123 -7.2873 2.00000 124 -7.2203 2.00000 125 -7.1892 2.00000 126 -7.0942 2.00000 127 -7.0294 2.00000 128 -7.0115 2.00000 129 -6.8637 2.00000 130 -6.8577 2.00000 131 -6.8149 2.00000 132 -6.7737 2.00000 133 -6.7098 2.00000 134 -6.7010 2.00000 135 -6.6783 2.00000 136 -6.6442 2.00000 137 -6.5315 2.00000 138 -6.4919 2.00000 139 -6.4561 2.00000 140 -6.4266 2.00000 141 -6.4116 2.00000 142 -6.3014 2.00000 143 -6.2930 2.00000 144 -6.2688 2.00000 145 -6.0826 2.00000 146 -6.0698 2.00000 147 -5.8843 2.00000 148 -5.8450 2.00000 149 -5.5037 2.00000 150 -5.4376 2.00000 151 -5.3013 2.00000 152 -5.2816 2.00000 153 -5.1244 2.00000 154 -5.0454 2.00000 155 -5.0020 2.00000 156 -4.9780 2.00000 157 -4.9647 2.00000 158 -4.8094 2.00000 159 -4.7389 2.00000 160 -4.7162 2.00000 161 -4.6924 2.00000 162 -4.6637 2.00000 163 -4.6076 2.00000 164 -4.5083 2.00000 165 -4.4560 2.00000 166 -4.4200 2.00000 167 -4.3813 2.00000 168 -4.3531 2.00000 169 -3.9226 2.00000 170 -3.9113 2.00000 171 -3.8666 2.00000 172 -3.7644 2.00000 173 -3.7271 2.00000 174 -3.7049 2.00000 175 -3.6270 2.00000 176 -3.6023 2.00000 177 -3.5364 2.00000 178 -3.4725 2.00000 179 -3.4676 2.00000 180 -3.4497 2.00000 181 -3.4395 2.00000 182 -3.3801 2.00000 183 -3.3439 2.00000 184 -3.3398 2.00000 185 -3.3147 2.00000 186 -3.3145 2.00000 187 -3.2794 2.00000 188 -3.2634 2.00000 189 -3.2564 2.00000 190 -3.2218 2.00000 191 -3.2036 2.00000 192 -3.1796 2.00000 193 -3.1557 2.00000 194 -3.0961 2.00000 195 -3.0803 2.00000 196 -3.0447 2.00000 197 -3.0150 2.00000 198 -3.0058 2.00000 199 -2.9435 2.00000 200 -2.9155 2.00000 201 -2.8737 2.00000 202 -2.7972 2.00000 203 -2.7799 2.00000 204 -2.7681 2.00000 205 -2.7540 2.00000 206 -2.7480 2.00000 207 -2.6808 2.00000 208 -2.6657 2.00000 209 -2.5342 2.00000 210 -2.5191 2.00000 211 -2.4485 2.00000 212 -2.4118 2.00000 213 -2.3843 2.00000 214 -2.3778 2.00000 215 -2.3425 2.00000 216 -2.3323 2.00000 217 -2.2895 2.00000 218 -2.1714 2.00000 219 -2.1610 2.00000 220 -2.1444 2.00000 221 -2.0840 2.00000 222 -2.0750 2.00000 223 -2.0175 2.00000 224 -1.9376 2.00000 225 -1.9167 2.00000 226 -1.9125 2.00000 227 -1.9125 2.00000 228 -1.9045 2.00000 229 -1.6678 2.00000 230 -1.6553 2.00000 231 -1.6532 2.00000 232 -1.6516 2.00000 233 -1.6398 2.00000 234 -1.6241 2.00000 235 -1.5698 2.00000 236 -1.5586 2.00000 237 -1.4524 2.00000 238 -1.4364 2.00000 239 -1.4072 2.00000 240 -1.3522 2.00000 241 -1.3318 2.00000 242 -1.3062 2.00000 243 -1.3051 2.00000 244 -1.2903 2.00000 245 -1.2664 2.00000 246 -1.2435 2.00000 247 -1.2083 2.00000 248 -1.2013 2.00000 249 -1.1873 2.00000 250 -1.1509 2.00000 251 -1.1436 2.00000 252 -1.1135 2.00000 253 -1.0997 2.00000 254 -1.0894 2.00000 255 -1.0775 2.00000 256 -1.0637 2.00000 257 -1.0473 2.00000 258 -1.0411 2.00000 259 -1.0410 2.00000 260 -1.0031 2.00000 261 -1.0019 2.00000 262 -1.0009 2.00000 263 -0.9718 2.00000 264 -0.9671 2.00000 265 -0.9653 2.00000 266 -0.9503 2.00000 267 -0.9037 2.00000 268 -0.8977 2.00000 269 -0.8942 2.00000 270 -0.8567 2.00000 271 -0.8459 2.00000 272 -0.8052 2.00000 273 -0.7998 2.00000 274 -0.7973 2.00000 275 -0.7229 2.00000 276 -0.7027 2.00000 277 -0.6927 2.00000 278 -0.6844 2.00000 279 -0.4986 2.00000 280 -0.4772 2.00000 281 5.0234 0.00000 282 5.2626 0.00000 283 6.0047 0.00000 284 6.0271 0.00000 285 6.1229 0.00000 286 6.2418 0.00000 287 6.3655 0.00000 288 6.5816 0.00000 289 6.5818 0.00000 290 6.6521 0.00000 291 6.8484 0.00000 292 6.8595 0.00000 293 6.9039 0.00000 294 6.9703 0.00000 295 7.1042 0.00000 296 7.1407 0.00000 297 7.1795 0.00000 298 7.2160 0.00000 299 7.2348 0.00000 300 7.3922 0.00000 301 7.4235 0.00000 302 7.4759 0.00000 303 7.5214 0.00000 304 7.5795 0.00000 305 7.6237 0.00000 306 7.6395 0.00000 307 7.6868 0.00000 308 7.7041 0.00000 309 7.7772 0.00000 310 7.8517 0.00000 311 7.8601 0.00000 312 7.8737 0.00000 313 7.8883 0.00000 314 7.8917 0.00000 315 7.9167 0.00000 316 7.9686 0.00000 317 8.0339 0.00000 318 8.0777 0.00000 319 8.0856 0.00000 320 8.1190 0.00000 321 8.1625 0.00000 322 8.2018 0.00000 323 8.2192 0.00000 324 8.2232 0.00000 325 8.3183 0.00000 326 8.3333 0.00000 327 8.3360 0.00000 328 8.3931 0.00000 329 8.3945 0.00000 330 8.4031 0.00000 331 8.4046 0.00000 332 8.5298 0.00000 333 8.5620 0.00000 334 8.5681 0.00000 335 8.5971 0.00000 336 8.6314 0.00000 337 8.6328 0.00000 338 8.6895 0.00000 339 8.6928 0.00000 340 8.7203 0.00000 341 8.7232 0.00000 342 8.7671 0.00000 343 8.7722 0.00000 344 8.7973 0.00000 345 8.8866 0.00000 346 8.9014 0.00000 347 8.9022 0.00000 348 8.9295 0.00000 349 8.9568 0.00000 350 8.9570 0.00000 351 9.0430 0.00000 352 9.0465 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2086 2.00000 2 -28.2086 2.00000 3 -27.8460 2.00000 4 -27.8460 2.00000 5 -27.7645 2.00000 6 -27.7645 2.00000 7 -27.7582 2.00000 8 -27.7582 2.00000 9 -23.5633 2.00000 10 -23.5561 2.00000 11 -23.4990 2.00000 12 -23.4946 2.00000 13 -23.2507 2.00000 14 -23.2442 2.00000 15 -23.1896 2.00000 16 -23.1859 2.00000 17 -20.1251 2.00000 18 -20.0831 2.00000 19 -20.0781 2.00000 20 -20.0217 2.00000 21 -19.9186 2.00000 22 -19.9072 2.00000 23 -19.8840 2.00000 24 -19.8839 2.00000 25 -19.8452 2.00000 26 -19.8390 2.00000 27 -19.7848 2.00000 28 -19.7841 2.00000 29 -19.7082 2.00000 30 -19.7082 2.00000 31 -19.6838 2.00000 32 -19.6721 2.00000 33 -19.6571 2.00000 34 -19.6481 2.00000 35 -19.6468 2.00000 36 -19.6142 2.00000 37 -19.4064 2.00000 38 -19.3773 2.00000 39 -19.3709 2.00000 40 -19.3578 2.00000 41 -19.3288 2.00000 42 -19.3194 2.00000 43 -19.2992 2.00000 44 -19.2977 2.00000 45 -19.2829 2.00000 46 -19.2714 2.00000 47 -19.2342 2.00000 48 -19.2126 2.00000 49 -19.1920 2.00000 50 -19.1661 2.00000 51 -19.0940 2.00000 52 -19.0721 2.00000 53 -19.0659 2.00000 54 -19.0558 2.00000 55 -19.0107 2.00000 56 -19.0091 2.00000 57 -19.0073 2.00000 58 -18.9918 2.00000 59 -18.9584 2.00000 60 -18.9379 2.00000 61 -18.9019 2.00000 62 -18.8780 2.00000 63 -13.5260 2.00000 64 -13.5257 2.00000 65 -12.9833 2.00000 66 -12.9829 2.00000 67 -12.9005 2.00000 68 -12.9001 2.00000 69 -12.8456 2.00000 70 -12.8454 2.00000 71 -11.7112 2.00000 72 -11.7109 2.00000 73 -11.7095 2.00000 74 -11.7090 2.00000 75 -11.6850 2.00000 76 -11.6849 2.00000 77 -11.3793 2.00000 78 -11.3792 2.00000 79 -11.3547 2.00000 80 -11.3545 2.00000 81 -11.3447 2.00000 82 -11.3445 2.00000 83 -11.3360 2.00000 84 -11.3354 2.00000 85 -11.3056 2.00000 86 -11.3056 2.00000 87 -11.2776 2.00000 88 -11.2775 2.00000 89 -11.2515 2.00000 90 -11.2512 2.00000 91 -11.2499 2.00000 92 -11.2497 2.00000 93 -11.2375 2.00000 94 -11.2374 2.00000 95 -9.5579 2.00000 96 -9.3727 2.00000 97 -9.3493 2.00000 98 -9.2561 2.00000 99 -9.1818 2.00000 100 -9.0711 2.00000 101 -9.0502 2.00000 102 -8.8836 2.00000 103 -8.1218 2.00000 104 -8.0815 2.00000 105 -8.0335 2.00000 106 -7.8587 2.00000 107 -7.8530 2.00000 108 -7.8135 2.00000 109 -7.7791 2.00000 110 -7.7420 2.00000 111 -7.7151 2.00000 112 -7.7055 2.00000 113 -7.6608 2.00000 114 -7.5797 2.00000 115 -7.5649 2.00000 116 -7.5430 2.00000 117 -7.5360 2.00000 118 -7.5160 2.00000 119 -7.4492 2.00000 120 -7.4320 2.00000 121 -7.4027 2.00000 122 -7.3169 2.00000 123 -7.2997 2.00000 124 -7.2205 2.00000 125 -7.2030 2.00000 126 -7.0856 2.00000 127 -7.0276 2.00000 128 -7.0065 2.00000 129 -6.8813 2.00000 130 -6.8494 2.00000 131 -6.8148 2.00000 132 -6.7878 2.00000 133 -6.7067 2.00000 134 -6.6837 2.00000 135 -6.6796 2.00000 136 -6.6686 2.00000 137 -6.5171 2.00000 138 -6.4619 2.00000 139 -6.4548 2.00000 140 -6.4494 2.00000 141 -6.4083 2.00000 142 -6.2930 2.00000 143 -6.2901 2.00000 144 -6.2872 2.00000 145 -6.0817 2.00000 146 -6.0689 2.00000 147 -5.8743 2.00000 148 -5.8563 2.00000 149 -5.4810 2.00000 150 -5.4471 2.00000 151 -5.3071 2.00000 152 -5.2990 2.00000 153 -5.0867 2.00000 154 -5.0844 2.00000 155 -5.0132 2.00000 156 -4.9793 2.00000 157 -4.8915 2.00000 158 -4.8724 2.00000 159 -4.7171 2.00000 160 -4.7004 2.00000 161 -4.6977 2.00000 162 -4.6750 2.00000 163 -4.5693 2.00000 164 -4.5599 2.00000 165 -4.4552 2.00000 166 -4.4253 2.00000 167 -4.3869 2.00000 168 -4.3483 2.00000 169 -3.9267 2.00000 170 -3.9184 2.00000 171 -3.8569 2.00000 172 -3.7479 2.00000 173 -3.7258 2.00000 174 -3.7152 2.00000 175 -3.6347 2.00000 176 -3.5905 2.00000 177 -3.5187 2.00000 178 -3.4773 2.00000 179 -3.4706 2.00000 180 -3.4644 2.00000 181 -3.4551 2.00000 182 -3.3647 2.00000 183 -3.3524 2.00000 184 -3.3428 2.00000 185 -3.3237 2.00000 186 -3.2942 2.00000 187 -3.2924 2.00000 188 -3.2633 2.00000 189 -3.2391 2.00000 190 -3.2181 2.00000 191 -3.1989 2.00000 192 -3.1733 2.00000 193 -3.1687 2.00000 194 -3.0752 2.00000 195 -3.0662 2.00000 196 -3.0588 2.00000 197 -3.0034 2.00000 198 -2.9965 2.00000 199 -2.9233 2.00000 200 -2.9207 2.00000 201 -2.8681 2.00000 202 -2.8652 2.00000 203 -2.7855 2.00000 204 -2.7726 2.00000 205 -2.7525 2.00000 206 -2.7274 2.00000 207 -2.6854 2.00000 208 -2.6738 2.00000 209 -2.5274 2.00000 210 -2.4981 2.00000 211 -2.4465 2.00000 212 -2.4083 2.00000 213 -2.3868 2.00000 214 -2.3865 2.00000 215 -2.3388 2.00000 216 -2.3253 2.00000 217 -2.2950 2.00000 218 -2.1962 2.00000 219 -2.1738 2.00000 220 -2.1190 2.00000 221 -2.0804 2.00000 222 -2.0756 2.00000 223 -2.0236 2.00000 224 -1.9315 2.00000 225 -1.9315 2.00000 226 -1.9261 2.00000 227 -1.9173 2.00000 228 -1.8963 2.00000 229 -1.6752 2.00000 230 -1.6501 2.00000 231 -1.6469 2.00000 232 -1.6462 2.00000 233 -1.6392 2.00000 234 -1.6178 2.00000 235 -1.5755 2.00000 236 -1.5424 2.00000 237 -1.4626 2.00000 238 -1.4352 2.00000 239 -1.4071 2.00000 240 -1.3524 2.00000 241 -1.3334 2.00000 242 -1.3124 2.00000 243 -1.3003 2.00000 244 -1.2892 2.00000 245 -1.2588 2.00000 246 -1.2460 2.00000 247 -1.2354 2.00000 248 -1.1918 2.00000 249 -1.1766 2.00000 250 -1.1544 2.00000 251 -1.1329 2.00000 252 -1.1306 2.00000 253 -1.1144 2.00000 254 -1.1060 2.00000 255 -1.0919 2.00000 256 -1.0605 2.00000 257 -1.0460 2.00000 258 -1.0214 2.00000 259 -1.0095 2.00000 260 -1.0039 2.00000 261 -0.9835 2.00000 262 -0.9732 2.00000 263 -0.9701 2.00000 264 -0.9615 2.00000 265 -0.9572 2.00000 266 -0.9398 2.00000 267 -0.9383 2.00000 268 -0.9168 2.00000 269 -0.8793 2.00000 270 -0.8633 2.00000 271 -0.8394 2.00000 272 -0.8338 2.00000 273 -0.7989 2.00000 274 -0.7961 2.00000 275 -0.7518 2.00000 276 -0.7122 2.00000 277 -0.6952 2.00000 278 -0.6374 2.00000 279 -0.5001 2.00000 280 -0.4913 2.00000 281 5.1929 0.00000 282 5.5173 0.00000 283 5.5777 0.00000 284 5.6528 0.00000 285 6.1792 0.00000 286 6.2453 0.00000 287 6.4155 0.00000 288 6.5543 0.00000 289 6.5615 0.00000 290 6.7052 0.00000 291 6.8824 0.00000 292 6.9032 0.00000 293 6.9990 0.00000 294 7.1358 0.00000 295 7.1507 0.00000 296 7.1687 0.00000 297 7.2170 0.00000 298 7.2917 0.00000 299 7.3200 0.00000 300 7.3385 0.00000 301 7.4284 0.00000 302 7.4667 0.00000 303 7.4696 0.00000 304 7.6116 0.00000 305 7.6184 0.00000 306 7.6454 0.00000 307 7.6956 0.00000 308 7.7168 0.00000 309 7.7331 0.00000 310 7.7639 0.00000 311 7.8379 0.00000 312 7.8647 0.00000 313 7.8666 0.00000 314 7.9151 0.00000 315 7.9477 0.00000 316 7.9828 0.00000 317 8.0030 0.00000 318 8.0217 0.00000 319 8.0767 0.00000 320 8.0918 0.00000 321 8.1498 0.00000 322 8.2032 0.00000 323 8.2358 0.00000 324 8.2430 0.00000 325 8.2794 0.00000 326 8.2927 0.00000 327 8.3281 0.00000 328 8.3397 0.00000 329 8.3836 0.00000 330 8.4205 0.00000 331 8.4464 0.00000 332 8.4465 0.00000 333 8.4720 0.00000 334 8.5350 0.00000 335 8.5743 0.00000 336 8.6112 0.00000 337 8.6323 0.00000 338 8.6358 0.00000 339 8.6602 0.00000 340 8.7346 0.00000 341 8.7548 0.00000 342 8.7916 0.00000 343 8.8362 0.00000 344 8.8716 0.00000 345 8.8877 0.00000 346 8.9183 0.00000 347 8.9516 0.00000 348 8.9640 0.00000 349 8.9711 0.00000 350 9.0061 0.00000 351 9.0430 0.00000 352 9.0747 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2086 2.00000 2 -28.2086 2.00000 3 -27.8460 2.00000 4 -27.8459 2.00000 5 -27.7645 2.00000 6 -27.7645 2.00000 7 -27.7582 2.00000 8 -27.7581 2.00000 9 -23.5626 2.00000 10 -23.5568 2.00000 11 -23.4998 2.00000 12 -23.4938 2.00000 13 -23.2512 2.00000 14 -23.2438 2.00000 15 -23.1891 2.00000 16 -23.1864 2.00000 17 -20.1254 2.00000 18 -20.0833 2.00000 19 -20.0777 2.00000 20 -20.0211 2.00000 21 -19.9166 2.00000 22 -19.9081 2.00000 23 -19.8885 2.00000 24 -19.8826 2.00000 25 -19.8423 2.00000 26 -19.8391 2.00000 27 -19.7861 2.00000 28 -19.7841 2.00000 29 -19.7097 2.00000 30 -19.7069 2.00000 31 -19.6856 2.00000 32 -19.6693 2.00000 33 -19.6566 2.00000 34 -19.6498 2.00000 35 -19.6470 2.00000 36 -19.6135 2.00000 37 -19.4032 2.00000 38 -19.3795 2.00000 39 -19.3710 2.00000 40 -19.3590 2.00000 41 -19.3339 2.00000 42 -19.3151 2.00000 43 -19.3013 2.00000 44 -19.2949 2.00000 45 -19.2829 2.00000 46 -19.2710 2.00000 47 -19.2398 2.00000 48 -19.2048 2.00000 49 -19.1892 2.00000 50 -19.1701 2.00000 51 -19.0942 2.00000 52 -19.0722 2.00000 53 -19.0663 2.00000 54 -19.0560 2.00000 55 -19.0111 2.00000 56 -19.0102 2.00000 57 -19.0061 2.00000 58 -18.9911 2.00000 59 -18.9584 2.00000 60 -18.9377 2.00000 61 -18.9019 2.00000 62 -18.8783 2.00000 63 -13.5264 2.00000 64 -13.5254 2.00000 65 -12.9852 2.00000 66 -12.9809 2.00000 67 -12.9012 2.00000 68 -12.8992 2.00000 69 -12.8478 2.00000 70 -12.8432 2.00000 71 -11.7111 2.00000 72 -11.7109 2.00000 73 -11.7108 2.00000 74 -11.7080 2.00000 75 -11.6851 2.00000 76 -11.6848 2.00000 77 -11.3814 2.00000 78 -11.3763 2.00000 79 -11.3539 2.00000 80 -11.3536 2.00000 81 -11.3489 2.00000 82 -11.3458 2.00000 83 -11.3348 2.00000 84 -11.3332 2.00000 85 -11.3064 2.00000 86 -11.3057 2.00000 87 -11.2801 2.00000 88 -11.2750 2.00000 89 -11.2525 2.00000 90 -11.2516 2.00000 91 -11.2500 2.00000 92 -11.2476 2.00000 93 -11.2390 2.00000 94 -11.2361 2.00000 95 -9.5576 2.00000 96 -9.3718 2.00000 97 -9.3478 2.00000 98 -9.2484 2.00000 99 -9.1861 2.00000 100 -9.0742 2.00000 101 -9.0574 2.00000 102 -8.8787 2.00000 103 -8.1231 2.00000 104 -8.0803 2.00000 105 -8.0337 2.00000 106 -7.8717 2.00000 107 -7.8354 2.00000 108 -7.8224 2.00000 109 -7.7763 2.00000 110 -7.7523 2.00000 111 -7.7346 2.00000 112 -7.6645 2.00000 113 -7.6485 2.00000 114 -7.6004 2.00000 115 -7.5818 2.00000 116 -7.5417 2.00000 117 -7.5393 2.00000 118 -7.4778 2.00000 119 -7.4485 2.00000 120 -7.4391 2.00000 121 -7.4010 2.00000 122 -7.3230 2.00000 123 -7.3103 2.00000 124 -7.2392 2.00000 125 -7.1864 2.00000 126 -7.0766 2.00000 127 -7.0262 2.00000 128 -6.9956 2.00000 129 -6.8879 2.00000 130 -6.8718 2.00000 131 -6.8069 2.00000 132 -6.7500 2.00000 133 -6.7458 2.00000 134 -6.7392 2.00000 135 -6.6617 2.00000 136 -6.6385 2.00000 137 -6.4974 2.00000 138 -6.4600 2.00000 139 -6.4559 2.00000 140 -6.4531 2.00000 141 -6.4069 2.00000 142 -6.3142 2.00000 143 -6.2920 2.00000 144 -6.2686 2.00000 145 -6.0953 2.00000 146 -6.0516 2.00000 147 -5.8694 2.00000 148 -5.8670 2.00000 149 -5.4987 2.00000 150 -5.3900 2.00000 151 -5.3420 2.00000 152 -5.2956 2.00000 153 -5.1077 2.00000 154 -5.0727 2.00000 155 -5.0145 2.00000 156 -4.9714 2.00000 157 -4.9494 2.00000 158 -4.8057 2.00000 159 -4.7207 2.00000 160 -4.6926 2.00000 161 -4.6912 2.00000 162 -4.6849 2.00000 163 -4.6116 2.00000 164 -4.5404 2.00000 165 -4.4485 2.00000 166 -4.4328 2.00000 167 -4.3839 2.00000 168 -4.3531 2.00000 169 -3.9273 2.00000 170 -3.9107 2.00000 171 -3.8716 2.00000 172 -3.7474 2.00000 173 -3.7417 2.00000 174 -3.6889 2.00000 175 -3.6179 2.00000 176 -3.5793 2.00000 177 -3.5068 2.00000 178 -3.5037 2.00000 179 -3.4807 2.00000 180 -3.4611 2.00000 181 -3.4401 2.00000 182 -3.3961 2.00000 183 -3.3611 2.00000 184 -3.3316 2.00000 185 -3.2972 2.00000 186 -3.2910 2.00000 187 -3.2803 2.00000 188 -3.2491 2.00000 189 -3.2405 2.00000 190 -3.2197 2.00000 191 -3.2148 2.00000 192 -3.1698 2.00000 193 -3.1694 2.00000 194 -3.0982 2.00000 195 -3.0875 2.00000 196 -3.0692 2.00000 197 -2.9985 2.00000 198 -2.9712 2.00000 199 -2.9361 2.00000 200 -2.9062 2.00000 201 -2.8600 2.00000 202 -2.8549 2.00000 203 -2.7976 2.00000 204 -2.7756 2.00000 205 -2.7533 2.00000 206 -2.7088 2.00000 207 -2.6818 2.00000 208 -2.6671 2.00000 209 -2.5635 2.00000 210 -2.4814 2.00000 211 -2.4371 2.00000 212 -2.4231 2.00000 213 -2.3804 2.00000 214 -2.3790 2.00000 215 -2.3485 2.00000 216 -2.3210 2.00000 217 -2.2955 2.00000 218 -2.1842 2.00000 219 -2.1648 2.00000 220 -2.1330 2.00000 221 -2.0895 2.00000 222 -2.0852 2.00000 223 -2.0262 2.00000 224 -1.9563 2.00000 225 -1.9245 2.00000 226 -1.9142 2.00000 227 -1.9125 2.00000 228 -1.9105 2.00000 229 -1.6721 2.00000 230 -1.6568 2.00000 231 -1.6420 2.00000 232 -1.6411 2.00000 233 -1.6284 2.00000 234 -1.6210 2.00000 235 -1.5675 2.00000 236 -1.5388 2.00000 237 -1.4508 2.00000 238 -1.4404 2.00000 239 -1.4024 2.00000 240 -1.3841 2.00000 241 -1.3307 2.00000 242 -1.3205 2.00000 243 -1.3102 2.00000 244 -1.3032 2.00000 245 -1.2810 2.00000 246 -1.2575 2.00000 247 -1.2034 2.00000 248 -1.2016 2.00000 249 -1.1522 2.00000 250 -1.1478 2.00000 251 -1.1468 2.00000 252 -1.1270 2.00000 253 -1.0946 2.00000 254 -1.0654 2.00000 255 -1.0651 2.00000 256 -1.0548 2.00000 257 -1.0477 2.00000 258 -1.0423 2.00000 259 -1.0366 2.00000 260 -1.0129 2.00000 261 -0.9928 2.00000 262 -0.9843 2.00000 263 -0.9752 2.00000 264 -0.9657 2.00000 265 -0.9609 2.00000 266 -0.9332 2.00000 267 -0.9166 2.00000 268 -0.8917 2.00000 269 -0.8799 2.00000 270 -0.8647 2.00000 271 -0.8486 2.00000 272 -0.8375 2.00000 273 -0.7999 2.00000 274 -0.7942 2.00000 275 -0.7654 2.00000 276 -0.7216 2.00000 277 -0.6893 2.00000 278 -0.6436 2.00000 279 -0.4907 2.00000 280 -0.4902 2.00000 281 5.2794 0.00000 282 5.5276 0.00000 283 5.7378 0.00000 284 5.7746 0.00000 285 5.8369 0.00000 286 5.9997 0.00000 287 6.1546 0.00000 288 6.4938 0.00000 289 6.7923 0.00000 290 6.8028 0.00000 291 6.9545 0.00000 292 7.0527 0.00000 293 7.0628 0.00000 294 7.1208 0.00000 295 7.1574 0.00000 296 7.2056 0.00000 297 7.2148 0.00000 298 7.2551 0.00000 299 7.2970 0.00000 300 7.3934 0.00000 301 7.4451 0.00000 302 7.5221 0.00000 303 7.5716 0.00000 304 7.5827 0.00000 305 7.5973 0.00000 306 7.6696 0.00000 307 7.7025 0.00000 308 7.7125 0.00000 309 7.7316 0.00000 310 7.8204 0.00000 311 7.8352 0.00000 312 7.8440 0.00000 313 7.8561 0.00000 314 7.9205 0.00000 315 7.9358 0.00000 316 7.9645 0.00000 317 7.9951 0.00000 318 8.0301 0.00000 319 8.0524 0.00000 320 8.0843 0.00000 321 8.1005 0.00000 322 8.1412 0.00000 323 8.1726 0.00000 324 8.2204 0.00000 325 8.2328 0.00000 326 8.2708 0.00000 327 8.2757 0.00000 328 8.3479 0.00000 329 8.4097 0.00000 330 8.4257 0.00000 331 8.4450 0.00000 332 8.4784 0.00000 333 8.5240 0.00000 334 8.5732 0.00000 335 8.5741 0.00000 336 8.6126 0.00000 337 8.6502 0.00000 338 8.6503 0.00000 339 8.6676 0.00000 340 8.6731 0.00000 341 8.7322 0.00000 342 8.7510 0.00000 343 8.7533 0.00000 344 8.8564 0.00000 345 8.8583 0.00000 346 8.9444 0.00000 347 8.9807 0.00000 348 8.9978 0.00000 349 9.0357 0.00000 350 9.0412 0.00000 351 9.0670 0.00000 352 9.0694 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 -14.711 0.100 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.100 -2.127 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.785 0.000 -0.000 -16.537 0.000 -0.000 -0.001 -0.001 0.000 -16.787 0.000 0.000 -16.539 0.000 -0.001 -0.001 -0.000 0.000 -16.786 -0.000 0.000 -16.538 0.000 0.000 -16.537 0.000 -0.000 -16.286 0.000 -0.000 -0.001 -0.001 0.000 -16.539 0.000 0.000 -16.288 0.000 -0.001 -0.001 -0.000 0.000 -16.538 -0.000 0.000 -16.287 -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 0.022 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.072 0.010 -0.000 -0.063 0.002 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.212 0.000 0.000 -1.210 -0.000 -0.000 0.031 0.006 0.000 0.000 -0.000 -0.014 0.072 0.000 3.075 -0.040 -0.000 -1.101 0.041 0.000 -0.000 0.030 -0.014 -0.005 -0.021 0.010 0.000 -0.040 3.239 -0.000 0.041 -1.245 0.000 0.000 -0.017 -0.010 -0.010 0.000 -0.000 -1.210 -0.000 -0.000 1.219 0.000 0.000 -0.025 -0.006 -0.000 -0.000 0.000 0.014 -0.063 -0.000 -1.101 0.041 0.000 1.137 -0.042 -0.000 0.000 -0.024 0.014 0.005 0.022 0.002 -0.000 0.041 -1.245 0.000 -0.042 1.262 -0.000 -0.000 0.013 0.009 0.010 -0.000 -0.000 0.031 0.000 0.000 -0.025 -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 -0.000 0.000 0.030 -0.017 -0.000 -0.024 0.013 -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 0.010 0.000 -0.000 -0.002 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2924878 Edisp (eV): -12.37682 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.36257 1133.36257 1133.36257 Ewald -5186.60003 -8237.79816 -7167.00858 -0.00006 0.00007 394.61210 Hartree 6019.33970 3965.46167 4402.62089 0.00003 -0.00003 276.04735 E(xc) -2508.75266 -2513.55196 -2509.88965 0.00004 0.00000 1.13006 Local -9092.03162 -4208.20564 -5500.64907 0.00053 0.00000 -653.66376 n-local -684.23319 -693.57524 -683.99833 0.00432 -0.00339 -2.27536 augment 156.82225 170.63184 155.76831 -0.00035 0.00003 -0.38247 Kinetic 10176.75343 10398.64271 10183.41739 0.06618 -0.00102 -15.97588 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97274 -14.99410 -13.64822 -0.00000 0.00000 0.43446 ------------------------------------------------------------------------------------- Total 0.68772 -0.02630 -0.02469 -0.00000 -0.00000 -0.07349 in kB 0.72321 -0.02766 -0.02596 -0.00000 -0.00000 -0.07728 external pressure = 0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.55 direct lattice vectors reciprocal lattice vectors 19.879930482 -0.000000000 -0.210637938 0.050353345 -0.062273990 0.004847179 9.939965241 8.029034221 -0.105318964 -0.000000000 0.124547981 -0.000000000 -0.919775818 0.000000000 9.554793367 0.001110053 -0.000000000 0.104766368 length of vectors 19.881046359 12.778082470 9.598961602 0.080230944 0.124547981 0.104772249 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.474E-05 0.547E+02 0.126E+03 -.221E-05 -.551E+02 0.485E+00 0.794E-12 0.392E+00 0.415E-02 0.512E-07 0.201E-02 0.127E+03 -.474E-05 -.547E+02 -.126E+03 0.221E-05 0.551E+02 -.485E+00 -.794E-12 -.392E+00 -.415E-02 -.512E-07 -.201E-02 -.140E+03 0.100E-05 0.609E+02 0.139E+03 0.224E-05 -.611E+02 0.626E+00 0.524E-12 0.259E+00 0.127E-02 -.921E-07 -.421E-03 0.140E+03 -.100E-05 -.609E+02 -.139E+03 -.224E-05 0.611E+02 -.626E+00 -.524E-12 -.259E+00 -.127E-02 0.921E-07 0.421E-03 -.353E+02 -.743E+02 -.649E+02 0.347E+02 0.737E+02 0.654E+02 0.546E+00 0.530E+00 -.393E+00 0.811E-03 0.530E-03 -.309E-02 0.353E+02 -.743E+02 0.649E+02 -.347E+02 0.738E+02 -.654E+02 -.546E+00 0.530E+00 0.393E+00 -.811E-03 0.530E-03 0.309E-02 0.353E+02 0.743E+02 0.649E+02 -.347E+02 -.737E+02 -.654E+02 -.546E+00 -.530E+00 0.393E+00 -.811E-03 -.530E-03 0.309E-02 -.353E+02 0.743E+02 -.649E+02 0.347E+02 -.738E+02 0.654E+02 0.546E+00 -.530E+00 -.393E+00 0.811E-03 -.530E-03 -.309E-02 -.887E-11 -.153E-12 -.772E-12 0.244E-11 0.253E-11 -.280E-11 -.181E-24 0.187E-25 -.207E-24 -.268E-12 -.107E-11 0.398E-12 0.943E-14 -.854E-14 -.665E-14 0.763E-13 0.351E-12 0.853E-13 -.194E-25 0.804E-26 -.103E-24 0.181E-11 0.220E-11 -.319E-12 -.238E-13 0.829E-14 -.254E-13 0.102E-11 -.888E-12 0.255E-12 -.543E-24 -.595E-24 0.000E+00 -.511E-12 -.297E-12 0.221E-12 0.265E-11 0.967E-12 -.198E-11 0.974E-12 0.291E-12 -.212E-12 0.103E-24 0.179E-24 0.000E+00 0.514E-12 -.107E-12 0.666E-12 -.104E+01 0.530E+00 0.216E+01 0.104E+01 -.355E+00 -.253E+01 0.151E-02 -.149E+00 0.351E+00 -.196E-03 0.221E-04 0.574E-03 0.104E+01 0.530E+00 -.216E+01 -.104E+01 -.355E+00 0.253E+01 -.151E-02 -.149E+00 -.351E+00 0.196E-03 0.221E-04 -.574E-03 0.104E+01 -.530E+00 -.216E+01 -.104E+01 0.355E+00 0.253E+01 -.151E-02 0.149E+00 -.351E+00 0.196E-03 -.221E-04 -.574E-03 -.104E+01 -.530E+00 0.216E+01 0.104E+01 0.355E+00 -.253E+01 0.151E-02 0.149E+00 0.351E+00 -.196E-03 -.221E-04 0.574E-03 -.539E+02 0.367E+01 -.562E+01 0.530E+02 -.561E+01 0.621E+01 0.903E+00 0.195E+01 -.610E+00 0.616E-03 -.236E-02 0.225E-02 0.539E+02 0.367E+01 0.562E+01 -.530E+02 -.561E+01 -.621E+01 -.903E+00 0.195E+01 0.610E+00 -.616E-03 -.236E-02 -.225E-02 0.539E+02 -.367E+01 0.562E+01 -.530E+02 0.561E+01 -.621E+01 -.903E+00 -.195E+01 0.610E+00 -.616E-03 0.236E-02 -.225E-02 -.539E+02 -.367E+01 -.562E+01 0.530E+02 0.561E+01 0.621E+01 0.903E+00 -.195E+01 -.610E+00 0.616E-03 0.236E-02 0.225E-02 0.508E+02 -.350E+01 0.116E+02 -.534E+02 0.498E+01 -.114E+02 0.255E+01 -.146E+01 -.123E+00 0.274E-03 0.407E-03 -.635E-03 -.508E+02 -.350E+01 -.116E+02 0.534E+02 0.498E+01 0.114E+02 -.255E+01 -.146E+01 0.123E+00 -.274E-03 0.407E-03 0.635E-03 -.508E+02 0.350E+01 -.116E+02 0.534E+02 -.498E+01 0.114E+02 -.255E+01 0.146E+01 0.123E+00 -.274E-03 -.407E-03 0.635E-03 0.508E+02 0.350E+01 0.116E+02 -.534E+02 -.498E+01 -.114E+02 0.255E+01 0.146E+01 -.123E+00 0.274E-03 -.407E-03 -.635E-03 0.117E+02 -.209E-05 -.558E+02 -.121E+02 -.615E-06 0.561E+02 0.389E+00 -.467E-12 -.231E+00 0.842E-03 -.385E-08 0.541E-02 -.117E+02 0.209E-05 0.558E+02 0.121E+02 0.615E-06 -.561E+02 -.389E+00 0.467E-12 0.231E+00 -.842E-03 0.386E-08 -.541E-02 0.348E+02 -.590E-06 0.742E+02 -.354E+02 0.244E-05 -.747E+02 0.603E+00 0.929E-12 0.458E+00 0.115E-02 -.616E-07 -.264E-03 -.348E+02 0.590E-06 -.742E+02 0.354E+02 -.244E-05 0.747E+02 -.603E+00 -.929E-12 -.458E+00 -.115E-02 0.616E-07 0.264E-03 0.210E+02 -.817E+02 0.309E+02 -.212E+02 0.819E+02 -.313E+02 0.243E+00 -.174E+00 0.392E+00 -.160E-02 0.679E-03 -.150E-02 -.210E+02 -.817E+02 -.309E+02 0.212E+02 0.819E+02 0.313E+02 -.243E+00 -.174E+00 -.392E+00 0.160E-02 0.679E-03 0.150E-02 -.210E+02 0.817E+02 -.309E+02 0.212E+02 -.819E+02 0.313E+02 -.243E+00 0.174E+00 -.392E+00 0.160E-02 -.679E-03 0.150E-02 0.210E+02 0.817E+02 0.309E+02 -.212E+02 -.819E+02 -.313E+02 0.243E+00 0.174E+00 0.392E+00 -.160E-02 -.679E-03 -.150E-02 0.242E+02 -.226E+03 0.995E+02 -.341E+02 0.262E+03 -.120E+03 0.998E+01 -.354E+02 0.201E+02 -.241E-03 -.169E-02 0.247E-03 -.242E+02 -.226E+03 -.995E+02 0.341E+02 0.262E+03 0.120E+03 -.998E+01 -.354E+02 -.201E+02 0.241E-03 -.169E-02 -.247E-03 -.242E+02 0.226E+03 -.995E+02 0.341E+02 -.262E+03 0.120E+03 -.998E+01 0.354E+02 -.201E+02 0.241E-03 0.169E-02 -.247E-03 0.242E+02 0.226E+03 0.995E+02 -.341E+02 -.262E+03 -.120E+03 0.998E+01 0.354E+02 0.201E+02 -.241E-03 0.169E-02 0.247E-03 0.960E+01 0.233E+03 0.113E+03 -.183E+02 -.269E+03 -.135E+03 0.876E+01 0.360E+02 0.222E+02 -.979E-03 -.703E-03 0.312E-02 -.960E+01 0.233E+03 -.113E+03 0.183E+02 -.269E+03 0.135E+03 -.876E+01 0.360E+02 -.222E+02 0.979E-03 -.703E-03 -.312E-02 -.960E+01 -.233E+03 -.113E+03 0.183E+02 0.269E+03 0.135E+03 -.876E+01 -.360E+02 -.222E+02 0.979E-03 0.703E-03 -.312E-02 0.960E+01 -.233E+03 0.113E+03 -.183E+02 0.269E+03 -.135E+03 0.876E+01 -.360E+02 0.222E+02 -.979E-03 0.703E-03 0.312E-02 0.352E+02 0.125E+02 -.235E+03 -.492E+02 -.143E+02 0.277E+03 0.141E+02 0.180E+01 -.412E+02 -.338E-03 -.150E-02 -.715E-03 -.352E+02 0.125E+02 0.235E+03 0.492E+02 -.143E+02 -.277E+03 -.141E+02 0.180E+01 0.412E+02 0.338E-03 -.150E-02 0.715E-03 -.352E+02 -.125E+02 0.235E+03 0.492E+02 0.143E+02 -.277E+03 -.141E+02 -.180E+01 0.412E+02 0.338E-03 0.150E-02 0.715E-03 0.352E+02 -.125E+02 -.235E+03 -.492E+02 0.143E+02 0.277E+03 0.141E+02 -.180E+01 -.412E+02 -.338E-03 0.150E-02 -.715E-03 -.121E+02 -.204E+03 0.996E+02 0.370E+01 0.238E+03 -.116E+03 0.841E+01 -.340E+02 0.164E+02 -.743E-03 -.186E-02 0.142E-02 0.121E+02 -.204E+03 -.996E+02 -.370E+01 0.238E+03 0.116E+03 -.841E+01 -.340E+02 -.164E+02 0.743E-03 -.186E-02 -.142E-02 0.121E+02 0.204E+03 -.996E+02 -.370E+01 -.238E+03 0.116E+03 -.841E+01 0.340E+02 -.164E+02 0.743E-03 0.186E-02 -.142E-02 -.121E+02 0.204E+03 0.996E+02 0.370E+01 -.238E+03 -.116E+03 0.841E+01 0.340E+02 0.164E+02 -.743E-03 0.186E-02 0.142E-02 0.797E+01 0.195E+03 0.104E+03 -.183E+02 -.227E+03 -.121E+03 0.104E+02 0.323E+02 0.165E+02 0.750E-03 0.372E-02 -.546E-03 -.797E+01 0.195E+03 -.104E+03 0.183E+02 -.227E+03 0.121E+03 -.104E+02 0.323E+02 -.165E+02 -.750E-03 0.372E-02 0.547E-03 -.797E+01 -.195E+03 -.104E+03 0.183E+02 0.227E+03 0.121E+03 -.104E+02 -.323E+02 -.165E+02 -.750E-03 -.372E-02 0.546E-03 0.797E+01 -.195E+03 0.104E+03 -.183E+02 0.227E+03 -.121E+03 0.104E+02 -.323E+02 0.165E+02 0.750E-03 -.372E-02 -.547E-03 0.259E+02 -.122E+02 -.223E+03 -.383E+02 0.138E+02 0.261E+03 0.125E+02 -.156E+01 -.388E+02 0.337E-03 -.126E-03 -.137E-02 -.259E+02 -.122E+02 0.223E+03 0.383E+02 0.138E+02 -.261E+03 -.125E+02 -.156E+01 0.388E+02 -.337E-03 -.126E-03 0.137E-02 -.259E+02 0.122E+02 0.223E+03 0.383E+02 -.138E+02 -.261E+03 -.125E+02 0.156E+01 0.388E+02 -.337E-03 0.126E-03 0.137E-02 0.259E+02 0.122E+02 -.223E+03 -.383E+02 -.138E+02 0.261E+03 0.125E+02 0.156E+01 -.388E+02 0.337E-03 0.126E-03 -.137E-02 -.247E+03 -.472E+02 -.115E+02 0.288E+03 0.536E+02 0.154E+02 -.404E+02 -.637E+01 -.383E+01 0.416E-02 -.140E-02 0.115E-02 0.247E+03 -.472E+02 0.115E+02 -.288E+03 0.536E+02 -.154E+02 0.404E+02 -.637E+01 0.383E+01 -.416E-02 -.140E-02 -.115E-02 0.247E+03 0.472E+02 0.115E+02 -.288E+03 -.536E+02 -.154E+02 0.404E+02 0.637E+01 0.383E+01 -.416E-02 0.140E-02 -.115E-02 -.247E+03 0.472E+02 -.115E+02 0.288E+03 -.536E+02 0.154E+02 -.404E+02 0.637E+01 -.383E+01 0.416E-02 0.140E-02 0.115E-02 -.278E+03 0.168E+02 -.156E+01 0.325E+03 -.184E+02 0.260E+01 -.469E+02 0.158E+01 -.107E+01 0.927E-03 0.262E-03 0.538E-03 0.278E+03 0.168E+02 0.156E+01 -.325E+03 -.184E+02 -.260E+01 0.469E+02 0.158E+01 0.107E+01 -.927E-03 0.262E-03 -.538E-03 0.278E+03 -.168E+02 0.156E+01 -.325E+03 0.184E+02 -.260E+01 0.469E+02 -.158E+01 0.107E+01 -.927E-03 -.262E-03 -.538E-03 -.278E+03 -.168E+02 -.156E+01 0.325E+03 0.184E+02 0.260E+01 -.469E+02 -.158E+01 -.107E+01 0.927E-03 -.262E-03 0.538E-03 -.111E+02 -.843E-06 -.122E+03 -.315E+01 0.245E-05 0.892E+02 0.142E+02 0.658E-10 0.325E+02 -.227E-02 0.106E-06 0.489E-02 0.111E+02 0.843E-06 0.122E+03 0.315E+01 -.245E-05 -.892E+02 -.142E+02 -.658E-10 -.325E+02 0.227E-02 -.106E-06 -.489E-02 0.961E+00 0.193E-05 -.110E+03 -.529E+01 -.208E-05 0.776E+02 0.432E+01 0.665E-10 0.328E+02 0.302E-03 0.179E-07 -.630E-03 -.961E+00 -.193E-05 0.110E+03 0.529E+01 0.208E-05 -.776E+02 -.432E+01 -.665E-10 -.328E+02 -.302E-03 -.179E-07 0.630E-03 0.260E+02 0.532E+02 -.986E+00 -.311E+02 -.212E+02 -.921E+01 0.502E+01 -.320E+02 0.102E+02 -.737E-03 0.622E-03 -.241E-02 -.260E+02 0.532E+02 0.986E+00 0.311E+02 -.212E+02 0.921E+01 -.502E+01 -.320E+02 -.102E+02 0.737E-03 0.622E-03 0.241E-02 -.260E+02 -.532E+02 0.986E+00 0.311E+02 0.212E+02 0.921E+01 -.502E+01 0.320E+02 -.102E+02 0.737E-03 -.622E-03 0.241E-02 0.260E+02 -.532E+02 -.986E+00 -.311E+02 0.212E+02 -.921E+01 0.502E+01 0.320E+02 0.102E+02 -.737E-03 -.622E-03 -.241E-02 0.189E+02 -.106E+03 0.157E+03 -.537E+02 0.998E+02 -.175E+03 0.348E+02 0.667E+01 0.188E+02 -.755E-03 -.952E-03 -.123E-02 -.189E+02 -.106E+03 -.157E+03 0.537E+02 0.998E+02 0.175E+03 -.348E+02 0.667E+01 -.188E+02 0.755E-03 -.952E-03 0.123E-02 -.189E+02 0.106E+03 -.157E+03 0.537E+02 -.998E+02 0.175E+03 -.348E+02 -.667E+01 -.188E+02 0.755E-03 0.952E-03 0.123E-02 0.189E+02 0.106E+03 0.157E+03 -.537E+02 -.998E+02 -.175E+03 0.348E+02 -.667E+01 0.188E+02 -.755E-03 0.952E-03 -.123E-02 0.222E+02 0.105E+03 0.112E+03 -.593E+02 -.923E+02 -.114E+03 0.370E+02 -.124E+02 0.284E+01 0.101E-02 -.363E-03 -.399E-02 -.222E+02 0.105E+03 -.112E+03 0.593E+02 -.923E+02 0.114E+03 -.370E+02 -.124E+02 -.284E+01 -.101E-02 -.363E-03 0.399E-02 -.222E+02 -.105E+03 -.112E+03 0.593E+02 0.923E+02 0.114E+03 -.370E+02 0.124E+02 -.284E+01 -.101E-02 0.363E-03 0.399E-02 0.222E+02 -.105E+03 0.112E+03 -.593E+02 0.923E+02 -.114E+03 0.370E+02 0.124E+02 0.284E+01 0.101E-02 0.363E-03 -.399E-02 -.170E+02 0.344E+02 -.290E+02 0.382E+02 -.122E+02 0.420E+02 -.211E+02 -.222E+02 -.130E+02 0.143E-02 -.746E-03 0.282E-02 0.170E+02 0.344E+02 0.290E+02 -.382E+02 -.122E+02 -.420E+02 0.211E+02 -.222E+02 0.130E+02 -.143E-02 -.746E-03 -.282E-02 0.170E+02 -.344E+02 0.290E+02 -.382E+02 0.122E+02 -.420E+02 0.211E+02 0.222E+02 0.130E+02 -.143E-02 0.746E-03 -.282E-02 -.170E+02 -.344E+02 -.290E+02 0.382E+02 0.122E+02 0.420E+02 -.211E+02 0.222E+02 -.130E+02 0.143E-02 0.746E-03 0.282E-02 0.336E+02 0.297E-05 -.523E+02 -.619E+02 0.367E-07 0.294E+02 0.282E+02 0.464E-10 0.229E+02 0.178E-02 0.244E-07 -.120E-02 -.336E+02 -.297E-05 0.523E+02 0.619E+02 -.367E-07 -.294E+02 -.282E+02 -.464E-10 -.229E+02 -.178E-02 -.243E-07 0.120E-02 -.734E+02 0.157E-05 -.366E+02 0.814E+02 0.544E-06 0.381E+02 -.790E+01 -.285E-11 -.140E+01 0.140E-03 0.102E-07 0.702E-03 0.734E+02 -.157E-05 0.366E+02 -.814E+02 -.544E-06 -.381E+02 0.790E+01 0.285E-11 0.140E+01 -.140E-03 -.102E-07 -.702E-03 0.309E+02 -.213E-06 -.939E+02 -.349E+02 0.411E-06 0.101E+03 0.397E+01 -.152E-10 -.749E+01 -.134E-05 0.896E-08 0.654E-03 -.309E+02 0.213E-06 0.939E+02 0.349E+02 -.411E-06 -.101E+03 -.397E+01 0.152E-10 0.749E+01 0.134E-05 -.896E-08 -.654E-03 -.533E+02 -.109E-05 -.389E+02 0.601E+02 -.183E-06 0.417E+02 -.679E+01 -.565E-11 -.278E+01 0.652E-04 0.408E-08 -.112E-03 0.533E+02 0.109E-05 0.389E+02 -.601E+02 0.183E-06 -.417E+02 0.679E+01 0.565E-11 0.278E+01 -.652E-04 -.408E-08 0.112E-03 0.481E+02 -.845E-07 -.900E+02 -.532E+02 0.631E-07 0.967E+02 0.518E+01 -.135E-10 -.668E+01 0.138E-03 0.844E-09 -.700E-04 -.481E+02 0.845E-07 0.900E+02 0.532E+02 -.631E-07 -.967E+02 -.518E+01 0.135E-10 0.668E+01 -.138E-03 -.845E-09 0.700E-04 -.362E+02 0.273E+02 -.489E+02 0.406E+02 -.292E+02 0.541E+02 -.441E+01 0.191E+01 -.517E+01 -.294E-03 0.209E-03 -.494E-03 0.362E+02 0.273E+02 0.489E+02 -.406E+02 -.292E+02 -.541E+02 0.441E+01 0.191E+01 0.517E+01 0.294E-03 0.209E-03 0.494E-03 0.362E+02 -.273E+02 0.489E+02 -.406E+02 0.292E+02 -.541E+02 0.441E+01 -.191E+01 0.517E+01 0.294E-03 -.209E-03 0.494E-03 -.362E+02 -.273E+02 -.489E+02 0.406E+02 0.292E+02 0.541E+02 -.441E+01 -.191E+01 -.517E+01 -.294E-03 -.209E-03 -.494E-03 0.413E+02 0.656E+02 0.189E+02 -.455E+02 -.718E+02 -.207E+02 0.417E+01 0.615E+01 0.181E+01 -.223E-03 -.189E-05 -.373E-03 -.413E+02 0.656E+02 -.189E+02 0.455E+02 -.718E+02 0.207E+02 -.417E+01 0.615E+01 -.181E+01 0.223E-03 -.189E-05 0.373E-03 -.413E+02 -.656E+02 -.189E+02 0.455E+02 0.718E+02 0.207E+02 -.417E+01 -.615E+01 -.181E+01 0.223E-03 0.189E-05 0.373E-03 0.413E+02 -.656E+02 0.189E+02 -.455E+02 0.718E+02 -.207E+02 0.417E+01 -.615E+01 0.181E+01 -.223E-03 0.189E-05 -.373E-03 -.628E+02 -.188E+02 0.461E+02 0.698E+02 0.186E+02 -.496E+02 -.699E+01 0.289E+00 0.349E+01 -.470E-03 -.722E-04 0.126E-03 0.628E+02 -.188E+02 -.461E+02 -.698E+02 0.186E+02 0.496E+02 0.699E+01 0.289E+00 -.349E+01 0.470E-03 -.722E-04 -.126E-03 0.628E+02 0.188E+02 -.461E+02 -.698E+02 -.186E+02 0.496E+02 0.699E+01 -.289E+00 -.349E+01 0.470E-03 0.722E-04 -.126E-03 -.628E+02 0.188E+02 0.461E+02 0.698E+02 -.186E+02 -.496E+02 -.699E+01 -.289E+00 0.349E+01 -.470E-03 0.722E-04 0.126E-03 -.181E+02 -.453E+02 -.241E+02 0.193E+02 0.488E+02 0.310E+02 -.119E+01 -.352E+01 -.692E+01 -.125E-03 -.493E-03 -.400E-03 0.181E+02 -.453E+02 0.241E+02 -.193E+02 0.488E+02 -.310E+02 0.119E+01 -.352E+01 0.692E+01 0.125E-03 -.493E-03 0.400E-03 0.181E+02 0.453E+02 0.241E+02 -.193E+02 -.488E+02 -.310E+02 0.119E+01 0.352E+01 0.692E+01 0.125E-03 0.493E-03 0.400E-03 -.181E+02 0.453E+02 -.241E+02 0.193E+02 -.488E+02 0.310E+02 -.119E+01 0.352E+01 -.692E+01 -.125E-03 0.493E-03 -.400E-03 -.527E+02 0.260E+02 0.652E+02 0.582E+02 -.262E+02 -.715E+02 -.557E+01 0.208E+00 0.629E+01 0.242E-04 -.168E-03 -.374E-03 0.527E+02 0.260E+02 -.652E+02 -.582E+02 -.262E+02 0.715E+02 0.557E+01 0.208E+00 -.629E+01 -.241E-04 -.168E-03 0.374E-03 0.527E+02 -.260E+02 -.652E+02 -.582E+02 0.262E+02 0.715E+02 0.557E+01 -.208E+00 -.629E+01 -.242E-04 0.168E-03 0.374E-03 -.527E+02 -.260E+02 0.652E+02 0.582E+02 0.262E+02 -.715E+02 -.557E+01 -.208E+00 0.629E+01 0.241E-04 0.168E-03 -.374E-03 -.320E+02 0.516E+02 -.238E+02 0.348E+02 -.557E+02 0.300E+02 -.281E+01 0.418E+01 -.626E+01 0.103E-03 0.550E-04 -.495E-03 0.320E+02 0.516E+02 0.238E+02 -.348E+02 -.557E+02 -.300E+02 0.281E+01 0.418E+01 0.626E+01 -.103E-03 0.550E-04 0.495E-03 0.320E+02 -.516E+02 0.238E+02 -.348E+02 0.557E+02 -.300E+02 0.281E+01 -.418E+01 0.626E+01 -.103E-03 -.550E-04 0.495E-03 -.320E+02 -.516E+02 -.238E+02 0.348E+02 0.557E+02 0.300E+02 -.281E+01 -.418E+01 -.626E+01 0.103E-03 -.550E-04 -.495E-03 -.343E+01 0.800E+02 -.289E+01 0.420E+01 -.878E+02 0.227E+01 -.808E+00 0.767E+01 0.605E+00 0.115E-03 0.743E-04 0.421E-03 0.343E+01 0.800E+02 0.289E+01 -.420E+01 -.878E+02 -.227E+01 0.808E+00 0.767E+01 -.605E+00 -.115E-03 0.743E-04 -.421E-03 0.343E+01 -.800E+02 0.289E+01 -.420E+01 0.878E+02 -.227E+01 0.808E+00 -.767E+01 -.605E+00 -.115E-03 -.743E-04 -.421E-03 -.343E+01 -.800E+02 -.289E+01 0.420E+01 0.878E+02 0.227E+01 -.808E+00 -.767E+01 0.605E+00 0.115E-03 -.743E-04 0.421E-03 0.463E+02 -.989E+01 0.211E+02 -.531E+02 0.116E+02 -.249E+02 0.676E+01 -.172E+01 0.382E+01 0.223E-03 -.902E-04 0.348E-03 -.463E+02 -.989E+01 -.211E+02 0.531E+02 0.116E+02 0.249E+02 -.676E+01 -.172E+01 -.382E+01 -.223E-03 -.902E-04 -.348E-03 -.463E+02 0.989E+01 -.211E+02 0.531E+02 -.116E+02 0.249E+02 -.676E+01 0.172E+01 -.382E+01 -.223E-03 0.902E-04 -.348E-03 0.463E+02 0.989E+01 0.211E+02 -.531E+02 -.116E+02 -.249E+02 0.676E+01 0.172E+01 0.382E+01 0.223E-03 0.902E-04 0.348E-03 -.593E+02 0.133E-05 0.158E+02 0.664E+02 0.175E-06 -.183E+02 -.707E+01 0.500E-11 0.247E+01 0.233E-03 0.311E-08 -.266E-03 0.593E+02 -.133E-05 -.158E+02 -.664E+02 -.175E-06 0.183E+02 0.707E+01 -.500E-11 -.247E+01 -.233E-03 -.311E-08 0.266E-03 0.134E+02 -.508E-07 -.801E+02 -.138E+02 -.121E-07 0.883E+02 0.430E+00 -.165E-10 -.814E+01 0.994E-04 0.817E-08 0.161E-03 -.134E+02 0.508E-07 0.801E+02 0.138E+02 0.121E-07 -.883E+02 -.430E+00 0.165E-10 0.814E+01 -.994E-04 -.817E-08 -.161E-03 ----------------------------------------------------------------------------------------------- -.149E-09 -.450E-10 -.217E-11 0.313E-12 -.263E-13 -.199E-12 0.204E-13 0.577E-14 0.533E-14 0.159E-10 -.786E-11 0.689E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41915 0.00000 3.86376 0.007669 -0.000000 -0.004456 5.54101 0.00000 5.48040 -0.007669 0.000000 0.004456 2.93882 0.00000 8.87153 0.001755 0.000000 0.007288 16.02134 0.00000 0.47263 -0.001755 -0.000000 -0.007288 22.98916 4.93675 7.79111 0.001885 0.004588 -0.000895 15.85093 4.93675 1.34240 -0.001885 0.004588 0.000895 5.91096 3.09229 1.44772 -0.001885 -0.004588 0.000895 13.04919 3.09229 7.89643 0.001885 -0.004588 -0.000895 9.48008 0.00000 4.67208 0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.51009 4.01452 4.72474 0.000000 0.000000 -0.000000 14.45006 4.01452 4.61942 0.000000 0.000000 -0.000000 19.68598 4.01709 2.14469 -0.000787 0.002714 -0.007043 19.15411 4.01709 6.98883 0.000787 0.002714 0.007043 9.21414 4.01195 7.09415 0.000787 -0.002714 0.007043 9.74601 4.01195 2.25001 -0.000787 -0.002714 -0.007043 21.31488 5.28024 4.71815 0.009343 -0.001688 -0.003840 17.52521 5.28024 4.41537 -0.009343 -0.001688 0.003840 7.58524 2.74880 4.52069 -0.009343 0.001688 0.003840 11.37491 2.74880 4.82347 0.009343 0.001688 -0.003840 17.03134 2.74757 9.24770 0.005543 0.012738 -0.005204 21.80874 2.74757 -0.11419 -0.005543 0.012738 0.005204 11.86878 5.28146 -0.00887 -0.005543 -0.012738 0.005204 7.09138 5.28146 9.35302 0.005543 -0.012738 -0.005204 3.88931 0.00000 2.56425 -0.001401 0.000000 0.005509 15.07084 0.00000 6.77991 0.001401 -0.000000 -0.005509 2.26213 0.00000 5.79622 -0.006400 0.000000 0.001082 16.69803 0.00000 3.54793 0.006400 -0.000000 -0.001082 23.39315 6.24105 1.02411 0.008064 -0.003601 0.000417 15.44694 6.24105 8.10941 -0.008064 -0.003601 -0.000417 5.50697 1.78798 8.21473 -0.008064 0.003601 -0.000417 13.45318 1.78798 1.12943 0.008064 0.003601 0.000417 20.42511 3.86063 8.57165 -0.015432 0.000743 -0.003837 18.41498 3.86063 0.56187 0.015432 0.000743 0.003837 8.47501 4.16841 0.66719 0.015432 -0.000743 0.003837 10.48514 4.16841 8.67697 -0.015432 -0.000743 -0.003837 20.90532 4.17009 3.82926 -0.011382 0.001629 0.009374 17.93476 4.17009 5.30425 0.011382 0.001629 -0.009374 7.99480 3.85894 5.40957 0.011382 -0.001629 -0.009374 10.96536 3.85894 3.93458 -0.011382 -0.001629 0.009374 20.73901 5.09713 6.06471 -0.017666 -0.001749 -0.012866 18.10108 5.09713 3.06881 0.017666 -0.001749 0.012866 8.16111 2.93190 3.17413 0.017666 0.001749 0.012866 10.79904 2.93190 6.17003 -0.017666 0.001749 -0.012866 20.86955 6.59224 4.12746 -0.006787 0.006194 -0.000897 17.97054 6.59224 5.00606 0.006787 0.006194 0.000897 8.03057 1.43680 5.11138 0.006787 -0.006194 0.000897 10.92958 1.43680 4.23278 -0.006787 -0.006194 -0.000897 20.37309 1.44764 8.86594 -0.006296 0.003393 0.005524 18.46700 1.44764 0.26758 0.006296 0.003393 -0.005524 8.52703 6.58140 0.37290 0.006296 -0.003393 -0.005524 10.43312 6.58140 8.97126 -0.006296 -0.003393 0.005524 21.27446 2.94917 1.26550 -0.013932 0.000199 -0.012703 17.56562 2.94917 7.86802 0.013932 0.000199 0.012703 7.62566 5.07987 7.97334 0.013932 -0.000199 0.012703 11.33450 5.07987 1.37082 -0.013932 -0.000199 -0.012703 22.80175 5.35162 4.81676 0.020349 0.000252 -0.000029 16.03833 5.35162 4.31676 -0.020349 0.000252 0.000029 6.09837 2.67741 4.42208 -0.020349 -0.000252 0.000029 12.86179 2.67741 4.92207 0.020349 -0.000252 -0.000029 3.39839 2.69423 0.11600 0.041030 -0.007139 -0.003110 15.56177 2.69423 9.22815 -0.041030 -0.007139 0.003110 25.50173 5.33480 9.12283 -0.041030 0.007139 0.003110 13.33835 5.33480 0.01068 0.041030 0.007139 -0.003110 0.72480 0.00000 1.95027 -0.027538 -0.000000 -0.014498 18.23536 0.00000 7.39388 0.027538 0.000000 0.014498 10.00651 0.00000 6.63334 -0.007177 -0.000000 -0.004194 8.95365 0.00000 2.71082 0.007177 0.000000 0.004194 3.65058 2.74943 6.12170 -0.005809 -0.009517 -0.003446 15.30958 2.74943 3.22245 0.005809 -0.009517 0.003446 25.24954 5.27960 3.11713 0.005809 0.009517 0.003446 13.59054 5.27960 6.01638 -0.005809 0.009517 -0.003446 20.40555 5.84216 1.49171 0.006774 -0.009083 -0.007338 18.43454 5.84216 7.64180 -0.006774 -0.009083 0.007338 8.49457 2.18687 7.74712 -0.006774 0.009083 0.007338 10.46558 2.18687 1.59703 0.006774 0.009083 -0.007338 19.82186 2.21176 6.19225 -0.007870 0.001361 0.008062 19.01822 2.21176 2.94127 0.007870 0.001361 -0.008062 9.07826 5.81728 3.04659 0.007870 -0.001361 -0.008062 9.88190 5.81728 6.29757 -0.007870 -0.001361 0.008062 3.60234 2.99481 3.19387 -0.000901 0.016002 0.002967 15.35781 2.99481 6.15028 0.000901 0.016002 -0.002967 25.29778 5.03422 6.04496 0.000901 -0.016002 -0.002967 13.54231 5.03422 3.08855 -0.000901 -0.016002 0.002967 12.28894 0.00000 7.89475 -0.005684 -0.000000 -0.005771 6.67121 0.00000 1.44940 0.005684 0.000000 0.005771 1.68969 0.00000 2.13817 0.019114 0.000000 0.003338 17.27047 0.00000 7.20598 -0.019114 -0.000000 -0.003338 0.28033 0.00000 2.81425 0.005750 -0.000000 -0.002568 18.67982 0.00000 6.52990 -0.005750 0.000000 0.002568 10.92556 0.00000 7.02676 0.002846 -0.000000 -0.002400 8.03459 0.00000 2.31740 -0.002846 0.000000 0.002400 9.41509 0.00000 7.40414 -0.000097 0.000000 0.000125 9.54507 0.00000 1.94001 0.000097 -0.000000 -0.000125 4.27371 2.45493 6.85414 0.006005 -0.006747 0.006025 14.68645 2.45493 2.49001 -0.006005 -0.006747 -0.006025 24.62641 5.57411 2.38469 -0.006005 0.006747 -0.006025 14.21367 5.57411 6.74882 0.006005 0.006747 0.006025 3.12266 1.94028 5.89584 0.001046 0.002329 -0.004755 15.83750 1.94028 3.44832 -0.001046 0.002329 0.004755 25.77746 6.08875 3.34300 -0.001046 -0.002329 0.004755 13.06262 6.08875 5.79052 0.001046 -0.002329 -0.004755 21.30103 5.80830 1.07213 -0.000489 0.000934 -0.011470 17.53905 5.80830 8.06138 0.000489 0.000934 0.011470 7.59909 2.22073 8.16670 0.000489 -0.000934 0.011470 11.36107 2.22073 1.17745 -0.000489 -0.000934 -0.011470 20.57784 6.28146 2.36033 -0.004331 0.015547 -0.003070 18.26225 6.28146 6.77318 0.004331 0.015547 0.003070 8.32228 1.74757 6.87850 0.004331 -0.015547 0.003070 10.63787 1.74757 2.46565 -0.004331 -0.015547 -0.003070 20.48496 2.18283 5.47873 0.005964 0.009962 -0.024477 18.35513 2.18283 3.65478 -0.005964 0.009962 0.024477 8.41516 5.84620 3.76010 -0.005964 -0.009962 0.024477 10.54499 5.84620 5.58405 0.005964 -0.009962 -0.024477 20.18976 1.69794 6.94816 0.021143 -0.002907 0.006973 18.65033 1.69794 2.18536 -0.021143 -0.002907 -0.006973 8.71036 6.33109 2.29068 -0.021143 0.002907 -0.006973 10.24979 6.33109 7.05348 0.021143 0.002907 0.006973 3.69707 2.01365 3.11052 -0.007256 -0.012880 0.002191 15.26309 2.01365 6.23363 0.007256 -0.012880 -0.002191 25.20305 6.01538 6.12831 0.007256 0.012880 -0.002191 13.63703 6.01538 3.00520 -0.007256 0.012880 0.002191 22.64058 3.19619 2.50724 0.011982 0.004758 0.003423 16.19951 3.19619 6.62628 -0.011982 0.004758 -0.003423 6.25954 4.83285 6.73159 -0.011982 -0.004758 -0.003423 12.70061 4.83285 2.61256 0.011982 -0.004758 0.003423 13.23548 0.00000 7.59550 0.002304 -0.000000 -0.002696 5.72468 0.00000 1.74866 -0.002304 0.000000 0.002696 12.26502 0.00000 8.87530 0.000095 0.000000 0.003155 6.69514 0.00000 0.46886 -0.000095 -0.000000 -0.003155 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7429626976 eV energy without entropy= -689.7429626976 energy(sigma->0) = -689.74296270 d Force = 0.6885977E-03[ 0.532E-03, 0.845E-03] d Energy = 0.6687240E-03 0.199E-04 d Force = 0.2303923E+00[ 0.229E+00, 0.232E+00] d Ewald = 0.2278715E+00 0.252E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000669 1 .order -0.000644 -0.000796 -0.000491 (g-gl).g = 0.356E-02 g.g = 0.358E-02 gl.gl = 0.306E-02 g(Force) = 0.330E-02 g(Stress)= 0.283E-03 ortho = 0.348E-04 gamma = 1.16470 trial = 0.21988 opt step = 0.57344 (harmonic = 0.57344) maximal distance =0.00448309 next E = -689.743332 (d E = -0.00104) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7348903E-03 (-0.3284286E-01) number of electron 560.0000021 magnetization augmentation part 35.0932828 magnetization free energy = -0.677365420991E+03 energy without entropy= -0.677365420991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.6271402E-03 (-0.7864454E-03) number of electron 560.0000021 magnetization augmentation part 35.0929006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0210 1.0210 free energy = -0.677366048131E+03 energy without entropy= -0.677366048131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7920786E-04 (-0.1650686E-04) number of electron 560.0000021 magnetization augmentation part 35.0929199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5126 1.0335 1.9917 free energy = -0.677365968923E+03 energy without entropy= -0.677365968923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2306362E-04 (-0.1242868E-04) number of electron 560.0000021 magnetization augmentation part 35.0930290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4050 2.2178 0.9985 0.9985 free energy = -0.677365945860E+03 energy without entropy= -0.677365945860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1956796E-06 (-0.1822945E-05) number of electron 560.0000021 magnetization augmentation part 35.0930290 magnetization free energy = -0.677365945664E+03 energy without entropy= -0.677365945664E+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 -35.4900 2 -35.4900 3 -35.1088 4 -35.1088 5 -35.0338 6 -35.0338 7 -35.0338 8 -35.0338 9 -39.1190 10 -39.1593 11 -39.0393 12 -39.0393 13 -39.0323 14 -39.0323 15 -39.0323 16 -39.0323 17 -95.1356 18 -95.1356 19 -95.1356 20 -95.1356 21 -94.8382 22 -94.8382 23 -94.8382 24 -94.8382 25 -93.8671 26 -93.8671 27 -93.3263 28 -93.3263 29 -93.2280 30 -93.2280 31 -93.2280 32 -93.2280 33 -74.4042 34 -74.4042 35 -74.4042 36 -74.4042 37 -74.6359 38 -74.6359 39 -74.6359 40 -74.6359 41 -74.6204 42 -74.6204 43 -74.6204 44 -74.6204 45 -74.8153 46 -74.8153 47 -74.8153 48 -74.8153 49 -74.5706 50 -74.5706 51 -74.5706 52 -74.5706 53 -74.5044 54 -74.5044 55 -74.5044 56 -74.5044 57 -74.7050 58 -74.7050 59 -74.7050 60 -74.7050 61 -74.1630 62 -74.1630 63 -74.1630 64 -74.1630 65 -75.2019 66 -75.2019 67 -74.8710 68 -74.8710 69 -75.0976 70 -75.0976 71 -75.0976 72 -75.0976 73 -74.8312 74 -74.8312 75 -74.8312 76 -74.8312 77 -75.3562 78 -75.3562 79 -75.3562 80 -75.3562 81 -75.1090 82 -75.1090 83 -75.1090 84 -75.1090 85 -75.0595 86 -75.0595 87 -38.7204 88 -38.7204 89 -39.1255 90 -39.1255 91 -38.0200 92 -38.0200 93 -38.9470 94 -38.9470 95 -38.2507 96 -38.2507 97 -38.2507 98 -38.2507 99 -38.5666 100 -38.5666 101 -38.5666 102 -38.5666 103 -38.2209 104 -38.2209 105 -38.2209 106 -38.2209 107 -38.4765 108 -38.4765 109 -38.4765 110 -38.4765 111 -39.1073 112 -39.1073 113 -39.1073 114 -39.1073 115 -38.8318 116 -38.8318 117 -38.8318 118 -38.8318 119 -38.6007 120 -38.6007 121 -38.6007 122 -38.6007 123 -38.4521 124 -38.4521 125 -38.4521 126 -38.4521 127 -38.5666 128 -38.5666 129 -38.7357 130 -38.7357 E-fermi : -0.2358 XC(G=0): -8.5451 alpha+bet : -7.7328 Fermi energy: -0.2358477811 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2073 2.00000 2 -28.2073 2.00000 3 -27.8444 2.00000 4 -27.8443 2.00000 5 -27.7642 2.00000 6 -27.7642 2.00000 7 -27.7579 2.00000 8 -27.7579 2.00000 9 -23.5634 2.00000 10 -23.5546 2.00000 11 -23.4973 2.00000 12 -23.4945 2.00000 13 -23.2505 2.00000 14 -23.2448 2.00000 15 -23.1901 2.00000 16 -23.1856 2.00000 17 -20.1202 2.00000 18 -20.0893 2.00000 19 -20.0674 2.00000 20 -20.0356 2.00000 21 -19.9236 2.00000 22 -19.9019 2.00000 23 -19.8867 2.00000 24 -19.8844 2.00000 25 -19.8533 2.00000 26 -19.8315 2.00000 27 -19.7863 2.00000 28 -19.7843 2.00000 29 -19.7119 2.00000 30 -19.7085 2.00000 31 -19.6761 2.00000 32 -19.6683 2.00000 33 -19.6606 2.00000 34 -19.6514 2.00000 35 -19.6405 2.00000 36 -19.6286 2.00000 37 -19.4138 2.00000 38 -19.3750 2.00000 39 -19.3682 2.00000 40 -19.3569 2.00000 41 -19.3242 2.00000 42 -19.3241 2.00000 43 -19.3013 2.00000 44 -19.2976 2.00000 45 -19.2871 2.00000 46 -19.2805 2.00000 47 -19.2258 2.00000 48 -19.2177 2.00000 49 -19.1933 2.00000 50 -19.1544 2.00000 51 -19.0956 2.00000 52 -19.0749 2.00000 53 -19.0697 2.00000 54 -19.0565 2.00000 55 -19.0111 2.00000 56 -19.0093 2.00000 57 -19.0084 2.00000 58 -18.9910 2.00000 59 -18.9523 2.00000 60 -18.9319 2.00000 61 -18.8950 2.00000 62 -18.8712 2.00000 63 -13.5263 2.00000 64 -13.5250 2.00000 65 -12.9831 2.00000 66 -12.9779 2.00000 67 -12.9101 2.00000 68 -12.9078 2.00000 69 -12.8462 2.00000 70 -12.8434 2.00000 71 -11.7089 2.00000 72 -11.7086 2.00000 73 -11.7086 2.00000 74 -11.7071 2.00000 75 -11.6818 2.00000 76 -11.6816 2.00000 77 -11.3800 2.00000 78 -11.3743 2.00000 79 -11.3527 2.00000 80 -11.3521 2.00000 81 -11.3463 2.00000 82 -11.3449 2.00000 83 -11.3324 2.00000 84 -11.3314 2.00000 85 -11.3063 2.00000 86 -11.3045 2.00000 87 -11.2794 2.00000 88 -11.2752 2.00000 89 -11.2528 2.00000 90 -11.2500 2.00000 91 -11.2495 2.00000 92 -11.2475 2.00000 93 -11.2384 2.00000 94 -11.2361 2.00000 95 -9.6006 2.00000 96 -9.4319 2.00000 97 -9.3940 2.00000 98 -9.2285 2.00000 99 -9.2262 2.00000 100 -8.9892 2.00000 101 -8.9797 2.00000 102 -8.8298 2.00000 103 -8.1631 2.00000 104 -8.0232 2.00000 105 -7.9620 2.00000 106 -7.8695 2.00000 107 -7.8520 2.00000 108 -7.8207 2.00000 109 -7.7771 2.00000 110 -7.7496 2.00000 111 -7.7437 2.00000 112 -7.6575 2.00000 113 -7.6347 2.00000 114 -7.6039 2.00000 115 -7.6025 2.00000 116 -7.5814 2.00000 117 -7.5370 2.00000 118 -7.4986 2.00000 119 -7.4676 2.00000 120 -7.4550 2.00000 121 -7.3892 2.00000 122 -7.3176 2.00000 123 -7.3026 2.00000 124 -7.2001 2.00000 125 -7.1324 2.00000 126 -7.1125 2.00000 127 -7.0953 2.00000 128 -7.0079 2.00000 129 -6.9175 2.00000 130 -6.8713 2.00000 131 -6.7787 2.00000 132 -6.7725 2.00000 133 -6.7462 2.00000 134 -6.7210 2.00000 135 -6.6769 2.00000 136 -6.6411 2.00000 137 -6.5150 2.00000 138 -6.5119 2.00000 139 -6.5110 2.00000 140 -6.3885 2.00000 141 -6.3654 2.00000 142 -6.3606 2.00000 143 -6.2413 2.00000 144 -6.2327 2.00000 145 -6.0804 2.00000 146 -6.0767 2.00000 147 -5.8886 2.00000 148 -5.8482 2.00000 149 -5.4985 2.00000 150 -5.4645 2.00000 151 -5.3197 2.00000 152 -5.2999 2.00000 153 -5.0962 2.00000 154 -5.0318 2.00000 155 -5.0268 2.00000 156 -4.9872 2.00000 157 -4.9650 2.00000 158 -4.8167 2.00000 159 -4.7329 2.00000 160 -4.7154 2.00000 161 -4.7097 2.00000 162 -4.6122 2.00000 163 -4.5823 2.00000 164 -4.5518 2.00000 165 -4.4797 2.00000 166 -4.4497 2.00000 167 -4.2931 2.00000 168 -4.2802 2.00000 169 -3.9387 2.00000 170 -3.8524 2.00000 171 -3.8309 2.00000 172 -3.7974 2.00000 173 -3.7596 2.00000 174 -3.7321 2.00000 175 -3.6561 2.00000 176 -3.6165 2.00000 177 -3.6142 2.00000 178 -3.5787 2.00000 179 -3.5412 2.00000 180 -3.4918 2.00000 181 -3.4032 2.00000 182 -3.3882 2.00000 183 -3.3826 2.00000 184 -3.3767 2.00000 185 -3.3355 2.00000 186 -3.3186 2.00000 187 -3.2966 2.00000 188 -3.2658 2.00000 189 -3.2594 2.00000 190 -3.2360 2.00000 191 -3.1817 2.00000 192 -3.1314 2.00000 193 -3.1146 2.00000 194 -3.0958 2.00000 195 -3.0516 2.00000 196 -2.9861 2.00000 197 -2.9673 2.00000 198 -2.9610 2.00000 199 -2.9448 2.00000 200 -2.8882 2.00000 201 -2.8729 2.00000 202 -2.8058 2.00000 203 -2.7308 2.00000 204 -2.7273 2.00000 205 -2.7152 2.00000 206 -2.6800 2.00000 207 -2.6685 2.00000 208 -2.6534 2.00000 209 -2.5373 2.00000 210 -2.5199 2.00000 211 -2.4396 2.00000 212 -2.4055 2.00000 213 -2.4007 2.00000 214 -2.3972 2.00000 215 -2.3508 2.00000 216 -2.3360 2.00000 217 -2.3175 2.00000 218 -2.2462 2.00000 219 -2.2352 2.00000 220 -2.1530 2.00000 221 -2.0803 2.00000 222 -2.0743 2.00000 223 -2.0624 2.00000 224 -1.9290 2.00000 225 -1.9280 2.00000 226 -1.9148 2.00000 227 -1.8993 2.00000 228 -1.8789 2.00000 229 -1.6874 2.00000 230 -1.6840 2.00000 231 -1.6812 2.00000 232 -1.6650 2.00000 233 -1.6280 2.00000 234 -1.6209 2.00000 235 -1.5654 2.00000 236 -1.5278 2.00000 237 -1.4332 2.00000 238 -1.4207 2.00000 239 -1.4102 2.00000 240 -1.3560 2.00000 241 -1.3246 2.00000 242 -1.3154 2.00000 243 -1.3110 2.00000 244 -1.3046 2.00000 245 -1.2688 2.00000 246 -1.2214 2.00000 247 -1.2212 2.00000 248 -1.1979 2.00000 249 -1.1970 2.00000 250 -1.1802 2.00000 251 -1.1445 2.00000 252 -1.1076 2.00000 253 -1.0982 2.00000 254 -1.0846 2.00000 255 -1.0747 2.00000 256 -1.0602 2.00000 257 -1.0402 2.00000 258 -1.0285 2.00000 259 -1.0124 2.00000 260 -1.0021 2.00000 261 -0.9929 2.00000 262 -0.9805 2.00000 263 -0.9804 2.00000 264 -0.9795 2.00000 265 -0.9666 2.00000 266 -0.9538 2.00000 267 -0.8952 2.00000 268 -0.8903 2.00000 269 -0.8654 2.00000 270 -0.8462 2.00000 271 -0.8037 2.00000 272 -0.8023 2.00000 273 -0.8008 2.00000 274 -0.7726 2.00000 275 -0.6971 2.00000 276 -0.6914 2.00000 277 -0.6907 2.00000 278 -0.6866 2.00000 279 -0.4932 2.00000 280 -0.4826 2.00000 281 4.4654 0.00000 282 5.5983 0.00000 283 5.7865 0.00000 284 6.0837 0.00000 285 6.1969 0.00000 286 6.3709 0.00000 287 6.4286 0.00000 288 6.5049 0.00000 289 6.6412 0.00000 290 6.7246 0.00000 291 6.8444 0.00000 292 6.9299 0.00000 293 6.9949 0.00000 294 7.0202 0.00000 295 7.1615 0.00000 296 7.1839 0.00000 297 7.1956 0.00000 298 7.2617 0.00000 299 7.4126 0.00000 300 7.4810 0.00000 301 7.4927 0.00000 302 7.4970 0.00000 303 7.5840 0.00000 304 7.5897 0.00000 305 7.6025 0.00000 306 7.6281 0.00000 307 7.6355 0.00000 308 7.7266 0.00000 309 7.7796 0.00000 310 7.7954 0.00000 311 7.8304 0.00000 312 7.8333 0.00000 313 7.8521 0.00000 314 7.9426 0.00000 315 7.9429 0.00000 316 7.9477 0.00000 317 8.0022 0.00000 318 8.0057 0.00000 319 8.0324 0.00000 320 8.0733 0.00000 321 8.0830 0.00000 322 8.1239 0.00000 323 8.1561 0.00000 324 8.2287 0.00000 325 8.2707 0.00000 326 8.2723 0.00000 327 8.2745 0.00000 328 8.2933 0.00000 329 8.3703 0.00000 330 8.4159 0.00000 331 8.4586 0.00000 332 8.5009 0.00000 333 8.5040 0.00000 334 8.5257 0.00000 335 8.5268 0.00000 336 8.5842 0.00000 337 8.6062 0.00000 338 8.6134 0.00000 339 8.7182 0.00000 340 8.7356 0.00000 341 8.7388 0.00000 342 8.7552 0.00000 343 8.7742 0.00000 344 8.8075 0.00000 345 8.8289 0.00000 346 8.8687 0.00000 347 8.9079 0.00000 348 8.9494 0.00000 349 8.9631 0.00000 350 9.0414 0.00000 351 9.0481 0.00000 352 9.0544 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2073 2.00000 2 -28.2073 2.00000 3 -27.8444 2.00000 4 -27.8444 2.00000 5 -27.7642 2.00000 6 -27.7642 2.00000 7 -27.7579 2.00000 8 -27.7579 2.00000 9 -23.5626 2.00000 10 -23.5554 2.00000 11 -23.4981 2.00000 12 -23.4937 2.00000 13 -23.2509 2.00000 14 -23.2444 2.00000 15 -23.1897 2.00000 16 -23.1860 2.00000 17 -20.1201 2.00000 18 -20.0888 2.00000 19 -20.0676 2.00000 20 -20.0363 2.00000 21 -19.9214 2.00000 22 -19.9010 2.00000 23 -19.8878 2.00000 24 -19.8854 2.00000 25 -19.8537 2.00000 26 -19.8314 2.00000 27 -19.7864 2.00000 28 -19.7854 2.00000 29 -19.7103 2.00000 30 -19.7099 2.00000 31 -19.6800 2.00000 32 -19.6651 2.00000 33 -19.6588 2.00000 34 -19.6484 2.00000 35 -19.6450 2.00000 36 -19.6277 2.00000 37 -19.4112 2.00000 38 -19.3773 2.00000 39 -19.3684 2.00000 40 -19.3585 2.00000 41 -19.3289 2.00000 42 -19.3197 2.00000 43 -19.3009 2.00000 44 -19.2984 2.00000 45 -19.2869 2.00000 46 -19.2779 2.00000 47 -19.2327 2.00000 48 -19.2137 2.00000 49 -19.1861 2.00000 50 -19.1598 2.00000 51 -19.0948 2.00000 52 -19.0752 2.00000 53 -19.0694 2.00000 54 -19.0572 2.00000 55 -19.0109 2.00000 56 -19.0096 2.00000 57 -19.0086 2.00000 58 -18.9903 2.00000 59 -18.9523 2.00000 60 -18.9318 2.00000 61 -18.8950 2.00000 62 -18.8714 2.00000 63 -13.5257 2.00000 64 -13.5257 2.00000 65 -12.9808 2.00000 66 -12.9803 2.00000 67 -12.9091 2.00000 68 -12.9088 2.00000 69 -12.8448 2.00000 70 -12.8444 2.00000 71 -11.7089 2.00000 72 -11.7086 2.00000 73 -11.7081 2.00000 74 -11.7076 2.00000 75 -11.6817 2.00000 76 -11.6816 2.00000 77 -11.3777 2.00000 78 -11.3775 2.00000 79 -11.3534 2.00000 80 -11.3533 2.00000 81 -11.3429 2.00000 82 -11.3427 2.00000 83 -11.3340 2.00000 84 -11.3334 2.00000 85 -11.3052 2.00000 86 -11.3051 2.00000 87 -11.2772 2.00000 88 -11.2771 2.00000 89 -11.2516 2.00000 90 -11.2511 2.00000 91 -11.2491 2.00000 92 -11.2488 2.00000 93 -11.2371 2.00000 94 -11.2371 2.00000 95 -9.5899 2.00000 96 -9.4594 2.00000 97 -9.3798 2.00000 98 -9.2611 2.00000 99 -9.1670 2.00000 100 -9.0399 2.00000 101 -8.9509 2.00000 102 -8.8336 2.00000 103 -8.1540 2.00000 104 -8.0251 2.00000 105 -7.9884 2.00000 106 -7.8682 2.00000 107 -7.8363 2.00000 108 -7.8182 2.00000 109 -7.7704 2.00000 110 -7.7694 2.00000 111 -7.7035 2.00000 112 -7.6996 2.00000 113 -7.6170 2.00000 114 -7.6024 2.00000 115 -7.5827 2.00000 116 -7.5738 2.00000 117 -7.5315 2.00000 118 -7.5266 2.00000 119 -7.4635 2.00000 120 -7.4545 2.00000 121 -7.3783 2.00000 122 -7.3200 2.00000 123 -7.2795 2.00000 124 -7.2161 2.00000 125 -7.1455 2.00000 126 -7.1259 2.00000 127 -7.0982 2.00000 128 -7.0794 2.00000 129 -6.8593 2.00000 130 -6.8423 2.00000 131 -6.8087 2.00000 132 -6.7731 2.00000 133 -6.7362 2.00000 134 -6.6846 2.00000 135 -6.6773 2.00000 136 -6.6383 2.00000 137 -6.5621 2.00000 138 -6.5177 2.00000 139 -6.4928 2.00000 140 -6.3842 2.00000 141 -6.3738 2.00000 142 -6.3588 2.00000 143 -6.2368 2.00000 144 -6.2347 2.00000 145 -6.0869 2.00000 146 -6.0682 2.00000 147 -5.8806 2.00000 148 -5.8567 2.00000 149 -5.4881 2.00000 150 -5.4715 2.00000 151 -5.3399 2.00000 152 -5.2965 2.00000 153 -5.0710 2.00000 154 -5.0564 2.00000 155 -5.0251 2.00000 156 -4.9754 2.00000 157 -4.9086 2.00000 158 -4.8719 2.00000 159 -4.7360 2.00000 160 -4.7311 2.00000 161 -4.6491 2.00000 162 -4.6317 2.00000 163 -4.5768 2.00000 164 -4.5626 2.00000 165 -4.4784 2.00000 166 -4.4701 2.00000 167 -4.3008 2.00000 168 -4.2763 2.00000 169 -3.9488 2.00000 170 -3.8672 2.00000 171 -3.8099 2.00000 172 -3.7947 2.00000 173 -3.7548 2.00000 174 -3.7292 2.00000 175 -3.6739 2.00000 176 -3.6557 2.00000 177 -3.5792 2.00000 178 -3.5733 2.00000 179 -3.5443 2.00000 180 -3.5117 2.00000 181 -3.3939 2.00000 182 -3.3936 2.00000 183 -3.3693 2.00000 184 -3.3620 2.00000 185 -3.3163 2.00000 186 -3.3153 2.00000 187 -3.2995 2.00000 188 -3.2888 2.00000 189 -3.2506 2.00000 190 -3.2351 2.00000 191 -3.1896 2.00000 192 -3.1158 2.00000 193 -3.1089 2.00000 194 -3.0812 2.00000 195 -3.0555 2.00000 196 -3.0188 2.00000 197 -3.0112 2.00000 198 -2.9617 2.00000 199 -2.9249 2.00000 200 -2.8652 2.00000 201 -2.8393 2.00000 202 -2.8273 2.00000 203 -2.7214 2.00000 204 -2.7211 2.00000 205 -2.7018 2.00000 206 -2.6853 2.00000 207 -2.6738 2.00000 208 -2.6581 2.00000 209 -2.5467 2.00000 210 -2.5132 2.00000 211 -2.4289 2.00000 212 -2.4269 2.00000 213 -2.3797 2.00000 214 -2.3771 2.00000 215 -2.3474 2.00000 216 -2.3357 2.00000 217 -2.3316 2.00000 218 -2.2862 2.00000 219 -2.2363 2.00000 220 -2.1328 2.00000 221 -2.0889 2.00000 222 -2.0695 2.00000 223 -2.0550 2.00000 224 -1.9387 2.00000 225 -1.9332 2.00000 226 -1.9090 2.00000 227 -1.9006 2.00000 228 -1.8880 2.00000 229 -1.6871 2.00000 230 -1.6833 2.00000 231 -1.6676 2.00000 232 -1.6525 2.00000 233 -1.6463 2.00000 234 -1.5977 2.00000 235 -1.5507 2.00000 236 -1.5485 2.00000 237 -1.4431 2.00000 238 -1.4289 2.00000 239 -1.4054 2.00000 240 -1.3468 2.00000 241 -1.3460 2.00000 242 -1.3202 2.00000 243 -1.2955 2.00000 244 -1.2886 2.00000 245 -1.2626 2.00000 246 -1.2371 2.00000 247 -1.2261 2.00000 248 -1.2221 2.00000 249 -1.1884 2.00000 250 -1.1575 2.00000 251 -1.1466 2.00000 252 -1.1163 2.00000 253 -1.1079 2.00000 254 -1.1021 2.00000 255 -1.0680 2.00000 256 -1.0644 2.00000 257 -1.0588 2.00000 258 -1.0199 2.00000 259 -1.0108 2.00000 260 -0.9974 2.00000 261 -0.9943 2.00000 262 -0.9729 2.00000 263 -0.9670 2.00000 264 -0.9629 2.00000 265 -0.9415 2.00000 266 -0.9250 2.00000 267 -0.9166 2.00000 268 -0.8973 2.00000 269 -0.8768 2.00000 270 -0.8558 2.00000 271 -0.8354 2.00000 272 -0.8033 2.00000 273 -0.8022 2.00000 274 -0.7680 2.00000 275 -0.7102 2.00000 276 -0.7037 2.00000 277 -0.6916 2.00000 278 -0.6384 2.00000 279 -0.5021 2.00000 280 -0.4911 2.00000 281 4.8086 0.00000 282 4.9865 0.00000 283 5.8962 0.00000 284 5.9681 0.00000 285 6.2307 0.00000 286 6.4109 0.00000 287 6.4479 0.00000 288 6.5610 0.00000 289 6.6965 0.00000 290 6.8088 0.00000 291 6.9245 0.00000 292 7.0185 0.00000 293 7.0738 0.00000 294 7.0928 0.00000 295 7.1063 0.00000 296 7.2266 0.00000 297 7.2339 0.00000 298 7.3385 0.00000 299 7.3551 0.00000 300 7.3690 0.00000 301 7.4360 0.00000 302 7.4486 0.00000 303 7.5451 0.00000 304 7.6004 0.00000 305 7.6192 0.00000 306 7.6440 0.00000 307 7.6930 0.00000 308 7.7032 0.00000 309 7.7168 0.00000 310 7.7717 0.00000 311 7.7928 0.00000 312 7.8160 0.00000 313 7.8419 0.00000 314 7.8669 0.00000 315 7.8889 0.00000 316 7.9410 0.00000 317 7.9660 0.00000 318 8.0153 0.00000 319 8.0446 0.00000 320 8.0710 0.00000 321 8.1059 0.00000 322 8.1451 0.00000 323 8.1597 0.00000 324 8.2086 0.00000 325 8.2694 0.00000 326 8.2743 0.00000 327 8.3003 0.00000 328 8.3162 0.00000 329 8.3676 0.00000 330 8.3783 0.00000 331 8.3963 0.00000 332 8.4465 0.00000 333 8.4826 0.00000 334 8.5248 0.00000 335 8.5629 0.00000 336 8.6088 0.00000 337 8.6150 0.00000 338 8.6564 0.00000 339 8.6767 0.00000 340 8.7448 0.00000 341 8.7567 0.00000 342 8.7592 0.00000 343 8.7788 0.00000 344 8.8085 0.00000 345 8.8305 0.00000 346 8.8644 0.00000 347 8.9371 0.00000 348 8.9705 0.00000 349 8.9789 0.00000 350 9.0068 0.00000 351 9.0246 0.00000 352 9.0719 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2073 2.00000 2 -28.2073 2.00000 3 -27.8444 2.00000 4 -27.8443 2.00000 5 -27.7642 2.00000 6 -27.7642 2.00000 7 -27.7579 2.00000 8 -27.7579 2.00000 9 -23.5619 2.00000 10 -23.5562 2.00000 11 -23.4989 2.00000 12 -23.4929 2.00000 13 -23.2514 2.00000 14 -23.2440 2.00000 15 -23.1892 2.00000 16 -23.1865 2.00000 17 -20.1204 2.00000 18 -20.0890 2.00000 19 -20.0672 2.00000 20 -20.0359 2.00000 21 -19.9193 2.00000 22 -19.9015 2.00000 23 -19.8885 2.00000 24 -19.8866 2.00000 25 -19.8543 2.00000 26 -19.8305 2.00000 27 -19.7883 2.00000 28 -19.7847 2.00000 29 -19.7112 2.00000 30 -19.7086 2.00000 31 -19.6827 2.00000 32 -19.6600 2.00000 33 -19.6574 2.00000 34 -19.6513 2.00000 35 -19.6464 2.00000 36 -19.6267 2.00000 37 -19.4083 2.00000 38 -19.3793 2.00000 39 -19.3687 2.00000 40 -19.3598 2.00000 41 -19.3340 2.00000 42 -19.3152 2.00000 43 -19.3033 2.00000 44 -19.2953 2.00000 45 -19.2873 2.00000 46 -19.2762 2.00000 47 -19.2389 2.00000 48 -19.2062 2.00000 49 -19.1817 2.00000 50 -19.1660 2.00000 51 -19.0955 2.00000 52 -19.0750 2.00000 53 -19.0693 2.00000 54 -19.0570 2.00000 55 -19.0105 2.00000 56 -19.0103 2.00000 57 -19.0088 2.00000 58 -18.9895 2.00000 59 -18.9523 2.00000 60 -18.9316 2.00000 61 -18.8950 2.00000 62 -18.8716 2.00000 63 -13.5263 2.00000 64 -13.5250 2.00000 65 -12.9827 2.00000 66 -12.9784 2.00000 67 -12.9096 2.00000 68 -12.9080 2.00000 69 -12.8464 2.00000 70 -12.8429 2.00000 71 -11.7091 2.00000 72 -11.7083 2.00000 73 -11.7082 2.00000 74 -11.7077 2.00000 75 -11.6818 2.00000 76 -11.6815 2.00000 77 -11.3797 2.00000 78 -11.3746 2.00000 79 -11.3531 2.00000 80 -11.3517 2.00000 81 -11.3470 2.00000 82 -11.3443 2.00000 83 -11.3324 2.00000 84 -11.3319 2.00000 85 -11.3060 2.00000 86 -11.3054 2.00000 87 -11.2795 2.00000 88 -11.2749 2.00000 89 -11.2532 2.00000 90 -11.2502 2.00000 91 -11.2494 2.00000 92 -11.2470 2.00000 93 -11.2384 2.00000 94 -11.2361 2.00000 95 -9.6004 2.00000 96 -9.4262 2.00000 97 -9.3854 2.00000 98 -9.2430 2.00000 99 -9.2012 2.00000 100 -9.0242 2.00000 101 -9.0118 2.00000 102 -8.7837 2.00000 103 -8.1556 2.00000 104 -8.0304 2.00000 105 -7.9772 2.00000 106 -7.8679 2.00000 107 -7.8634 2.00000 108 -7.8156 2.00000 109 -7.7739 2.00000 110 -7.7624 2.00000 111 -7.7433 2.00000 112 -7.6220 2.00000 113 -7.6148 2.00000 114 -7.6125 2.00000 115 -7.5972 2.00000 116 -7.5749 2.00000 117 -7.5299 2.00000 118 -7.5105 2.00000 119 -7.4655 2.00000 120 -7.4392 2.00000 121 -7.3743 2.00000 122 -7.3467 2.00000 123 -7.3237 2.00000 124 -7.2213 2.00000 125 -7.1233 2.00000 126 -7.1069 2.00000 127 -7.0999 2.00000 128 -7.0270 2.00000 129 -6.9513 2.00000 130 -6.8796 2.00000 131 -6.7487 2.00000 132 -6.7438 2.00000 133 -6.7405 2.00000 134 -6.6883 2.00000 135 -6.6587 2.00000 136 -6.6519 2.00000 137 -6.5712 2.00000 138 -6.5220 2.00000 139 -6.5007 2.00000 140 -6.3784 2.00000 141 -6.3731 2.00000 142 -6.3518 2.00000 143 -6.2455 2.00000 144 -6.2291 2.00000 145 -6.0961 2.00000 146 -6.0568 2.00000 147 -5.8727 2.00000 148 -5.8653 2.00000 149 -5.5209 2.00000 150 -5.4205 2.00000 151 -5.3605 2.00000 152 -5.2936 2.00000 153 -5.0939 2.00000 154 -5.0583 2.00000 155 -4.9874 2.00000 156 -4.9796 2.00000 157 -4.9311 2.00000 158 -4.8254 2.00000 159 -4.7792 2.00000 160 -4.7224 2.00000 161 -4.6445 2.00000 162 -4.6287 2.00000 163 -4.6156 2.00000 164 -4.5138 2.00000 165 -4.4908 2.00000 166 -4.4780 2.00000 167 -4.3049 2.00000 168 -4.2735 2.00000 169 -3.9638 2.00000 170 -3.8439 2.00000 171 -3.8318 2.00000 172 -3.7903 2.00000 173 -3.7535 2.00000 174 -3.7476 2.00000 175 -3.6489 2.00000 176 -3.6265 2.00000 177 -3.6104 2.00000 178 -3.5585 2.00000 179 -3.5349 2.00000 180 -3.5274 2.00000 181 -3.4260 2.00000 182 -3.3957 2.00000 183 -3.3659 2.00000 184 -3.3609 2.00000 185 -3.3289 2.00000 186 -3.3082 2.00000 187 -3.2902 2.00000 188 -3.2795 2.00000 189 -3.2408 2.00000 190 -3.2277 2.00000 191 -3.1922 2.00000 192 -3.1468 2.00000 193 -3.1197 2.00000 194 -3.0689 2.00000 195 -3.0450 2.00000 196 -3.0096 2.00000 197 -2.9894 2.00000 198 -2.9467 2.00000 199 -2.9318 2.00000 200 -2.8605 2.00000 201 -2.8539 2.00000 202 -2.8005 2.00000 203 -2.7325 2.00000 204 -2.7218 2.00000 205 -2.7192 2.00000 206 -2.6881 2.00000 207 -2.6764 2.00000 208 -2.6431 2.00000 209 -2.5585 2.00000 210 -2.5074 2.00000 211 -2.4534 2.00000 212 -2.4146 2.00000 213 -2.3757 2.00000 214 -2.3632 2.00000 215 -2.3523 2.00000 216 -2.3480 2.00000 217 -2.3352 2.00000 218 -2.2315 2.00000 219 -2.2277 2.00000 220 -2.1691 2.00000 221 -2.0789 2.00000 222 -2.0672 2.00000 223 -2.0666 2.00000 224 -1.9463 2.00000 225 -1.9397 2.00000 226 -1.9246 2.00000 227 -1.9043 2.00000 228 -1.8795 2.00000 229 -1.6871 2.00000 230 -1.6739 2.00000 231 -1.6690 2.00000 232 -1.6571 2.00000 233 -1.6455 2.00000 234 -1.5965 2.00000 235 -1.5471 2.00000 236 -1.5445 2.00000 237 -1.4458 2.00000 238 -1.4242 2.00000 239 -1.4111 2.00000 240 -1.3746 2.00000 241 -1.3510 2.00000 242 -1.3069 2.00000 243 -1.2984 2.00000 244 -1.2976 2.00000 245 -1.2628 2.00000 246 -1.2472 2.00000 247 -1.2055 2.00000 248 -1.1981 2.00000 249 -1.1978 2.00000 250 -1.1597 2.00000 251 -1.1478 2.00000 252 -1.1210 2.00000 253 -1.1112 2.00000 254 -1.0920 2.00000 255 -1.0715 2.00000 256 -1.0420 2.00000 257 -1.0413 2.00000 258 -1.0329 2.00000 259 -1.0171 2.00000 260 -1.0144 2.00000 261 -1.0124 2.00000 262 -0.9932 2.00000 263 -0.9572 2.00000 264 -0.9518 2.00000 265 -0.9393 2.00000 266 -0.9221 2.00000 267 -0.9201 2.00000 268 -0.8792 2.00000 269 -0.8606 2.00000 270 -0.8465 2.00000 271 -0.8457 2.00000 272 -0.8246 2.00000 273 -0.8027 2.00000 274 -0.7687 2.00000 275 -0.7124 2.00000 276 -0.7045 2.00000 277 -0.6903 2.00000 278 -0.6461 2.00000 279 -0.4992 2.00000 280 -0.4838 2.00000 281 4.9928 0.00000 282 5.1810 0.00000 283 5.2645 0.00000 284 5.7750 0.00000 285 6.3509 0.00000 286 6.4363 0.00000 287 6.6555 0.00000 288 6.7128 0.00000 289 6.7785 0.00000 290 6.8927 0.00000 291 6.9074 0.00000 292 6.9395 0.00000 293 7.0661 0.00000 294 7.1682 0.00000 295 7.1841 0.00000 296 7.1870 0.00000 297 7.2219 0.00000 298 7.2854 0.00000 299 7.2982 0.00000 300 7.3518 0.00000 301 7.4084 0.00000 302 7.5409 0.00000 303 7.5669 0.00000 304 7.5836 0.00000 305 7.6399 0.00000 306 7.6727 0.00000 307 7.6753 0.00000 308 7.7255 0.00000 309 7.7307 0.00000 310 7.7391 0.00000 311 7.8127 0.00000 312 7.8238 0.00000 313 7.8248 0.00000 314 7.8690 0.00000 315 7.8766 0.00000 316 7.9158 0.00000 317 7.9538 0.00000 318 7.9560 0.00000 319 7.9702 0.00000 320 8.0650 0.00000 321 8.0683 0.00000 322 8.1010 0.00000 323 8.2073 0.00000 324 8.2536 0.00000 325 8.2559 0.00000 326 8.2669 0.00000 327 8.2924 0.00000 328 8.3035 0.00000 329 8.4077 0.00000 330 8.4318 0.00000 331 8.4380 0.00000 332 8.5006 0.00000 333 8.5323 0.00000 334 8.5360 0.00000 335 8.5534 0.00000 336 8.5566 0.00000 337 8.6068 0.00000 338 8.6069 0.00000 339 8.6564 0.00000 340 8.6664 0.00000 341 8.7063 0.00000 342 8.7157 0.00000 343 8.7445 0.00000 344 8.8469 0.00000 345 8.8487 0.00000 346 8.8592 0.00000 347 8.8734 0.00000 348 8.8907 0.00000 349 8.9289 0.00000 350 9.0165 0.00000 351 9.0326 0.00000 352 9.0367 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2073 2.00000 2 -28.2073 2.00000 3 -27.8444 2.00000 4 -27.8443 2.00000 5 -27.7642 2.00000 6 -27.7642 2.00000 7 -27.7580 2.00000 8 -27.7579 2.00000 9 -23.5631 2.00000 10 -23.5544 2.00000 11 -23.4972 2.00000 12 -23.4944 2.00000 13 -23.2508 2.00000 14 -23.2452 2.00000 15 -23.1903 2.00000 16 -23.1857 2.00000 17 -20.1266 2.00000 18 -20.0840 2.00000 19 -20.0797 2.00000 20 -20.0232 2.00000 21 -19.9196 2.00000 22 -19.9072 2.00000 23 -19.8832 2.00000 24 -19.8830 2.00000 25 -19.8466 2.00000 26 -19.8378 2.00000 27 -19.7863 2.00000 28 -19.7831 2.00000 29 -19.7113 2.00000 30 -19.7083 2.00000 31 -19.6814 2.00000 32 -19.6764 2.00000 33 -19.6590 2.00000 34 -19.6507 2.00000 35 -19.6452 2.00000 36 -19.6160 2.00000 37 -19.4092 2.00000 38 -19.3741 2.00000 39 -19.3697 2.00000 40 -19.3563 2.00000 41 -19.3244 2.00000 42 -19.3243 2.00000 43 -19.3021 2.00000 44 -19.2990 2.00000 45 -19.2861 2.00000 46 -19.2740 2.00000 47 -19.2266 2.00000 48 -19.2151 2.00000 49 -19.1971 2.00000 50 -19.1579 2.00000 51 -19.0939 2.00000 52 -19.0777 2.00000 53 -19.0711 2.00000 54 -19.0573 2.00000 55 -19.0119 2.00000 56 -19.0116 2.00000 57 -19.0093 2.00000 58 -18.9909 2.00000 59 -18.9517 2.00000 60 -18.9313 2.00000 61 -18.8950 2.00000 62 -18.8714 2.00000 63 -13.5284 2.00000 64 -13.5279 2.00000 65 -12.9848 2.00000 66 -12.9797 2.00000 67 -12.9018 2.00000 68 -12.9009 2.00000 69 -12.8467 2.00000 70 -12.8422 2.00000 71 -11.7096 2.00000 72 -11.7090 2.00000 73 -11.7090 2.00000 74 -11.7074 2.00000 75 -11.6841 2.00000 76 -11.6835 2.00000 77 -11.3803 2.00000 78 -11.3749 2.00000 79 -11.3528 2.00000 80 -11.3528 2.00000 81 -11.3469 2.00000 82 -11.3448 2.00000 83 -11.3331 2.00000 84 -11.3324 2.00000 85 -11.3063 2.00000 86 -11.3045 2.00000 87 -11.2796 2.00000 88 -11.2750 2.00000 89 -11.2520 2.00000 90 -11.2506 2.00000 91 -11.2501 2.00000 92 -11.2475 2.00000 93 -11.2387 2.00000 94 -11.2360 2.00000 95 -9.5589 2.00000 96 -9.3743 2.00000 97 -9.3505 2.00000 98 -9.2608 2.00000 99 -9.1804 2.00000 100 -9.0599 2.00000 101 -9.0450 2.00000 102 -8.8855 2.00000 103 -8.1225 2.00000 104 -8.0828 2.00000 105 -8.0329 2.00000 106 -7.8496 2.00000 107 -7.8397 2.00000 108 -7.8378 2.00000 109 -7.7793 2.00000 110 -7.7438 2.00000 111 -7.7319 2.00000 112 -7.6524 2.00000 113 -7.6474 2.00000 114 -7.6041 2.00000 115 -7.5935 2.00000 116 -7.5562 2.00000 117 -7.5488 2.00000 118 -7.4927 2.00000 119 -7.4477 2.00000 120 -7.4439 2.00000 121 -7.4124 2.00000 122 -7.3152 2.00000 123 -7.2867 2.00000 124 -7.2190 2.00000 125 -7.1877 2.00000 126 -7.0921 2.00000 127 -7.0294 2.00000 128 -7.0108 2.00000 129 -6.8631 2.00000 130 -6.8585 2.00000 131 -6.8137 2.00000 132 -6.7740 2.00000 133 -6.7095 2.00000 134 -6.7011 2.00000 135 -6.6788 2.00000 136 -6.6436 2.00000 137 -6.5313 2.00000 138 -6.4919 2.00000 139 -6.4548 2.00000 140 -6.4267 2.00000 141 -6.4115 2.00000 142 -6.3010 2.00000 143 -6.2920 2.00000 144 -6.2688 2.00000 145 -6.0833 2.00000 146 -6.0704 2.00000 147 -5.8843 2.00000 148 -5.8449 2.00000 149 -5.5046 2.00000 150 -5.4395 2.00000 151 -5.3004 2.00000 152 -5.2811 2.00000 153 -5.1260 2.00000 154 -5.0453 2.00000 155 -5.0010 2.00000 156 -4.9756 2.00000 157 -4.9661 2.00000 158 -4.8098 2.00000 159 -4.7407 2.00000 160 -4.7183 2.00000 161 -4.6941 2.00000 162 -4.6658 2.00000 163 -4.6085 2.00000 164 -4.5086 2.00000 165 -4.4568 2.00000 166 -4.4209 2.00000 167 -4.3834 2.00000 168 -4.3553 2.00000 169 -3.9220 2.00000 170 -3.9114 2.00000 171 -3.8673 2.00000 172 -3.7645 2.00000 173 -3.7277 2.00000 174 -3.7059 2.00000 175 -3.6263 2.00000 176 -3.6021 2.00000 177 -3.5369 2.00000 178 -3.4719 2.00000 179 -3.4676 2.00000 180 -3.4503 2.00000 181 -3.4398 2.00000 182 -3.3794 2.00000 183 -3.3432 2.00000 184 -3.3399 2.00000 185 -3.3150 2.00000 186 -3.3146 2.00000 187 -3.2787 2.00000 188 -3.2643 2.00000 189 -3.2563 2.00000 190 -3.2222 2.00000 191 -3.2023 2.00000 192 -3.1796 2.00000 193 -3.1562 2.00000 194 -3.0960 2.00000 195 -3.0806 2.00000 196 -3.0445 2.00000 197 -3.0156 2.00000 198 -3.0052 2.00000 199 -2.9432 2.00000 200 -2.9129 2.00000 201 -2.8732 2.00000 202 -2.7972 2.00000 203 -2.7791 2.00000 204 -2.7675 2.00000 205 -2.7529 2.00000 206 -2.7466 2.00000 207 -2.6774 2.00000 208 -2.6637 2.00000 209 -2.5328 2.00000 210 -2.5178 2.00000 211 -2.4492 2.00000 212 -2.4129 2.00000 213 -2.3844 2.00000 214 -2.3786 2.00000 215 -2.3432 2.00000 216 -2.3325 2.00000 217 -2.2903 2.00000 218 -2.1725 2.00000 219 -2.1601 2.00000 220 -2.1459 2.00000 221 -2.0866 2.00000 222 -2.0752 2.00000 223 -2.0194 2.00000 224 -1.9398 2.00000 225 -1.9184 2.00000 226 -1.9140 2.00000 227 -1.9138 2.00000 228 -1.9065 2.00000 229 -1.6689 2.00000 230 -1.6568 2.00000 231 -1.6534 2.00000 232 -1.6528 2.00000 233 -1.6415 2.00000 234 -1.6238 2.00000 235 -1.5705 2.00000 236 -1.5586 2.00000 237 -1.4527 2.00000 238 -1.4366 2.00000 239 -1.4077 2.00000 240 -1.3525 2.00000 241 -1.3320 2.00000 242 -1.3062 2.00000 243 -1.3047 2.00000 244 -1.2910 2.00000 245 -1.2668 2.00000 246 -1.2435 2.00000 247 -1.2082 2.00000 248 -1.2010 2.00000 249 -1.1876 2.00000 250 -1.1509 2.00000 251 -1.1433 2.00000 252 -1.1133 2.00000 253 -1.0988 2.00000 254 -1.0893 2.00000 255 -1.0770 2.00000 256 -1.0631 2.00000 257 -1.0466 2.00000 258 -1.0408 2.00000 259 -1.0403 2.00000 260 -1.0047 2.00000 261 -1.0017 2.00000 262 -0.9992 2.00000 263 -0.9716 2.00000 264 -0.9682 2.00000 265 -0.9653 2.00000 266 -0.9491 2.00000 267 -0.9022 2.00000 268 -0.8963 2.00000 269 -0.8935 2.00000 270 -0.8563 2.00000 271 -0.8466 2.00000 272 -0.8030 2.00000 273 -0.7993 2.00000 274 -0.7962 2.00000 275 -0.7201 2.00000 276 -0.7013 2.00000 277 -0.6911 2.00000 278 -0.6813 2.00000 279 -0.4967 2.00000 280 -0.4753 2.00000 281 5.0215 0.00000 282 5.2634 0.00000 283 6.0046 0.00000 284 6.0282 0.00000 285 6.1224 0.00000 286 6.2422 0.00000 287 6.3620 0.00000 288 6.5803 0.00000 289 6.5824 0.00000 290 6.6525 0.00000 291 6.8488 0.00000 292 6.8588 0.00000 293 6.9035 0.00000 294 6.9704 0.00000 295 7.1047 0.00000 296 7.1429 0.00000 297 7.1780 0.00000 298 7.2160 0.00000 299 7.2343 0.00000 300 7.3923 0.00000 301 7.4243 0.00000 302 7.4756 0.00000 303 7.5210 0.00000 304 7.5801 0.00000 305 7.6237 0.00000 306 7.6408 0.00000 307 7.6870 0.00000 308 7.7033 0.00000 309 7.7786 0.00000 310 7.8531 0.00000 311 7.8613 0.00000 312 7.8750 0.00000 313 7.8867 0.00000 314 7.8900 0.00000 315 7.9169 0.00000 316 7.9676 0.00000 317 8.0327 0.00000 318 8.0785 0.00000 319 8.0871 0.00000 320 8.1184 0.00000 321 8.1637 0.00000 322 8.2028 0.00000 323 8.2169 0.00000 324 8.2238 0.00000 325 8.3203 0.00000 326 8.3333 0.00000 327 8.3359 0.00000 328 8.3920 0.00000 329 8.3947 0.00000 330 8.4010 0.00000 331 8.4055 0.00000 332 8.5309 0.00000 333 8.5643 0.00000 334 8.5677 0.00000 335 8.5943 0.00000 336 8.6313 0.00000 337 8.6314 0.00000 338 8.6890 0.00000 339 8.6925 0.00000 340 8.7203 0.00000 341 8.7262 0.00000 342 8.7666 0.00000 343 8.7724 0.00000 344 8.7997 0.00000 345 8.8851 0.00000 346 8.9032 0.00000 347 8.9046 0.00000 348 8.9303 0.00000 349 8.9578 0.00000 350 8.9602 0.00000 351 9.0432 0.00000 352 9.0464 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2073 2.00000 2 -28.2073 2.00000 3 -27.8444 2.00000 4 -27.8444 2.00000 5 -27.7642 2.00000 6 -27.7642 2.00000 7 -27.7579 2.00000 8 -27.7579 2.00000 9 -23.5624 2.00000 10 -23.5552 2.00000 11 -23.4980 2.00000 12 -23.4936 2.00000 13 -23.2513 2.00000 14 -23.2447 2.00000 15 -23.1898 2.00000 16 -23.1862 2.00000 17 -20.1264 2.00000 18 -20.0840 2.00000 19 -20.0799 2.00000 20 -20.0235 2.00000 21 -19.9173 2.00000 22 -19.9060 2.00000 23 -19.8853 2.00000 24 -19.8851 2.00000 25 -19.8446 2.00000 26 -19.8379 2.00000 27 -19.7859 2.00000 28 -19.7851 2.00000 29 -19.7100 2.00000 30 -19.7099 2.00000 31 -19.6842 2.00000 32 -19.6735 2.00000 33 -19.6572 2.00000 34 -19.6495 2.00000 35 -19.6481 2.00000 36 -19.6155 2.00000 37 -19.4063 2.00000 38 -19.3768 2.00000 39 -19.3697 2.00000 40 -19.3574 2.00000 41 -19.3289 2.00000 42 -19.3197 2.00000 43 -19.3014 2.00000 44 -19.2999 2.00000 45 -19.2857 2.00000 46 -19.2732 2.00000 47 -19.2327 2.00000 48 -19.2104 2.00000 49 -19.1899 2.00000 50 -19.1633 2.00000 51 -19.0948 2.00000 52 -19.0774 2.00000 53 -19.0715 2.00000 54 -19.0566 2.00000 55 -19.0129 2.00000 56 -19.0108 2.00000 57 -19.0097 2.00000 58 -18.9901 2.00000 59 -18.9517 2.00000 60 -18.9312 2.00000 61 -18.8950 2.00000 62 -18.8716 2.00000 63 -13.5283 2.00000 64 -13.5280 2.00000 65 -12.9825 2.00000 66 -12.9821 2.00000 67 -12.9015 2.00000 68 -12.9011 2.00000 69 -12.8444 2.00000 70 -12.8442 2.00000 71 -11.7097 2.00000 72 -11.7094 2.00000 73 -11.7083 2.00000 74 -11.7078 2.00000 75 -11.6839 2.00000 76 -11.6837 2.00000 77 -11.3781 2.00000 78 -11.3780 2.00000 79 -11.3537 2.00000 80 -11.3534 2.00000 81 -11.3433 2.00000 82 -11.3431 2.00000 83 -11.3350 2.00000 84 -11.3344 2.00000 85 -11.3052 2.00000 86 -11.3051 2.00000 87 -11.2773 2.00000 88 -11.2772 2.00000 89 -11.2511 2.00000 90 -11.2508 2.00000 91 -11.2496 2.00000 92 -11.2493 2.00000 93 -11.2372 2.00000 94 -11.2371 2.00000 95 -9.5588 2.00000 96 -9.3738 2.00000 97 -9.3496 2.00000 98 -9.2536 2.00000 99 -9.1824 2.00000 100 -9.0687 2.00000 101 -9.0473 2.00000 102 -8.8806 2.00000 103 -8.1223 2.00000 104 -8.0812 2.00000 105 -8.0347 2.00000 106 -7.8566 2.00000 107 -7.8524 2.00000 108 -7.8135 2.00000 109 -7.7782 2.00000 110 -7.7411 2.00000 111 -7.7174 2.00000 112 -7.7077 2.00000 113 -7.6602 2.00000 114 -7.5819 2.00000 115 -7.5674 2.00000 116 -7.5434 2.00000 117 -7.5366 2.00000 118 -7.5172 2.00000 119 -7.4511 2.00000 120 -7.4340 2.00000 121 -7.4025 2.00000 122 -7.3169 2.00000 123 -7.2990 2.00000 124 -7.2194 2.00000 125 -7.2010 2.00000 126 -7.0836 2.00000 127 -7.0276 2.00000 128 -7.0059 2.00000 129 -6.8821 2.00000 130 -6.8485 2.00000 131 -6.8137 2.00000 132 -6.7880 2.00000 133 -6.7073 2.00000 134 -6.6839 2.00000 135 -6.6796 2.00000 136 -6.6678 2.00000 137 -6.5170 2.00000 138 -6.4607 2.00000 139 -6.4547 2.00000 140 -6.4494 2.00000 141 -6.4082 2.00000 142 -6.2919 2.00000 143 -6.2899 2.00000 144 -6.2870 2.00000 145 -6.0823 2.00000 146 -6.0695 2.00000 147 -5.8742 2.00000 148 -5.8562 2.00000 149 -5.4822 2.00000 150 -5.4489 2.00000 151 -5.3065 2.00000 152 -5.2981 2.00000 153 -5.0879 2.00000 154 -5.0858 2.00000 155 -5.0111 2.00000 156 -4.9770 2.00000 157 -4.8925 2.00000 158 -4.8732 2.00000 159 -4.7190 2.00000 160 -4.7021 2.00000 161 -4.6998 2.00000 162 -4.6770 2.00000 163 -4.5698 2.00000 164 -4.5604 2.00000 165 -4.4561 2.00000 166 -4.4262 2.00000 167 -4.3889 2.00000 168 -4.3504 2.00000 169 -3.9263 2.00000 170 -3.9187 2.00000 171 -3.8576 2.00000 172 -3.7479 2.00000 173 -3.7262 2.00000 174 -3.7162 2.00000 175 -3.6338 2.00000 176 -3.5903 2.00000 177 -3.5192 2.00000 178 -3.4774 2.00000 179 -3.4703 2.00000 180 -3.4646 2.00000 181 -3.4549 2.00000 182 -3.3642 2.00000 183 -3.3527 2.00000 184 -3.3428 2.00000 185 -3.3236 2.00000 186 -3.2945 2.00000 187 -3.2929 2.00000 188 -3.2628 2.00000 189 -3.2382 2.00000 190 -3.2177 2.00000 191 -3.1992 2.00000 192 -3.1727 2.00000 193 -3.1697 2.00000 194 -3.0747 2.00000 195 -3.0664 2.00000 196 -3.0587 2.00000 197 -3.0040 2.00000 198 -2.9962 2.00000 199 -2.9221 2.00000 200 -2.9184 2.00000 201 -2.8678 2.00000 202 -2.8650 2.00000 203 -2.7846 2.00000 204 -2.7719 2.00000 205 -2.7517 2.00000 206 -2.7265 2.00000 207 -2.6819 2.00000 208 -2.6712 2.00000 209 -2.5262 2.00000 210 -2.4966 2.00000 211 -2.4475 2.00000 212 -2.4088 2.00000 213 -2.3878 2.00000 214 -2.3871 2.00000 215 -2.3391 2.00000 216 -2.3257 2.00000 217 -2.2959 2.00000 218 -2.1975 2.00000 219 -2.1728 2.00000 220 -2.1204 2.00000 221 -2.0803 2.00000 222 -2.0780 2.00000 223 -2.0255 2.00000 224 -1.9336 2.00000 225 -1.9332 2.00000 226 -1.9280 2.00000 227 -1.9189 2.00000 228 -1.8980 2.00000 229 -1.6763 2.00000 230 -1.6512 2.00000 231 -1.6484 2.00000 232 -1.6477 2.00000 233 -1.6390 2.00000 234 -1.6178 2.00000 235 -1.5762 2.00000 236 -1.5432 2.00000 237 -1.4626 2.00000 238 -1.4356 2.00000 239 -1.4074 2.00000 240 -1.3525 2.00000 241 -1.3335 2.00000 242 -1.3123 2.00000 243 -1.3003 2.00000 244 -1.2897 2.00000 245 -1.2593 2.00000 246 -1.2458 2.00000 247 -1.2354 2.00000 248 -1.1923 2.00000 249 -1.1762 2.00000 250 -1.1543 2.00000 251 -1.1313 2.00000 252 -1.1306 2.00000 253 -1.1141 2.00000 254 -1.1062 2.00000 255 -1.0909 2.00000 256 -1.0606 2.00000 257 -1.0461 2.00000 258 -1.0216 2.00000 259 -1.0102 2.00000 260 -1.0026 2.00000 261 -0.9847 2.00000 262 -0.9727 2.00000 263 -0.9707 2.00000 264 -0.9606 2.00000 265 -0.9568 2.00000 266 -0.9385 2.00000 267 -0.9374 2.00000 268 -0.9147 2.00000 269 -0.8781 2.00000 270 -0.8622 2.00000 271 -0.8400 2.00000 272 -0.8322 2.00000 273 -0.7977 2.00000 274 -0.7953 2.00000 275 -0.7495 2.00000 276 -0.7105 2.00000 277 -0.6937 2.00000 278 -0.6341 2.00000 279 -0.4984 2.00000 280 -0.4895 2.00000 281 5.1909 0.00000 282 5.5184 0.00000 283 5.5773 0.00000 284 5.6528 0.00000 285 6.1784 0.00000 286 6.2451 0.00000 287 6.4164 0.00000 288 6.5526 0.00000 289 6.5601 0.00000 290 6.7056 0.00000 291 6.8830 0.00000 292 6.9028 0.00000 293 6.9982 0.00000 294 7.1351 0.00000 295 7.1504 0.00000 296 7.1700 0.00000 297 7.2170 0.00000 298 7.2921 0.00000 299 7.3201 0.00000 300 7.3383 0.00000 301 7.4292 0.00000 302 7.4666 0.00000 303 7.4703 0.00000 304 7.6111 0.00000 305 7.6193 0.00000 306 7.6467 0.00000 307 7.6967 0.00000 308 7.7169 0.00000 309 7.7313 0.00000 310 7.7639 0.00000 311 7.8386 0.00000 312 7.8647 0.00000 313 7.8660 0.00000 314 7.9152 0.00000 315 7.9478 0.00000 316 7.9818 0.00000 317 8.0043 0.00000 318 8.0212 0.00000 319 8.0785 0.00000 320 8.0927 0.00000 321 8.1480 0.00000 322 8.2020 0.00000 323 8.2349 0.00000 324 8.2424 0.00000 325 8.2779 0.00000 326 8.2934 0.00000 327 8.3300 0.00000 328 8.3394 0.00000 329 8.3854 0.00000 330 8.4206 0.00000 331 8.4470 0.00000 332 8.4471 0.00000 333 8.4723 0.00000 334 8.5351 0.00000 335 8.5740 0.00000 336 8.6111 0.00000 337 8.6341 0.00000 338 8.6371 0.00000 339 8.6599 0.00000 340 8.7344 0.00000 341 8.7539 0.00000 342 8.7924 0.00000 343 8.8360 0.00000 344 8.8723 0.00000 345 8.8873 0.00000 346 8.9175 0.00000 347 8.9524 0.00000 348 8.9638 0.00000 349 8.9712 0.00000 350 9.0067 0.00000 351 9.0436 0.00000 352 9.0755 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2073 2.00000 2 -28.2073 2.00000 3 -27.8444 2.00000 4 -27.8443 2.00000 5 -27.7642 2.00000 6 -27.7642 2.00000 7 -27.7580 2.00000 8 -27.7579 2.00000 9 -23.5617 2.00000 10 -23.5559 2.00000 11 -23.4988 2.00000 12 -23.4928 2.00000 13 -23.2517 2.00000 14 -23.2443 2.00000 15 -23.1894 2.00000 16 -23.1866 2.00000 17 -20.1267 2.00000 18 -20.0841 2.00000 19 -20.0794 2.00000 20 -20.0229 2.00000 21 -19.9151 2.00000 22 -19.9069 2.00000 23 -19.8898 2.00000 24 -19.8840 2.00000 25 -19.8418 2.00000 26 -19.8381 2.00000 27 -19.7871 2.00000 28 -19.7851 2.00000 29 -19.7115 2.00000 30 -19.7086 2.00000 31 -19.6859 2.00000 32 -19.6708 2.00000 33 -19.6566 2.00000 34 -19.6512 2.00000 35 -19.6484 2.00000 36 -19.6148 2.00000 37 -19.4031 2.00000 38 -19.3789 2.00000 39 -19.3699 2.00000 40 -19.3587 2.00000 41 -19.3341 2.00000 42 -19.3152 2.00000 43 -19.3037 2.00000 44 -19.2972 2.00000 45 -19.2857 2.00000 46 -19.2727 2.00000 47 -19.2385 2.00000 48 -19.2026 2.00000 49 -19.1871 2.00000 50 -19.1673 2.00000 51 -19.0951 2.00000 52 -19.0776 2.00000 53 -19.0720 2.00000 54 -19.0566 2.00000 55 -19.0138 2.00000 56 -19.0103 2.00000 57 -19.0097 2.00000 58 -18.9894 2.00000 59 -18.9517 2.00000 60 -18.9311 2.00000 61 -18.8950 2.00000 62 -18.8718 2.00000 63 -13.5287 2.00000 64 -13.5277 2.00000 65 -12.9844 2.00000 66 -12.9801 2.00000 67 -12.9022 2.00000 68 -12.9002 2.00000 69 -12.8467 2.00000 70 -12.8420 2.00000 71 -11.7097 2.00000 72 -11.7096 2.00000 73 -11.7093 2.00000 74 -11.7068 2.00000 75 -11.6839 2.00000 76 -11.6836 2.00000 77 -11.3802 2.00000 78 -11.3751 2.00000 79 -11.3532 2.00000 80 -11.3524 2.00000 81 -11.3475 2.00000 82 -11.3443 2.00000 83 -11.3335 2.00000 84 -11.3325 2.00000 85 -11.3059 2.00000 86 -11.3053 2.00000 87 -11.2799 2.00000 88 -11.2747 2.00000 89 -11.2522 2.00000 90 -11.2513 2.00000 91 -11.2497 2.00000 92 -11.2473 2.00000 93 -11.2387 2.00000 94 -11.2358 2.00000 95 -9.5584 2.00000 96 -9.3730 2.00000 97 -9.3482 2.00000 98 -9.2460 2.00000 99 -9.1866 2.00000 100 -9.0719 2.00000 101 -9.0544 2.00000 102 -8.8757 2.00000 103 -8.1236 2.00000 104 -8.0800 2.00000 105 -8.0349 2.00000 106 -7.8697 2.00000 107 -7.8336 2.00000 108 -7.8235 2.00000 109 -7.7754 2.00000 110 -7.7549 2.00000 111 -7.7336 2.00000 112 -7.6639 2.00000 113 -7.6501 2.00000 114 -7.6024 2.00000 115 -7.5842 2.00000 116 -7.5438 2.00000 117 -7.5396 2.00000 118 -7.4783 2.00000 119 -7.4511 2.00000 120 -7.4405 2.00000 121 -7.4009 2.00000 122 -7.3221 2.00000 123 -7.3104 2.00000 124 -7.2377 2.00000 125 -7.1850 2.00000 126 -7.0746 2.00000 127 -7.0265 2.00000 128 -6.9947 2.00000 129 -6.8885 2.00000 130 -6.8711 2.00000 131 -6.8056 2.00000 132 -6.7504 2.00000 133 -6.7457 2.00000 134 -6.7390 2.00000 135 -6.6623 2.00000 136 -6.6380 2.00000 137 -6.4974 2.00000 138 -6.4587 2.00000 139 -6.4559 2.00000 140 -6.4532 2.00000 141 -6.4068 2.00000 142 -6.3139 2.00000 143 -6.2909 2.00000 144 -6.2685 2.00000 145 -6.0959 2.00000 146 -6.0522 2.00000 147 -5.8694 2.00000 148 -5.8669 2.00000 149 -5.5005 2.00000 150 -5.3916 2.00000 151 -5.3409 2.00000 152 -5.2948 2.00000 153 -5.1093 2.00000 154 -5.0738 2.00000 155 -5.0119 2.00000 156 -4.9692 2.00000 157 -4.9506 2.00000 158 -4.8063 2.00000 159 -4.7229 2.00000 160 -4.6942 2.00000 161 -4.6930 2.00000 162 -4.6869 2.00000 163 -4.6125 2.00000 164 -4.5409 2.00000 165 -4.4495 2.00000 166 -4.4337 2.00000 167 -4.3855 2.00000 168 -4.3554 2.00000 169 -3.9270 2.00000 170 -3.9109 2.00000 171 -3.8725 2.00000 172 -3.7480 2.00000 173 -3.7417 2.00000 174 -3.6902 2.00000 175 -3.6164 2.00000 176 -3.5792 2.00000 177 -3.5066 2.00000 178 -3.5043 2.00000 179 -3.4810 2.00000 180 -3.4603 2.00000 181 -3.4408 2.00000 182 -3.3961 2.00000 183 -3.3607 2.00000 184 -3.3316 2.00000 185 -3.2973 2.00000 186 -3.2909 2.00000 187 -3.2805 2.00000 188 -3.2492 2.00000 189 -3.2411 2.00000 190 -3.2190 2.00000 191 -3.2134 2.00000 192 -3.1703 2.00000 193 -3.1692 2.00000 194 -3.0983 2.00000 195 -3.0875 2.00000 196 -3.0694 2.00000 197 -2.9990 2.00000 198 -2.9707 2.00000 199 -2.9349 2.00000 200 -2.9041 2.00000 201 -2.8597 2.00000 202 -2.8546 2.00000 203 -2.7968 2.00000 204 -2.7748 2.00000 205 -2.7527 2.00000 206 -2.7083 2.00000 207 -2.6782 2.00000 208 -2.6642 2.00000 209 -2.5623 2.00000 210 -2.4799 2.00000 211 -2.4385 2.00000 212 -2.4233 2.00000 213 -2.3805 2.00000 214 -2.3805 2.00000 215 -2.3488 2.00000 216 -2.3213 2.00000 217 -2.2966 2.00000 218 -2.1830 2.00000 219 -2.1659 2.00000 220 -2.1344 2.00000 221 -2.0896 2.00000 222 -2.0877 2.00000 223 -2.0280 2.00000 224 -1.9582 2.00000 225 -1.9262 2.00000 226 -1.9160 2.00000 227 -1.9150 2.00000 228 -1.9118 2.00000 229 -1.6732 2.00000 230 -1.6579 2.00000 231 -1.6435 2.00000 232 -1.6426 2.00000 233 -1.6280 2.00000 234 -1.6208 2.00000 235 -1.5683 2.00000 236 -1.5397 2.00000 237 -1.4508 2.00000 238 -1.4407 2.00000 239 -1.4027 2.00000 240 -1.3842 2.00000 241 -1.3308 2.00000 242 -1.3208 2.00000 243 -1.3106 2.00000 244 -1.3034 2.00000 245 -1.2808 2.00000 246 -1.2580 2.00000 247 -1.2038 2.00000 248 -1.2015 2.00000 249 -1.1520 2.00000 250 -1.1481 2.00000 251 -1.1465 2.00000 252 -1.1264 2.00000 253 -1.0931 2.00000 254 -1.0658 2.00000 255 -1.0649 2.00000 256 -1.0545 2.00000 257 -1.0482 2.00000 258 -1.0415 2.00000 259 -1.0365 2.00000 260 -1.0119 2.00000 261 -0.9925 2.00000 262 -0.9846 2.00000 263 -0.9761 2.00000 264 -0.9659 2.00000 265 -0.9614 2.00000 266 -0.9317 2.00000 267 -0.9150 2.00000 268 -0.8891 2.00000 269 -0.8783 2.00000 270 -0.8641 2.00000 271 -0.8475 2.00000 272 -0.8380 2.00000 273 -0.7987 2.00000 274 -0.7935 2.00000 275 -0.7628 2.00000 276 -0.7199 2.00000 277 -0.6877 2.00000 278 -0.6409 2.00000 279 -0.4890 2.00000 280 -0.4880 2.00000 281 5.2773 0.00000 282 5.5281 0.00000 283 5.7378 0.00000 284 5.7747 0.00000 285 5.8376 0.00000 286 5.9999 0.00000 287 6.1512 0.00000 288 6.4939 0.00000 289 6.7933 0.00000 290 6.8038 0.00000 291 6.9533 0.00000 292 7.0522 0.00000 293 7.0622 0.00000 294 7.1186 0.00000 295 7.1592 0.00000 296 7.2053 0.00000 297 7.2163 0.00000 298 7.2542 0.00000 299 7.2975 0.00000 300 7.3933 0.00000 301 7.4454 0.00000 302 7.5216 0.00000 303 7.5728 0.00000 304 7.5846 0.00000 305 7.5960 0.00000 306 7.6710 0.00000 307 7.7028 0.00000 308 7.7119 0.00000 309 7.7339 0.00000 310 7.8186 0.00000 311 7.8353 0.00000 312 7.8436 0.00000 313 7.8546 0.00000 314 7.9208 0.00000 315 7.9371 0.00000 316 7.9667 0.00000 317 7.9957 0.00000 318 8.0271 0.00000 319 8.0520 0.00000 320 8.0834 0.00000 321 8.1000 0.00000 322 8.1425 0.00000 323 8.1725 0.00000 324 8.2204 0.00000 325 8.2333 0.00000 326 8.2691 0.00000 327 8.2767 0.00000 328 8.3497 0.00000 329 8.4099 0.00000 330 8.4246 0.00000 331 8.4455 0.00000 332 8.4784 0.00000 333 8.5244 0.00000 334 8.5725 0.00000 335 8.5725 0.00000 336 8.6133 0.00000 337 8.6494 0.00000 338 8.6509 0.00000 339 8.6693 0.00000 340 8.6748 0.00000 341 8.7301 0.00000 342 8.7521 0.00000 343 8.7536 0.00000 344 8.8562 0.00000 345 8.8582 0.00000 346 8.9480 0.00000 347 8.9814 0.00000 348 8.9964 0.00000 349 9.0351 0.00000 350 9.0419 0.00000 351 9.0667 0.00000 352 9.0680 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 -14.711 0.100 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.100 -2.127 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.785 0.000 -0.000 -16.537 0.000 -0.000 -0.001 -0.001 0.000 -16.787 0.000 0.000 -16.539 0.000 -0.001 -0.001 -0.000 0.000 -16.786 -0.000 0.000 -16.538 0.000 0.000 -16.537 0.000 -0.000 -16.286 0.000 -0.000 -0.001 -0.001 0.000 -16.539 0.000 0.000 -16.288 0.000 -0.001 -0.001 -0.000 0.000 -16.538 -0.000 0.000 -16.286 -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 0.022 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.072 0.009 -0.000 -0.063 0.003 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.211 0.000 0.000 -1.209 -0.000 -0.000 0.031 0.006 0.000 0.000 0.000 -0.013 0.072 0.000 3.075 -0.040 -0.000 -1.101 0.041 0.000 -0.000 0.030 -0.014 -0.005 -0.021 0.009 0.000 -0.040 3.241 -0.000 0.041 -1.246 0.000 0.000 -0.016 -0.010 -0.010 0.000 -0.000 -1.209 -0.000 -0.000 1.219 0.000 0.000 -0.025 -0.006 -0.000 -0.000 0.000 0.014 -0.063 -0.000 -1.101 0.041 0.000 1.137 -0.042 -0.000 0.000 -0.024 0.014 0.004 0.022 0.003 -0.000 0.041 -1.246 0.000 -0.042 1.263 -0.000 -0.000 0.013 0.009 0.011 -0.000 -0.000 0.031 0.000 0.000 -0.025 -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 -0.000 0.000 0.030 -0.016 -0.000 -0.024 0.013 -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 0.004 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: 2924872 Edisp (eV): -12.37754 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.35993 1133.35993 1133.35993 Ewald -5187.87134 -8234.80257 -7169.09408 -0.00006 0.00007 392.80848 Hartree 6019.45354 3967.89347 4399.75104 0.00003 -0.00003 275.22378 E(xc) -2508.75349 -2513.55043 -2509.89380 0.00004 0.00000 1.12826 Local -9091.03033 -4213.78526 -5495.40112 0.00053 0.00000 -650.95743 n-local -684.31935 -693.54408 -683.92927 0.00418 -0.00345 -2.32847 augment 156.81107 170.65265 155.76738 -0.00036 0.00003 -0.39813 Kinetic 10176.73547 10398.86039 10183.21557 0.06622 -0.00106 -16.10495 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97185 -14.99428 -13.66020 -0.00000 0.00000 0.43154 ------------------------------------------------------------------------------------- Total 0.41366 0.08982 0.11546 -0.00000 0.00000 -0.19693 in kB 0.43500 0.09446 0.12142 -0.00000 0.00000 -0.20709 external pressure = 0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.55 direct lattice vectors reciprocal lattice vectors 19.878398184 -0.000000000 -0.209099759 0.050356801 -0.062279872 0.004842352 9.939199092 8.028275978 -0.104549875 -0.000000000 0.124559744 -0.000000000 -0.918948890 0.000000000 9.556373837 0.001101840 -0.000000000 0.104748156 length of vectors 19.879497908 12.777003735 9.600455613 0.080237387 0.124559744 0.104753951 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.474E-05 0.547E+02 0.126E+03 -.220E-05 -.551E+02 0.482E+00 0.771E-12 0.392E+00 0.355E-02 0.241E-07 0.147E-02 0.126E+03 -.474E-05 -.547E+02 -.126E+03 0.220E-05 0.551E+02 -.482E+00 -.771E-12 -.392E+00 -.355E-02 -.241E-07 -.147E-02 -.140E+03 0.981E-06 0.608E+02 0.139E+03 0.224E-05 -.611E+02 0.629E+00 0.507E-12 0.258E+00 0.594E-03 -.320E-07 0.540E-03 0.140E+03 -.981E-06 -.608E+02 -.139E+03 -.224E-05 0.611E+02 -.629E+00 -.507E-12 -.258E+00 -.594E-03 0.320E-07 -.540E-03 -.352E+02 -.741E+02 -.649E+02 0.346E+02 0.736E+02 0.654E+02 0.543E+00 0.529E+00 -.397E+00 0.390E-03 0.473E-03 -.329E-02 0.352E+02 -.741E+02 0.649E+02 -.346E+02 0.736E+02 -.654E+02 -.543E+00 0.529E+00 0.397E+00 -.390E-03 0.473E-03 0.329E-02 0.352E+02 0.741E+02 0.649E+02 -.346E+02 -.736E+02 -.654E+02 -.543E+00 -.529E+00 0.397E+00 -.390E-03 -.473E-03 0.329E-02 -.352E+02 0.741E+02 -.649E+02 0.346E+02 -.736E+02 0.654E+02 0.543E+00 -.529E+00 -.397E+00 0.390E-03 -.473E-03 -.329E-02 -.889E-11 -.118E-12 -.786E-12 0.369E-13 -.474E-12 0.957E-12 -.323E-25 0.982E-26 0.103E-24 -.746E-12 0.279E-12 -.847E-12 -.416E-13 -.101E-13 -.309E-14 0.564E-12 -.479E-13 -.420E-12 -.194E-25 -.151E-25 0.000E+00 0.205E-11 -.177E-13 0.716E-12 -.224E-13 0.887E-14 -.342E-13 -.272E-13 -.136E-12 0.400E-13 -.181E-24 0.162E-24 0.207E-24 -.164E-12 -.819E-12 -.194E-11 0.264E-11 0.944E-12 -.198E-11 0.412E-12 0.238E-12 0.521E-13 -.155E-24 -.358E-24 0.207E-24 -.966E-13 0.113E-11 -.450E-12 -.111E+01 0.531E+00 0.212E+01 0.111E+01 -.356E+00 -.249E+01 0.751E-02 -.151E+00 0.359E+00 -.108E-03 -.117E-03 0.761E-03 0.111E+01 0.531E+00 -.212E+01 -.111E+01 -.356E+00 0.249E+01 -.751E-02 -.151E+00 -.359E+00 0.108E-03 -.117E-03 -.761E-03 0.111E+01 -.531E+00 -.212E+01 -.111E+01 0.356E+00 0.249E+01 -.751E-02 0.151E+00 -.359E+00 0.108E-03 0.117E-03 -.761E-03 -.111E+01 -.531E+00 0.212E+01 0.111E+01 0.356E+00 -.249E+01 0.751E-02 0.151E+00 0.359E+00 -.108E-03 0.117E-03 0.761E-03 -.543E+02 0.357E+01 -.556E+01 0.534E+02 -.552E+01 0.614E+01 0.939E+00 0.197E+01 -.611E+00 -.196E-03 -.252E-02 0.113E-02 0.543E+02 0.357E+01 0.556E+01 -.534E+02 -.552E+01 -.614E+01 -.939E+00 0.197E+01 0.611E+00 0.196E-03 -.252E-02 -.113E-02 0.543E+02 -.357E+01 0.556E+01 -.534E+02 0.552E+01 -.614E+01 -.939E+00 -.197E+01 0.611E+00 0.196E-03 0.252E-02 -.113E-02 -.543E+02 -.357E+01 -.556E+01 0.534E+02 0.552E+01 0.614E+01 0.939E+00 -.197E+01 -.611E+00 -.196E-03 0.252E-02 0.113E-02 0.513E+02 -.358E+01 0.115E+02 -.539E+02 0.505E+01 -.114E+02 0.248E+01 -.146E+01 -.101E+00 0.839E-03 0.521E-03 -.350E-03 -.513E+02 -.358E+01 -.115E+02 0.539E+02 0.505E+01 0.114E+02 -.248E+01 -.146E+01 0.101E+00 -.839E-03 0.521E-03 0.350E-03 -.513E+02 0.358E+01 -.115E+02 0.539E+02 -.505E+01 0.114E+02 -.248E+01 0.146E+01 0.101E+00 -.839E-03 -.521E-03 0.350E-03 0.513E+02 0.358E+01 0.115E+02 -.539E+02 -.505E+01 -.114E+02 0.248E+01 0.146E+01 -.101E+00 0.839E-03 -.521E-03 -.350E-03 0.119E+02 -.217E-05 -.558E+02 -.123E+02 -.615E-06 0.560E+02 0.385E+00 -.448E-12 -.228E+00 0.260E-03 0.368E-07 0.567E-02 -.119E+02 0.217E-05 0.558E+02 0.123E+02 0.615E-06 -.560E+02 -.385E+00 0.448E-12 0.228E+00 -.260E-03 -.368E-07 -.567E-02 0.350E+02 -.556E-06 0.742E+02 -.356E+02 0.243E-05 -.747E+02 0.601E+00 0.909E-12 0.462E+00 0.416E-03 -.422E-07 -.604E-03 -.350E+02 0.556E-06 -.742E+02 0.356E+02 -.243E-05 0.747E+02 -.601E+00 -.909E-12 -.462E+00 -.416E-03 0.422E-07 0.604E-03 0.209E+02 -.815E+02 0.307E+02 -.212E+02 0.817E+02 -.312E+02 0.243E+00 -.178E+00 0.393E+00 -.198E-02 0.435E-03 -.995E-03 -.209E+02 -.815E+02 -.307E+02 0.212E+02 0.817E+02 0.312E+02 -.243E+00 -.178E+00 -.393E+00 0.197E-02 0.435E-03 0.995E-03 -.209E+02 0.815E+02 -.307E+02 0.212E+02 -.817E+02 0.312E+02 -.243E+00 0.178E+00 -.393E+00 0.198E-02 -.435E-03 0.995E-03 0.209E+02 0.815E+02 0.307E+02 -.212E+02 -.817E+02 -.312E+02 0.243E+00 0.178E+00 0.393E+00 -.197E-02 -.435E-03 -.995E-03 0.241E+02 -.227E+03 0.997E+02 -.340E+02 0.262E+03 -.120E+03 0.100E+02 -.354E+02 0.202E+02 -.108E-02 -.162E-02 -.913E-04 -.241E+02 -.227E+03 -.997E+02 0.340E+02 0.262E+03 0.120E+03 -.100E+02 -.354E+02 -.202E+02 0.108E-02 -.162E-02 0.914E-04 -.241E+02 0.227E+03 -.997E+02 0.340E+02 -.262E+03 0.120E+03 -.100E+02 0.354E+02 -.202E+02 0.108E-02 0.162E-02 0.913E-04 0.241E+02 0.227E+03 0.997E+02 -.340E+02 -.262E+03 -.120E+03 0.100E+02 0.354E+02 0.202E+02 -.108E-02 0.162E-02 -.914E-04 0.956E+01 0.233E+03 0.113E+03 -.183E+02 -.269E+03 -.135E+03 0.880E+01 0.360E+02 0.222E+02 -.150E-02 -.178E-02 0.340E-02 -.956E+01 0.233E+03 -.113E+03 0.183E+02 -.269E+03 0.135E+03 -.880E+01 0.360E+02 -.222E+02 0.150E-02 -.178E-02 -.340E-02 -.956E+01 -.233E+03 -.113E+03 0.183E+02 0.269E+03 0.135E+03 -.880E+01 -.360E+02 -.222E+02 0.150E-02 0.178E-02 -.340E-02 0.956E+01 -.233E+03 0.113E+03 -.183E+02 0.269E+03 -.135E+03 0.880E+01 -.360E+02 0.222E+02 -.150E-02 0.178E-02 0.340E-02 0.351E+02 0.125E+02 -.235E+03 -.492E+02 -.143E+02 0.277E+03 0.141E+02 0.178E+01 -.412E+02 -.961E-03 -.110E-02 -.152E-02 -.351E+02 0.125E+02 0.235E+03 0.492E+02 -.143E+02 -.277E+03 -.141E+02 0.178E+01 0.412E+02 0.961E-03 -.110E-02 0.152E-02 -.351E+02 -.125E+02 0.235E+03 0.492E+02 0.143E+02 -.277E+03 -.141E+02 -.178E+01 0.412E+02 0.961E-03 0.110E-02 0.152E-02 0.351E+02 -.125E+02 -.235E+03 -.492E+02 0.143E+02 0.277E+03 0.141E+02 -.178E+01 -.412E+02 -.961E-03 0.110E-02 -.152E-02 -.122E+02 -.203E+03 0.997E+02 0.385E+01 0.237E+03 -.116E+03 0.844E+01 -.339E+02 0.164E+02 -.132E-02 -.108E-02 0.118E-02 0.122E+02 -.203E+03 -.997E+02 -.385E+01 0.237E+03 0.116E+03 -.844E+01 -.339E+02 -.164E+02 0.132E-02 -.108E-02 -.118E-02 0.122E+02 0.203E+03 -.997E+02 -.385E+01 -.237E+03 0.116E+03 -.844E+01 0.339E+02 -.164E+02 0.132E-02 0.108E-02 -.118E-02 -.122E+02 0.203E+03 0.997E+02 0.385E+01 -.237E+03 -.116E+03 0.844E+01 0.339E+02 0.164E+02 -.132E-02 0.108E-02 0.118E-02 0.790E+01 0.195E+03 0.104E+03 -.183E+02 -.227E+03 -.121E+03 0.104E+02 0.323E+02 0.165E+02 0.413E-03 0.274E-02 -.242E-03 -.790E+01 0.195E+03 -.104E+03 0.183E+02 -.227E+03 0.121E+03 -.104E+02 0.323E+02 -.165E+02 -.413E-03 0.274E-02 0.242E-03 -.790E+01 -.195E+03 -.104E+03 0.183E+02 0.227E+03 0.121E+03 -.104E+02 -.323E+02 -.165E+02 -.413E-03 -.274E-02 0.242E-03 0.790E+01 -.195E+03 0.104E+03 -.183E+02 0.227E+03 -.121E+03 0.104E+02 -.323E+02 0.165E+02 0.413E-03 -.274E-02 -.242E-03 0.258E+02 -.123E+02 -.223E+03 -.383E+02 0.139E+02 0.262E+03 0.125E+02 -.155E+01 -.388E+02 -.949E-03 -.608E-03 -.110E-02 -.258E+02 -.123E+02 0.223E+03 0.383E+02 0.139E+02 -.262E+03 -.125E+02 -.155E+01 0.388E+02 0.948E-03 -.608E-03 0.110E-02 -.258E+02 0.123E+02 0.223E+03 0.383E+02 -.139E+02 -.262E+03 -.125E+02 0.155E+01 0.388E+02 0.949E-03 0.608E-03 0.110E-02 0.258E+02 0.123E+02 -.223E+03 -.383E+02 -.139E+02 0.262E+03 0.125E+02 0.155E+01 -.388E+02 -.948E-03 0.608E-03 -.110E-02 -.247E+03 -.472E+02 -.115E+02 0.287E+03 0.536E+02 0.153E+02 -.404E+02 -.637E+01 -.383E+01 0.322E-02 -.148E-02 0.809E-03 0.247E+03 -.472E+02 0.115E+02 -.287E+03 0.536E+02 -.153E+02 0.404E+02 -.637E+01 0.383E+01 -.322E-02 -.148E-02 -.809E-03 0.247E+03 0.472E+02 0.115E+02 -.287E+03 -.536E+02 -.153E+02 0.404E+02 0.637E+01 0.383E+01 -.322E-02 0.148E-02 -.809E-03 -.247E+03 0.472E+02 -.115E+02 0.287E+03 -.536E+02 0.153E+02 -.404E+02 0.637E+01 -.383E+01 0.322E-02 0.148E-02 0.809E-03 -.278E+03 0.167E+02 -.157E+01 0.325E+03 -.183E+02 0.259E+01 -.469E+02 0.158E+01 -.106E+01 0.108E-02 -.350E-03 0.772E-04 0.278E+03 0.167E+02 0.157E+01 -.325E+03 -.183E+02 -.259E+01 0.469E+02 0.158E+01 0.106E+01 -.108E-02 -.350E-03 -.771E-04 0.278E+03 -.167E+02 0.157E+01 -.325E+03 0.183E+02 -.259E+01 0.469E+02 -.158E+01 0.106E+01 -.108E-02 0.350E-03 -.772E-04 -.278E+03 -.167E+02 -.157E+01 0.325E+03 0.183E+02 0.259E+01 -.469E+02 -.158E+01 -.106E+01 0.108E-02 0.350E-03 0.771E-04 -.111E+02 -.144E-05 -.122E+03 -.309E+01 0.245E-05 0.893E+02 0.142E+02 0.639E-10 0.325E+02 -.546E-02 0.144E-06 0.694E-02 0.111E+02 0.144E-05 0.122E+03 0.309E+01 -.245E-05 -.893E+02 -.142E+02 -.639E-10 -.325E+02 0.546E-02 -.144E-06 -.694E-02 0.999E+00 0.222E-05 -.110E+03 -.539E+01 -.208E-05 0.776E+02 0.438E+01 0.646E-10 0.329E+02 -.820E-03 0.112E-07 -.783E-03 -.999E+00 -.222E-05 0.110E+03 0.539E+01 0.208E-05 -.776E+02 -.438E+01 -.646E-10 -.329E+02 0.820E-03 -.112E-07 0.783E-03 0.260E+02 0.532E+02 -.108E+01 -.310E+02 -.212E+02 -.917E+01 0.495E+01 -.320E+02 0.103E+02 0.766E-03 0.627E-03 -.274E-02 -.260E+02 0.532E+02 0.108E+01 0.310E+02 -.212E+02 0.917E+01 -.495E+01 -.320E+02 -.103E+02 -.766E-03 0.627E-03 0.274E-02 -.260E+02 -.532E+02 0.108E+01 0.310E+02 0.212E+02 0.917E+01 -.495E+01 0.320E+02 -.103E+02 -.766E-03 -.627E-03 0.274E-02 0.260E+02 -.532E+02 -.108E+01 -.310E+02 0.212E+02 -.917E+01 0.495E+01 0.320E+02 0.103E+02 0.766E-03 -.627E-03 -.274E-02 0.188E+02 -.106E+03 0.157E+03 -.536E+02 0.998E+02 -.175E+03 0.348E+02 0.664E+01 0.188E+02 -.745E-03 -.986E-03 -.133E-02 -.188E+02 -.106E+03 -.157E+03 0.536E+02 0.998E+02 0.175E+03 -.348E+02 0.664E+01 -.188E+02 0.745E-03 -.986E-03 0.133E-02 -.188E+02 0.106E+03 -.157E+03 0.536E+02 -.998E+02 0.175E+03 -.348E+02 -.664E+01 -.188E+02 0.745E-03 0.986E-03 0.133E-02 0.188E+02 0.106E+03 0.157E+03 -.536E+02 -.998E+02 -.175E+03 0.348E+02 -.664E+01 0.188E+02 -.745E-03 0.986E-03 -.133E-02 0.223E+02 0.105E+03 0.111E+03 -.593E+02 -.924E+02 -.114E+03 0.370E+02 -.123E+02 0.274E+01 0.133E-02 0.737E-03 -.468E-02 -.223E+02 0.105E+03 -.111E+03 0.593E+02 -.924E+02 0.114E+03 -.370E+02 -.123E+02 -.274E+01 -.133E-02 0.737E-03 0.468E-02 -.223E+02 -.105E+03 -.111E+03 0.593E+02 0.924E+02 0.114E+03 -.370E+02 0.123E+02 -.274E+01 -.133E-02 -.737E-03 0.468E-02 0.223E+02 -.105E+03 0.111E+03 -.593E+02 0.924E+02 -.114E+03 0.370E+02 0.123E+02 0.274E+01 0.133E-02 -.737E-03 -.468E-02 -.168E+02 0.344E+02 -.289E+02 0.380E+02 -.123E+02 0.419E+02 -.212E+02 -.222E+02 -.130E+02 0.102E-02 -.109E-02 0.386E-02 0.168E+02 0.344E+02 0.289E+02 -.380E+02 -.123E+02 -.419E+02 0.212E+02 -.222E+02 0.130E+02 -.102E-02 -.109E-02 -.386E-02 0.168E+02 -.344E+02 0.289E+02 -.380E+02 0.123E+02 -.419E+02 0.212E+02 0.222E+02 0.130E+02 -.102E-02 0.109E-02 -.386E-02 -.168E+02 -.344E+02 -.289E+02 0.380E+02 0.123E+02 0.419E+02 -.212E+02 0.222E+02 -.130E+02 0.102E-02 0.109E-02 0.386E-02 0.337E+02 0.322E-05 -.522E+02 -.619E+02 0.375E-07 0.293E+02 0.282E+02 0.451E-10 0.229E+02 0.202E-02 -.827E-08 -.262E-02 -.337E+02 -.322E-05 0.522E+02 0.619E+02 -.375E-07 -.293E+02 -.282E+02 -.451E-10 -.229E+02 -.202E-02 0.827E-08 0.262E-02 -.734E+02 0.168E-05 -.366E+02 0.813E+02 0.544E-06 0.381E+02 -.790E+01 -.276E-11 -.140E+01 -.111E-05 0.133E-07 0.818E-03 0.734E+02 -.168E-05 0.366E+02 -.813E+02 -.544E-06 -.381E+02 0.790E+01 0.276E-11 0.140E+01 0.111E-05 -.133E-07 -.818E-03 0.309E+02 -.263E-06 -.939E+02 -.349E+02 0.411E-06 0.101E+03 0.398E+01 -.147E-10 -.750E+01 -.293E-04 0.149E-07 0.552E-03 -.309E+02 0.263E-06 0.939E+02 0.349E+02 -.411E-06 -.101E+03 -.398E+01 0.147E-10 0.750E+01 0.293E-04 -.149E-07 -.552E-03 -.534E+02 -.106E-05 -.389E+02 0.602E+02 -.183E-06 0.417E+02 -.680E+01 -.548E-11 -.278E+01 -.366E-04 0.324E-09 -.201E-03 0.534E+02 0.106E-05 0.389E+02 -.602E+02 0.183E-06 -.417E+02 0.680E+01 0.548E-11 0.278E+01 0.366E-04 -.325E-09 0.201E-03 0.480E+02 -.613E-07 -.900E+02 -.531E+02 0.635E-07 0.968E+02 0.517E+01 -.131E-10 -.668E+01 0.148E-03 0.736E-09 -.241E-03 -.480E+02 0.613E-07 0.900E+02 0.531E+02 -.635E-07 -.968E+02 -.517E+01 0.131E-10 0.668E+01 -.148E-03 -.737E-09 0.241E-03 -.362E+02 0.273E+02 -.490E+02 0.406E+02 -.292E+02 0.542E+02 -.440E+01 0.191E+01 -.518E+01 -.218E-03 0.207E-03 -.523E-03 0.362E+02 0.273E+02 0.490E+02 -.406E+02 -.292E+02 -.542E+02 0.440E+01 0.191E+01 0.518E+01 0.218E-03 0.207E-03 0.523E-03 0.362E+02 -.273E+02 0.490E+02 -.406E+02 0.292E+02 -.542E+02 0.440E+01 -.191E+01 0.518E+01 0.218E-03 -.207E-03 0.523E-03 -.362E+02 -.273E+02 -.490E+02 0.406E+02 0.292E+02 0.542E+02 -.440E+01 -.191E+01 -.518E+01 -.218E-03 -.207E-03 -.523E-03 0.414E+02 0.656E+02 0.188E+02 -.456E+02 -.717E+02 -.206E+02 0.418E+01 0.614E+01 0.181E+01 -.310E-03 -.663E-04 -.416E-03 -.414E+02 0.656E+02 -.188E+02 0.456E+02 -.717E+02 0.206E+02 -.418E+01 0.614E+01 -.181E+01 0.310E-03 -.663E-04 0.416E-03 -.414E+02 -.656E+02 -.188E+02 0.456E+02 0.717E+02 0.206E+02 -.418E+01 -.614E+01 -.181E+01 0.310E-03 0.663E-04 0.416E-03 0.414E+02 -.656E+02 0.188E+02 -.456E+02 0.717E+02 -.206E+02 0.418E+01 -.614E+01 0.181E+01 -.310E-03 0.663E-04 -.416E-03 -.629E+02 -.188E+02 0.460E+02 0.699E+02 0.185E+02 -.495E+02 -.699E+01 0.291E+00 0.348E+01 -.378E-03 -.125E-03 0.155E-03 0.629E+02 -.188E+02 -.460E+02 -.699E+02 0.185E+02 0.495E+02 0.699E+01 0.291E+00 -.348E+01 0.378E-03 -.125E-03 -.155E-03 0.629E+02 0.188E+02 -.460E+02 -.699E+02 -.185E+02 0.495E+02 0.699E+01 -.291E+00 -.348E+01 0.378E-03 0.125E-03 -.155E-03 -.629E+02 0.188E+02 0.460E+02 0.699E+02 -.185E+02 -.495E+02 -.699E+01 -.291E+00 0.348E+01 -.378E-03 0.125E-03 0.155E-03 -.181E+02 -.452E+02 -.242E+02 0.193E+02 0.487E+02 0.311E+02 -.119E+01 -.352E+01 -.692E+01 -.979E-04 -.417E-03 -.972E-04 0.181E+02 -.452E+02 0.242E+02 -.193E+02 0.487E+02 -.311E+02 0.119E+01 -.352E+01 0.692E+01 0.979E-04 -.417E-03 0.972E-04 0.181E+02 0.452E+02 0.242E+02 -.193E+02 -.487E+02 -.311E+02 0.119E+01 0.352E+01 0.692E+01 0.979E-04 0.417E-03 0.972E-04 -.181E+02 0.452E+02 -.242E+02 0.193E+02 -.487E+02 0.311E+02 -.119E+01 0.352E+01 -.692E+01 -.979E-04 0.417E-03 -.972E-04 -.525E+02 0.259E+02 0.652E+02 0.581E+02 -.261E+02 -.716E+02 -.555E+01 0.195E+00 0.631E+01 -.854E-04 -.882E-04 -.445E-03 0.525E+02 0.259E+02 -.652E+02 -.581E+02 -.261E+02 0.716E+02 0.555E+01 0.195E+00 -.631E+01 0.855E-04 -.882E-04 0.445E-03 0.525E+02 -.259E+02 -.652E+02 -.581E+02 0.261E+02 0.716E+02 0.555E+01 -.195E+00 -.631E+01 0.854E-04 0.882E-04 0.445E-03 -.525E+02 -.259E+02 0.652E+02 0.581E+02 0.261E+02 -.716E+02 -.555E+01 -.195E+00 0.631E+01 -.855E-04 0.882E-04 -.445E-03 -.321E+02 0.516E+02 -.237E+02 0.350E+02 -.558E+02 0.300E+02 -.283E+01 0.419E+01 -.625E+01 0.561E-04 0.627E-04 -.646E-03 0.321E+02 0.516E+02 0.237E+02 -.350E+02 -.558E+02 -.300E+02 0.283E+01 0.419E+01 0.625E+01 -.561E-04 0.628E-04 0.646E-03 0.321E+02 -.516E+02 0.237E+02 -.350E+02 0.558E+02 -.300E+02 0.283E+01 -.419E+01 0.625E+01 -.561E-04 -.627E-04 0.646E-03 -.321E+02 -.516E+02 -.237E+02 0.350E+02 0.558E+02 0.300E+02 -.283E+01 -.419E+01 -.625E+01 0.561E-04 -.628E-04 -.646E-03 -.335E+01 0.800E+02 -.289E+01 0.411E+01 -.876E+02 0.228E+01 -.803E+00 0.766E+01 0.602E+00 -.217E-05 0.453E-04 0.454E-03 0.335E+01 0.800E+02 0.289E+01 -.411E+01 -.876E+02 -.228E+01 0.803E+00 0.766E+01 -.602E+00 0.216E-05 0.453E-04 -.454E-03 0.335E+01 -.800E+02 0.289E+01 -.411E+01 0.876E+02 -.228E+01 0.803E+00 -.766E+01 -.602E+00 0.217E-05 -.453E-04 -.454E-03 -.335E+01 -.800E+02 -.289E+01 0.411E+01 0.876E+02 0.228E+01 -.803E+00 -.766E+01 0.602E+00 -.216E-05 -.453E-04 0.454E-03 0.464E+02 -.994E+01 0.212E+02 -.532E+02 0.117E+02 -.250E+02 0.677E+01 -.173E+01 0.382E+01 -.424E-04 -.536E-04 0.454E-03 -.464E+02 -.994E+01 -.212E+02 0.532E+02 0.117E+02 0.250E+02 -.677E+01 -.173E+01 -.382E+01 0.424E-04 -.536E-04 -.454E-03 -.464E+02 0.994E+01 -.212E+02 0.532E+02 -.117E+02 0.250E+02 -.677E+01 0.173E+01 -.382E+01 0.424E-04 0.536E-04 -.454E-03 0.464E+02 0.994E+01 0.212E+02 -.532E+02 -.117E+02 -.250E+02 0.677E+01 0.173E+01 0.382E+01 -.424E-04 0.536E-04 0.454E-03 -.593E+02 0.135E-05 0.158E+02 0.664E+02 0.175E-06 -.183E+02 -.706E+01 0.486E-11 0.247E+01 0.128E-03 -.116E-08 -.332E-03 0.593E+02 -.135E-05 -.158E+02 -.664E+02 -.175E-06 0.183E+02 0.706E+01 -.486E-11 -.247E+01 -.128E-03 0.116E-08 0.332E-03 0.134E+02 -.392E-07 -.801E+02 -.138E+02 -.122E-07 0.883E+02 0.427E+00 -.160E-10 -.814E+01 0.456E-04 0.162E-08 0.641E-04 -.134E+02 0.392E-07 0.801E+02 0.138E+02 0.122E-07 -.883E+02 -.427E+00 0.160E-10 0.814E+01 -.456E-04 -.162E-08 -.641E-04 ----------------------------------------------------------------------------------------------- -.103E-09 -.119E-09 0.285E-09 0.163E-12 0.445E-12 0.995E-13 0.799E-14 -.153E-13 -.178E-14 0.381E-11 0.189E-10 -.938E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41925 0.00000 3.86505 0.004799 -0.000000 -0.005194 5.54020 0.00000 5.48223 -0.004799 0.000000 0.005194 2.93946 0.00000 8.87474 0.001852 0.000000 0.006374 16.01999 0.00000 0.47254 -0.001852 -0.000000 -0.006374 22.98832 4.93656 7.79417 0.000735 0.003900 -0.000293 15.84952 4.93656 1.34400 -0.000735 0.003900 0.000293 5.91032 3.09171 1.44855 -0.000735 -0.003900 0.000293 13.04912 3.09171 7.89872 0.000735 -0.003900 -0.000293 9.47972 0.00000 4.67364 -0.000000 -0.000000 0.000000 0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.51013 4.01414 4.72591 -0.000000 -0.000000 0.000000 14.44932 4.01414 4.62136 -0.000000 -0.000000 0.000000 19.68462 4.01710 2.14622 -0.001409 -0.001604 -0.006350 19.15323 4.01710 6.99196 0.001409 -0.001604 0.006350 9.21403 4.01117 7.09651 0.001409 0.001604 0.006350 9.74542 4.01117 2.25077 -0.001409 0.001604 -0.006350 21.31372 5.27983 4.72101 0.015594 0.020603 -0.010373 17.52412 5.27983 4.41716 -0.015594 0.020603 0.010373 7.58492 2.74845 4.52171 -0.015594 -0.020603 0.010373 11.37453 2.74845 4.82556 0.015594 -0.020603 -0.010373 17.03112 2.74712 9.25046 -0.031789 -0.001356 0.017214 21.80673 2.74712 -0.11228 0.031789 -0.001356 -0.017214 11.86753 5.28116 -0.00773 0.031789 0.001356 -0.017214 7.09192 5.28116 9.35501 -0.031789 0.001356 0.017214 3.88906 0.00000 2.56640 -0.004049 0.000000 0.004818 15.07039 0.00000 6.78087 0.004049 -0.000000 -0.004818 2.26344 0.00000 5.79852 -0.009240 0.000000 0.002647 16.69601 0.00000 3.54875 0.009240 -0.000000 -0.002647 23.39053 6.24103 1.02517 0.010864 -0.006112 0.003211 15.44732 6.24103 8.11301 -0.010864 -0.006112 -0.003211 5.50812 1.78725 8.21756 -0.010864 0.006112 -0.003211 13.45133 1.78725 1.12972 0.010864 0.006112 0.003211 20.42374 3.85956 8.57498 -0.014382 0.014558 -0.011169 18.41411 3.85956 0.56320 0.014382 0.014558 0.011169 8.47491 4.16871 0.66775 0.014382 -0.014558 0.011169 10.48454 4.16871 8.67953 -0.014382 -0.014558 -0.011169 20.90363 4.16991 3.83250 -0.011009 -0.010576 -0.002147 17.93421 4.16991 5.30567 0.011009 -0.010576 0.002147 7.99501 3.85836 5.41022 0.011009 0.010576 0.002147 10.96444 3.85836 3.93705 -0.011009 0.010576 -0.002147 20.73760 5.09718 6.06735 -0.015536 -0.002729 -0.003033 18.10024 5.09718 3.07082 0.015536 -0.002729 0.003033 8.16104 2.93110 3.17537 0.015536 0.002729 0.003033 10.79840 2.93110 6.17190 -0.015536 0.002729 -0.003033 20.86779 6.59175 4.12984 0.006583 -0.005679 0.003701 17.97006 6.59175 5.00833 -0.006583 -0.005679 -0.003701 8.03086 1.43653 5.11288 -0.006583 0.005679 -0.003701 10.92859 1.43653 4.23439 0.006583 0.005679 0.003701 20.37215 1.44733 8.86942 -0.005173 -0.004952 0.003692 18.46570 1.44733 0.26875 0.005173 -0.004952 -0.003692 8.52650 6.58095 0.37330 0.005173 0.004952 -0.003692 10.43295 6.58095 8.97397 -0.005173 0.004952 0.003692 21.27243 2.94840 1.26655 -0.020709 0.007225 0.018985 17.56541 2.94840 7.87163 0.020709 0.007225 -0.018985 7.62622 5.07987 7.97618 0.020709 -0.007225 -0.018985 11.33323 5.07987 1.37110 -0.020709 -0.007225 0.018985 22.80107 5.35115 4.81962 -0.004858 0.002227 -0.001636 16.03678 5.35115 4.31856 0.004858 0.002227 0.001636 6.09758 2.67713 4.42311 0.004858 -0.002227 0.001636 12.86187 2.67713 4.92417 -0.004858 -0.002227 -0.001636 3.39862 2.69362 0.11614 0.012615 -0.002659 -0.002141 15.56083 2.69362 9.23114 -0.012615 -0.002659 0.002141 25.50003 5.33466 9.12659 -0.012615 0.002659 0.002141 13.33782 5.33466 0.01159 0.012615 0.002659 -0.002141 0.72328 0.00000 1.95142 -0.003634 -0.000000 -0.025313 18.23617 0.00000 7.39585 0.003634 0.000000 0.025313 10.00572 0.00000 6.63530 -0.013066 0.000000 0.005336 8.95373 0.00000 2.71197 0.013066 -0.000000 -0.005336 3.65189 2.74909 6.12296 -0.005905 -0.007931 0.001904 15.30756 2.74909 3.22432 0.005905 -0.007931 -0.001904 25.24676 5.27918 3.11977 0.005905 0.007931 -0.001904 13.59109 5.27918 6.01841 -0.005905 0.007931 0.001904 20.40364 5.84185 1.49269 0.008192 -0.011568 -0.004661 18.43421 5.84185 7.64548 -0.008192 -0.011568 0.004661 8.49501 2.18643 7.75003 -0.008192 0.011568 0.004661 10.46444 2.18643 1.59724 0.008192 0.011568 -0.004661 19.82172 2.21220 6.19488 -0.004176 0.001991 0.004570 19.01613 2.21220 2.94329 0.004176 0.001991 -0.004570 9.07693 5.81607 3.04784 0.004176 -0.001991 -0.004570 9.88252 5.81607 6.29943 -0.004176 -0.001991 0.004570 3.60253 2.99423 3.19541 0.004562 -0.002870 0.003751 15.35692 2.99423 6.15186 -0.004562 -0.002870 -0.003751 25.29612 5.03405 6.04731 -0.004562 0.002870 -0.003751 13.54173 5.03405 3.09086 0.004562 0.002870 0.003751 12.28903 0.00000 7.89652 -0.003807 -0.000000 -0.009515 6.67042 0.00000 1.45075 0.003807 0.000000 0.009515 1.68854 0.00000 2.13913 0.003511 0.000000 0.001254 17.27091 0.00000 7.20814 -0.003511 -0.000000 -0.001254 0.27919 0.00000 2.81529 -0.000938 0.000000 0.008006 18.68026 0.00000 6.53198 0.000938 -0.000000 -0.008006 10.92496 0.00000 7.02799 0.005250 -0.000000 -0.001064 8.03449 0.00000 2.31929 -0.005250 0.000000 0.001064 9.41506 0.00000 7.40701 0.005487 -0.000000 -0.010239 9.54438 0.00000 1.94027 -0.005487 0.000000 0.010239 4.27398 2.45505 6.85643 0.006790 -0.008395 0.003600 14.68547 2.45505 2.49085 -0.006790 -0.008395 -0.003600 24.62467 5.57322 2.38630 -0.006790 0.008395 -0.003600 14.21318 5.57322 6.75188 0.006790 0.008395 0.003600 3.12296 1.94051 5.89770 0.001951 -0.000853 -0.004150 15.83649 1.94051 3.44958 -0.001951 -0.000853 0.004150 25.77569 6.08776 3.34503 -0.001951 0.000853 0.004150 13.06216 6.08776 5.79315 0.001951 0.000853 -0.004150 21.29971 5.80777 1.07428 0.000481 0.001678 -0.014891 17.53814 5.80777 8.06390 -0.000481 0.001678 0.014891 7.59894 2.22051 8.16845 -0.000481 -0.001678 0.014891 11.36051 2.22051 1.17883 0.000481 -0.001678 -0.014891 20.57552 6.28074 2.36152 -0.005067 0.019287 0.000506 18.26233 6.28074 6.77665 0.005067 0.019287 -0.000506 8.32313 1.74754 6.88120 0.005067 -0.019287 -0.000506 10.63632 1.74754 2.46607 -0.005067 -0.019287 0.000506 20.48334 2.18473 5.47987 0.004560 0.010449 -0.022642 18.35451 2.18473 3.65830 -0.004560 0.010449 0.022642 8.41531 5.84355 3.76285 -0.004560 -0.010449 0.022642 10.54414 5.84355 5.58442 0.004560 -0.010449 -0.022642 20.19153 1.69760 6.94926 0.018984 -0.001434 0.007497 18.64632 1.69760 2.18892 -0.018984 -0.001434 -0.007497 8.70712 6.33067 2.29347 -0.018984 0.001434 -0.007497 10.25233 6.33067 7.05381 0.018984 0.001434 0.007497 3.69682 2.01254 3.11217 -0.008998 0.004707 0.003239 15.26263 2.01254 6.23510 0.008998 0.004707 -0.003239 25.20183 6.01574 6.13055 0.008998 -0.004707 -0.003239 13.63601 6.01574 3.00762 -0.008998 -0.004707 0.003239 22.63982 3.19609 2.51012 0.004465 0.005755 -0.000172 16.19803 3.19609 6.62806 -0.004465 0.005755 0.000172 6.25883 4.83219 6.73261 -0.004465 -0.005755 0.000172 12.70062 4.83219 2.61467 0.004465 -0.005755 -0.000172 13.23551 0.00000 7.59690 -0.000639 -0.000000 -0.001317 5.72394 0.00000 1.75038 0.000639 0.000000 0.001317 12.26543 0.00000 8.87706 -0.000595 0.000000 0.004211 6.69402 0.00000 0.47022 0.000595 -0.000000 -0.004211 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7434815591 eV energy without entropy= -689.7434815591 energy(sigma->0) = -689.74348156 d Force = 0.5307641E-03[ 0.206E-03, 0.855E-03] d Energy = 0.5188614E-03 0.119E-04 d Force = 0.3654596E+00[ 0.362E+00, 0.368E+00] d Ewald = 0.3610978E+00 0.436E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.1847759E-03 (-0.1965589E-02) number of electron 560.0000021 magnetization augmentation part 35.0931100 magnetization free energy = -0.677365761084E+03 energy without entropy= -0.677365761084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3897901E-04 (-0.4803534E-04) number of electron 560.0000021 magnetization augmentation part 35.0930244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0452 1.0452 free energy = -0.677365800063E+03 energy without entropy= -0.677365800063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4820045E-05 (-0.8468311E-06) number of electron 560.0000021 magnetization augmentation part 35.0930244 magnetization free energy = -0.677365795243E+03 energy without entropy= -0.677365795243E+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 -35.4898 2 -35.4898 3 -35.1084 4 -35.1084 5 -35.0336 6 -35.0336 7 -35.0336 8 -35.0336 9 -39.1182 10 -39.1583 11 -39.0390 12 -39.0390 13 -39.0328 14 -39.0328 15 -39.0328 16 -39.0328 17 -95.1356 18 -95.1356 19 -95.1356 20 -95.1356 21 -94.8380 22 -94.8379 23 -94.8380 24 -94.8379 25 -93.8676 26 -93.8676 27 -93.3264 28 -93.3264 29 -93.2279 30 -93.2279 31 -93.2279 32 -93.2279 33 -74.4040 34 -74.4040 35 -74.4040 36 -74.4040 37 -74.6363 38 -74.6363 39 -74.6363 40 -74.6363 41 -74.6208 42 -74.6208 43 -74.6208 44 -74.6208 45 -74.8145 46 -74.8145 47 -74.8145 48 -74.8145 49 -74.5698 50 -74.5698 51 -74.5698 52 -74.5698 53 -74.5050 54 -74.5050 55 -74.5050 56 -74.5050 57 -74.7052 58 -74.7052 59 -74.7052 60 -74.7052 61 -74.1618 62 -74.1618 63 -74.1618 64 -74.1618 65 -75.2018 66 -75.2018 67 -74.8712 68 -74.8712 69 -75.0979 70 -75.0979 71 -75.0979 72 -75.0979 73 -74.8318 74 -74.8318 75 -74.8318 76 -74.8318 77 -75.3566 78 -75.3566 79 -75.3566 80 -75.3566 81 -75.1094 82 -75.1094 83 -75.1094 84 -75.1094 85 -75.0589 86 -75.0589 87 -38.7188 88 -38.7188 89 -39.1269 90 -39.1269 91 -38.0201 92 -38.0201 93 -38.9462 94 -38.9462 95 -38.2511 96 -38.2511 97 -38.2511 98 -38.2511 99 -38.5671 100 -38.5671 101 -38.5671 102 -38.5671 103 -38.2210 104 -38.2210 105 -38.2210 106 -38.2210 107 -38.4765 108 -38.4765 109 -38.4765 110 -38.4765 111 -39.1080 112 -39.1080 113 -39.1080 114 -39.1080 115 -38.8322 116 -38.8321 117 -38.8322 118 -38.8321 119 -38.5998 120 -38.5998 121 -38.5998 122 -38.5998 123 -38.4533 124 -38.4534 125 -38.4533 126 -38.4534 127 -38.5665 128 -38.5665 129 -38.7349 130 -38.7349 E-fermi : -0.2356 XC(G=0): -8.5451 alpha+bet : -7.7328 Fermi energy: -0.2356479885 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2071 2.00000 2 -28.2071 2.00000 3 -27.8440 2.00000 4 -27.8439 2.00000 5 -27.7641 2.00000 6 -27.7641 2.00000 7 -27.7578 2.00000 8 -27.7578 2.00000 9 -23.5631 2.00000 10 -23.5544 2.00000 11 -23.4970 2.00000 12 -23.4942 2.00000 13 -23.2508 2.00000 14 -23.2451 2.00000 15 -23.1903 2.00000 16 -23.1858 2.00000 17 -20.1205 2.00000 18 -20.0896 2.00000 19 -20.0678 2.00000 20 -20.0360 2.00000 21 -19.9234 2.00000 22 -19.9016 2.00000 23 -19.8869 2.00000 24 -19.8847 2.00000 25 -19.8532 2.00000 26 -19.8313 2.00000 27 -19.7864 2.00000 28 -19.7845 2.00000 29 -19.7122 2.00000 30 -19.7089 2.00000 31 -19.6761 2.00000 32 -19.6686 2.00000 33 -19.6605 2.00000 34 -19.6516 2.00000 35 -19.6408 2.00000 36 -19.6288 2.00000 37 -19.4138 2.00000 38 -19.3748 2.00000 39 -19.3680 2.00000 40 -19.3568 2.00000 41 -19.3243 2.00000 42 -19.3242 2.00000 43 -19.3017 2.00000 44 -19.2980 2.00000 45 -19.2877 2.00000 46 -19.2809 2.00000 47 -19.2254 2.00000 48 -19.2171 2.00000 49 -19.1928 2.00000 50 -19.1537 2.00000 51 -19.0960 2.00000 52 -19.0763 2.00000 53 -19.0712 2.00000 54 -19.0569 2.00000 55 -19.0120 2.00000 56 -19.0093 2.00000 57 -19.0092 2.00000 58 -18.9907 2.00000 59 -18.9506 2.00000 60 -18.9303 2.00000 61 -18.8933 2.00000 62 -18.8697 2.00000 63 -13.5269 2.00000 64 -13.5255 2.00000 65 -12.9829 2.00000 66 -12.9777 2.00000 67 -12.9103 2.00000 68 -12.9080 2.00000 69 -12.8459 2.00000 70 -12.8431 2.00000 71 -11.7088 2.00000 72 -11.7084 2.00000 73 -11.7083 2.00000 74 -11.7069 2.00000 75 -11.6814 2.00000 76 -11.6813 2.00000 77 -11.3796 2.00000 78 -11.3739 2.00000 79 -11.3525 2.00000 80 -11.3518 2.00000 81 -11.3460 2.00000 82 -11.3446 2.00000 83 -11.3322 2.00000 84 -11.3311 2.00000 85 -11.3062 2.00000 86 -11.3044 2.00000 87 -11.2792 2.00000 88 -11.2750 2.00000 89 -11.2527 2.00000 90 -11.2499 2.00000 91 -11.2494 2.00000 92 -11.2473 2.00000 93 -11.2381 2.00000 94 -11.2359 2.00000 95 -9.6007 2.00000 96 -9.4320 2.00000 97 -9.3940 2.00000 98 -9.2284 2.00000 99 -9.2258 2.00000 100 -8.9888 2.00000 101 -8.9792 2.00000 102 -8.8292 2.00000 103 -8.1632 2.00000 104 -8.0231 2.00000 105 -7.9624 2.00000 106 -7.8696 2.00000 107 -7.8516 2.00000 108 -7.8203 2.00000 109 -7.7770 2.00000 110 -7.7494 2.00000 111 -7.7443 2.00000 112 -7.6576 2.00000 113 -7.6351 2.00000 114 -7.6045 2.00000 115 -7.6025 2.00000 116 -7.5814 2.00000 117 -7.5374 2.00000 118 -7.4989 2.00000 119 -7.4680 2.00000 120 -7.4553 2.00000 121 -7.3890 2.00000 122 -7.3175 2.00000 123 -7.3024 2.00000 124 -7.1996 2.00000 125 -7.1324 2.00000 126 -7.1120 2.00000 127 -7.0952 2.00000 128 -7.0079 2.00000 129 -6.9173 2.00000 130 -6.8711 2.00000 131 -6.7788 2.00000 132 -6.7725 2.00000 133 -6.7461 2.00000 134 -6.7210 2.00000 135 -6.6767 2.00000 136 -6.6411 2.00000 137 -6.5150 2.00000 138 -6.5120 2.00000 139 -6.5107 2.00000 140 -6.3884 2.00000 141 -6.3653 2.00000 142 -6.3603 2.00000 143 -6.2411 2.00000 144 -6.2326 2.00000 145 -6.0807 2.00000 146 -6.0769 2.00000 147 -5.8887 2.00000 148 -5.8483 2.00000 149 -5.4988 2.00000 150 -5.4650 2.00000 151 -5.3195 2.00000 152 -5.2997 2.00000 153 -5.0966 2.00000 154 -5.0312 2.00000 155 -5.0269 2.00000 156 -4.9875 2.00000 157 -4.9647 2.00000 158 -4.8168 2.00000 159 -4.7332 2.00000 160 -4.7158 2.00000 161 -4.7101 2.00000 162 -4.6127 2.00000 163 -4.5825 2.00000 164 -4.5521 2.00000 165 -4.4801 2.00000 166 -4.4499 2.00000 167 -4.2935 2.00000 168 -4.2806 2.00000 169 -3.9386 2.00000 170 -3.8523 2.00000 171 -3.8309 2.00000 172 -3.7975 2.00000 173 -3.7599 2.00000 174 -3.7325 2.00000 175 -3.6560 2.00000 176 -3.6164 2.00000 177 -3.6144 2.00000 178 -3.5787 2.00000 179 -3.5412 2.00000 180 -3.4917 2.00000 181 -3.4032 2.00000 182 -3.3880 2.00000 183 -3.3821 2.00000 184 -3.3766 2.00000 185 -3.3356 2.00000 186 -3.3185 2.00000 187 -3.2964 2.00000 188 -3.2657 2.00000 189 -3.2595 2.00000 190 -3.2358 2.00000 191 -3.1817 2.00000 192 -3.1314 2.00000 193 -3.1146 2.00000 194 -3.0960 2.00000 195 -3.0514 2.00000 196 -2.9863 2.00000 197 -2.9670 2.00000 198 -2.9611 2.00000 199 -2.9452 2.00000 200 -2.8881 2.00000 201 -2.8730 2.00000 202 -2.8057 2.00000 203 -2.7307 2.00000 204 -2.7269 2.00000 205 -2.7150 2.00000 206 -2.6792 2.00000 207 -2.6681 2.00000 208 -2.6533 2.00000 209 -2.5370 2.00000 210 -2.5196 2.00000 211 -2.4396 2.00000 212 -2.4057 2.00000 213 -2.4007 2.00000 214 -2.3973 2.00000 215 -2.3510 2.00000 216 -2.3361 2.00000 217 -2.3175 2.00000 218 -2.2462 2.00000 219 -2.2355 2.00000 220 -2.1529 2.00000 221 -2.0805 2.00000 222 -2.0749 2.00000 223 -2.0626 2.00000 224 -1.9293 2.00000 225 -1.9284 2.00000 226 -1.9152 2.00000 227 -1.8999 2.00000 228 -1.8792 2.00000 229 -1.6877 2.00000 230 -1.6840 2.00000 231 -1.6815 2.00000 232 -1.6652 2.00000 233 -1.6282 2.00000 234 -1.6212 2.00000 235 -1.5653 2.00000 236 -1.5280 2.00000 237 -1.4333 2.00000 238 -1.4209 2.00000 239 -1.4104 2.00000 240 -1.3560 2.00000 241 -1.3247 2.00000 242 -1.3155 2.00000 243 -1.3111 2.00000 244 -1.3046 2.00000 245 -1.2688 2.00000 246 -1.2215 2.00000 247 -1.2211 2.00000 248 -1.1978 2.00000 249 -1.1970 2.00000 250 -1.1802 2.00000 251 -1.1445 2.00000 252 -1.1076 2.00000 253 -1.0978 2.00000 254 -1.0845 2.00000 255 -1.0745 2.00000 256 -1.0601 2.00000 257 -1.0401 2.00000 258 -1.0284 2.00000 259 -1.0123 2.00000 260 -1.0018 2.00000 261 -0.9932 2.00000 262 -0.9805 2.00000 263 -0.9803 2.00000 264 -0.9792 2.00000 265 -0.9665 2.00000 266 -0.9539 2.00000 267 -0.8950 2.00000 268 -0.8899 2.00000 269 -0.8652 2.00000 270 -0.8459 2.00000 271 -0.8034 2.00000 272 -0.8018 2.00000 273 -0.8005 2.00000 274 -0.7727 2.00000 275 -0.6968 2.00000 276 -0.6911 2.00000 277 -0.6903 2.00000 278 -0.6859 2.00000 279 -0.4928 2.00000 280 -0.4821 2.00000 281 4.4652 0.00000 282 5.5983 0.00000 283 5.7865 0.00000 284 6.0832 0.00000 285 6.1968 0.00000 286 6.3707 0.00000 287 6.4284 0.00000 288 6.5051 0.00000 289 6.6413 0.00000 290 6.7246 0.00000 291 6.8445 0.00000 292 6.9306 0.00000 293 6.9947 0.00000 294 7.0202 0.00000 295 7.1617 0.00000 296 7.1840 0.00000 297 7.1957 0.00000 298 7.2614 0.00000 299 7.4132 0.00000 300 7.4806 0.00000 301 7.4929 0.00000 302 7.4964 0.00000 303 7.5839 0.00000 304 7.5895 0.00000 305 7.6029 0.00000 306 7.6279 0.00000 307 7.6356 0.00000 308 7.7260 0.00000 309 7.7797 0.00000 310 7.7953 0.00000 311 7.8303 0.00000 312 7.8334 0.00000 313 7.8522 0.00000 314 7.9423 0.00000 315 7.9434 0.00000 316 7.9474 0.00000 317 8.0020 0.00000 318 8.0053 0.00000 319 8.0334 0.00000 320 8.0732 0.00000 321 8.0830 0.00000 322 8.1237 0.00000 323 8.1560 0.00000 324 8.2285 0.00000 325 8.2704 0.00000 326 8.2727 0.00000 327 8.2740 0.00000 328 8.2931 0.00000 329 8.3700 0.00000 330 8.4158 0.00000 331 8.4583 0.00000 332 8.5003 0.00000 333 8.5044 0.00000 334 8.5253 0.00000 335 8.5267 0.00000 336 8.5843 0.00000 337 8.6065 0.00000 338 8.6138 0.00000 339 8.7186 0.00000 340 8.7364 0.00000 341 8.7388 0.00000 342 8.7561 0.00000 343 8.7739 0.00000 344 8.8073 0.00000 345 8.8291 0.00000 346 8.8690 0.00000 347 8.9083 0.00000 348 8.9494 0.00000 349 8.9636 0.00000 350 9.0414 0.00000 351 9.0481 0.00000 352 9.0542 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2071 2.00000 2 -28.2071 2.00000 3 -27.8440 2.00000 4 -27.8440 2.00000 5 -27.7641 2.00000 6 -27.7641 2.00000 7 -27.7578 2.00000 8 -27.7578 2.00000 9 -23.5624 2.00000 10 -23.5551 2.00000 11 -23.4978 2.00000 12 -23.4933 2.00000 13 -23.2512 2.00000 14 -23.2447 2.00000 15 -23.1898 2.00000 16 -23.1862 2.00000 17 -20.1204 2.00000 18 -20.0891 2.00000 19 -20.0680 2.00000 20 -20.0367 2.00000 21 -19.9211 2.00000 22 -19.9007 2.00000 23 -19.8880 2.00000 24 -19.8856 2.00000 25 -19.8536 2.00000 26 -19.8312 2.00000 27 -19.7865 2.00000 28 -19.7855 2.00000 29 -19.7107 2.00000 30 -19.7102 2.00000 31 -19.6800 2.00000 32 -19.6653 2.00000 33 -19.6588 2.00000 34 -19.6487 2.00000 35 -19.6453 2.00000 36 -19.6280 2.00000 37 -19.4111 2.00000 38 -19.3772 2.00000 39 -19.3681 2.00000 40 -19.3584 2.00000 41 -19.3290 2.00000 42 -19.3198 2.00000 43 -19.3013 2.00000 44 -19.2988 2.00000 45 -19.2875 2.00000 46 -19.2783 2.00000 47 -19.2323 2.00000 48 -19.2131 2.00000 49 -19.1856 2.00000 50 -19.1591 2.00000 51 -19.0951 2.00000 52 -19.0766 2.00000 53 -19.0709 2.00000 54 -19.0576 2.00000 55 -19.0117 2.00000 56 -19.0096 2.00000 57 -19.0096 2.00000 58 -18.9900 2.00000 59 -18.9506 2.00000 60 -18.9302 2.00000 61 -18.8933 2.00000 62 -18.8698 2.00000 63 -13.5262 2.00000 64 -13.5262 2.00000 65 -12.9806 2.00000 66 -12.9801 2.00000 67 -12.9094 2.00000 68 -12.9090 2.00000 69 -12.8445 2.00000 70 -12.8441 2.00000 71 -11.7087 2.00000 72 -11.7084 2.00000 73 -11.7080 2.00000 74 -11.7074 2.00000 75 -11.6814 2.00000 76 -11.6813 2.00000 77 -11.3773 2.00000 78 -11.3771 2.00000 79 -11.3532 2.00000 80 -11.3530 2.00000 81 -11.3426 2.00000 82 -11.3424 2.00000 83 -11.3338 2.00000 84 -11.3332 2.00000 85 -11.3051 2.00000 86 -11.3050 2.00000 87 -11.2770 2.00000 88 -11.2770 2.00000 89 -11.2515 2.00000 90 -11.2510 2.00000 91 -11.2490 2.00000 92 -11.2487 2.00000 93 -11.2368 2.00000 94 -11.2368 2.00000 95 -9.5900 2.00000 96 -9.4594 2.00000 97 -9.3798 2.00000 98 -9.2609 2.00000 99 -9.1668 2.00000 100 -9.0394 2.00000 101 -8.9506 2.00000 102 -8.8330 2.00000 103 -8.1541 2.00000 104 -8.0250 2.00000 105 -7.9887 2.00000 106 -7.8683 2.00000 107 -7.8360 2.00000 108 -7.8179 2.00000 109 -7.7703 2.00000 110 -7.7693 2.00000 111 -7.7038 2.00000 112 -7.6999 2.00000 113 -7.6171 2.00000 114 -7.6024 2.00000 115 -7.5832 2.00000 116 -7.5743 2.00000 117 -7.5315 2.00000 118 -7.5266 2.00000 119 -7.4639 2.00000 120 -7.4550 2.00000 121 -7.3782 2.00000 122 -7.3198 2.00000 123 -7.2796 2.00000 124 -7.2156 2.00000 125 -7.1453 2.00000 126 -7.1259 2.00000 127 -7.0982 2.00000 128 -7.0790 2.00000 129 -6.8593 2.00000 130 -6.8421 2.00000 131 -6.8086 2.00000 132 -6.7731 2.00000 133 -6.7361 2.00000 134 -6.6847 2.00000 135 -6.6771 2.00000 136 -6.6384 2.00000 137 -6.5621 2.00000 138 -6.5174 2.00000 139 -6.4927 2.00000 140 -6.3842 2.00000 141 -6.3738 2.00000 142 -6.3585 2.00000 143 -6.2367 2.00000 144 -6.2346 2.00000 145 -6.0871 2.00000 146 -6.0684 2.00000 147 -5.8807 2.00000 148 -5.8568 2.00000 149 -5.4885 2.00000 150 -5.4719 2.00000 151 -5.3397 2.00000 152 -5.2964 2.00000 153 -5.0712 2.00000 154 -5.0566 2.00000 155 -5.0248 2.00000 156 -4.9749 2.00000 157 -4.9088 2.00000 158 -4.8721 2.00000 159 -4.7363 2.00000 160 -4.7313 2.00000 161 -4.6496 2.00000 162 -4.6323 2.00000 163 -4.5770 2.00000 164 -4.5629 2.00000 165 -4.4787 2.00000 166 -4.4704 2.00000 167 -4.3012 2.00000 168 -4.2767 2.00000 169 -3.9487 2.00000 170 -3.8671 2.00000 171 -3.8099 2.00000 172 -3.7948 2.00000 173 -3.7551 2.00000 174 -3.7294 2.00000 175 -3.6739 2.00000 176 -3.6556 2.00000 177 -3.5792 2.00000 178 -3.5733 2.00000 179 -3.5443 2.00000 180 -3.5117 2.00000 181 -3.3937 2.00000 182 -3.3936 2.00000 183 -3.3689 2.00000 184 -3.3620 2.00000 185 -3.3164 2.00000 186 -3.3152 2.00000 187 -3.2994 2.00000 188 -3.2887 2.00000 189 -3.2504 2.00000 190 -3.2351 2.00000 191 -3.1896 2.00000 192 -3.1159 2.00000 193 -3.1089 2.00000 194 -3.0813 2.00000 195 -3.0553 2.00000 196 -3.0191 2.00000 197 -3.0112 2.00000 198 -2.9612 2.00000 199 -2.9251 2.00000 200 -2.8651 2.00000 201 -2.8393 2.00000 202 -2.8274 2.00000 203 -2.7213 2.00000 204 -2.7208 2.00000 205 -2.7014 2.00000 206 -2.6845 2.00000 207 -2.6737 2.00000 208 -2.6579 2.00000 209 -2.5465 2.00000 210 -2.5129 2.00000 211 -2.4289 2.00000 212 -2.4269 2.00000 213 -2.3797 2.00000 214 -2.3773 2.00000 215 -2.3476 2.00000 216 -2.3358 2.00000 217 -2.3317 2.00000 218 -2.2864 2.00000 219 -2.2363 2.00000 220 -2.1326 2.00000 221 -2.0894 2.00000 222 -2.0697 2.00000 223 -2.0553 2.00000 224 -1.9391 2.00000 225 -1.9336 2.00000 226 -1.9096 2.00000 227 -1.9010 2.00000 228 -1.8884 2.00000 229 -1.6873 2.00000 230 -1.6836 2.00000 231 -1.6677 2.00000 232 -1.6527 2.00000 233 -1.6465 2.00000 234 -1.5978 2.00000 235 -1.5508 2.00000 236 -1.5487 2.00000 237 -1.4432 2.00000 238 -1.4290 2.00000 239 -1.4055 2.00000 240 -1.3469 2.00000 241 -1.3461 2.00000 242 -1.3202 2.00000 243 -1.2956 2.00000 244 -1.2887 2.00000 245 -1.2627 2.00000 246 -1.2371 2.00000 247 -1.2262 2.00000 248 -1.2220 2.00000 249 -1.1884 2.00000 250 -1.1575 2.00000 251 -1.1465 2.00000 252 -1.1164 2.00000 253 -1.1076 2.00000 254 -1.1017 2.00000 255 -1.0679 2.00000 256 -1.0642 2.00000 257 -1.0588 2.00000 258 -1.0199 2.00000 259 -1.0109 2.00000 260 -0.9973 2.00000 261 -0.9943 2.00000 262 -0.9726 2.00000 263 -0.9670 2.00000 264 -0.9627 2.00000 265 -0.9414 2.00000 266 -0.9248 2.00000 267 -0.9165 2.00000 268 -0.8969 2.00000 269 -0.8765 2.00000 270 -0.8554 2.00000 271 -0.8350 2.00000 272 -0.8030 2.00000 273 -0.8018 2.00000 274 -0.7680 2.00000 275 -0.7099 2.00000 276 -0.7033 2.00000 277 -0.6913 2.00000 278 -0.6377 2.00000 279 -0.5017 2.00000 280 -0.4907 2.00000 281 4.8084 0.00000 282 4.9865 0.00000 283 5.8961 0.00000 284 5.9680 0.00000 285 6.2303 0.00000 286 6.4107 0.00000 287 6.4478 0.00000 288 6.5613 0.00000 289 6.6967 0.00000 290 6.8090 0.00000 291 6.9243 0.00000 292 7.0184 0.00000 293 7.0739 0.00000 294 7.0927 0.00000 295 7.1063 0.00000 296 7.2265 0.00000 297 7.2339 0.00000 298 7.3383 0.00000 299 7.3550 0.00000 300 7.3692 0.00000 301 7.4363 0.00000 302 7.4486 0.00000 303 7.5450 0.00000 304 7.6002 0.00000 305 7.6194 0.00000 306 7.6438 0.00000 307 7.6932 0.00000 308 7.7037 0.00000 309 7.7166 0.00000 310 7.7717 0.00000 311 7.7929 0.00000 312 7.8160 0.00000 313 7.8419 0.00000 314 7.8670 0.00000 315 7.8887 0.00000 316 7.9407 0.00000 317 7.9661 0.00000 318 8.0148 0.00000 319 8.0447 0.00000 320 8.0713 0.00000 321 8.1058 0.00000 322 8.1448 0.00000 323 8.1593 0.00000 324 8.2087 0.00000 325 8.2693 0.00000 326 8.2737 0.00000 327 8.3003 0.00000 328 8.3162 0.00000 329 8.3677 0.00000 330 8.3783 0.00000 331 8.3965 0.00000 332 8.4463 0.00000 333 8.4824 0.00000 334 8.5251 0.00000 335 8.5633 0.00000 336 8.6085 0.00000 337 8.6152 0.00000 338 8.6565 0.00000 339 8.6765 0.00000 340 8.7450 0.00000 341 8.7567 0.00000 342 8.7592 0.00000 343 8.7784 0.00000 344 8.8085 0.00000 345 8.8310 0.00000 346 8.8646 0.00000 347 8.9371 0.00000 348 8.9706 0.00000 349 8.9790 0.00000 350 9.0070 0.00000 351 9.0252 0.00000 352 9.0723 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2071 2.00000 2 -28.2071 2.00000 3 -27.8440 2.00000 4 -27.8439 2.00000 5 -27.7641 2.00000 6 -27.7641 2.00000 7 -27.7578 2.00000 8 -27.7578 2.00000 9 -23.5616 2.00000 10 -23.5559 2.00000 11 -23.4986 2.00000 12 -23.4925 2.00000 13 -23.2516 2.00000 14 -23.2442 2.00000 15 -23.1894 2.00000 16 -23.1867 2.00000 17 -20.1207 2.00000 18 -20.0893 2.00000 19 -20.0676 2.00000 20 -20.0363 2.00000 21 -19.9190 2.00000 22 -19.9012 2.00000 23 -19.8888 2.00000 24 -19.8868 2.00000 25 -19.8542 2.00000 26 -19.8303 2.00000 27 -19.7885 2.00000 28 -19.7848 2.00000 29 -19.7116 2.00000 30 -19.7089 2.00000 31 -19.6828 2.00000 32 -19.6599 2.00000 33 -19.6576 2.00000 34 -19.6515 2.00000 35 -19.6467 2.00000 36 -19.6269 2.00000 37 -19.4083 2.00000 38 -19.3791 2.00000 39 -19.3684 2.00000 40 -19.3597 2.00000 41 -19.3341 2.00000 42 -19.3152 2.00000 43 -19.3038 2.00000 44 -19.2958 2.00000 45 -19.2879 2.00000 46 -19.2766 2.00000 47 -19.2385 2.00000 48 -19.2056 2.00000 49 -19.1812 2.00000 50 -19.1653 2.00000 51 -19.0959 2.00000 52 -19.0764 2.00000 53 -19.0707 2.00000 54 -19.0574 2.00000 55 -19.0114 2.00000 56 -19.0102 2.00000 57 -19.0098 2.00000 58 -18.9892 2.00000 59 -18.9507 2.00000 60 -18.9300 2.00000 61 -18.8934 2.00000 62 -18.8700 2.00000 63 -13.5268 2.00000 64 -13.5256 2.00000 65 -12.9826 2.00000 66 -12.9782 2.00000 67 -12.9098 2.00000 68 -12.9082 2.00000 69 -12.8462 2.00000 70 -12.8426 2.00000 71 -11.7089 2.00000 72 -11.7081 2.00000 73 -11.7081 2.00000 74 -11.7076 2.00000 75 -11.6815 2.00000 76 -11.6812 2.00000 77 -11.3793 2.00000 78 -11.3742 2.00000 79 -11.3529 2.00000 80 -11.3514 2.00000 81 -11.3466 2.00000 82 -11.3440 2.00000 83 -11.3321 2.00000 84 -11.3317 2.00000 85 -11.3059 2.00000 86 -11.3053 2.00000 87 -11.2794 2.00000 88 -11.2748 2.00000 89 -11.2531 2.00000 90 -11.2502 2.00000 91 -11.2493 2.00000 92 -11.2469 2.00000 93 -11.2382 2.00000 94 -11.2359 2.00000 95 -9.6005 2.00000 96 -9.4263 2.00000 97 -9.3854 2.00000 98 -9.2430 2.00000 99 -9.2008 2.00000 100 -9.0238 2.00000 101 -9.0112 2.00000 102 -8.7832 2.00000 103 -8.1557 2.00000 104 -8.0303 2.00000 105 -7.9775 2.00000 106 -7.8674 2.00000 107 -7.8636 2.00000 108 -7.8152 2.00000 109 -7.7738 2.00000 110 -7.7630 2.00000 111 -7.7430 2.00000 112 -7.6220 2.00000 113 -7.6152 2.00000 114 -7.6126 2.00000 115 -7.5978 2.00000 116 -7.5749 2.00000 117 -7.5304 2.00000 118 -7.5107 2.00000 119 -7.4659 2.00000 120 -7.4396 2.00000 121 -7.3742 2.00000 122 -7.3465 2.00000 123 -7.3237 2.00000 124 -7.2208 2.00000 125 -7.1232 2.00000 126 -7.1065 2.00000 127 -7.0999 2.00000 128 -7.0269 2.00000 129 -6.9512 2.00000 130 -6.8794 2.00000 131 -6.7486 2.00000 132 -6.7438 2.00000 133 -6.7407 2.00000 134 -6.6882 2.00000 135 -6.6587 2.00000 136 -6.6519 2.00000 137 -6.5711 2.00000 138 -6.5216 2.00000 139 -6.5008 2.00000 140 -6.3784 2.00000 141 -6.3730 2.00000 142 -6.3515 2.00000 143 -6.2453 2.00000 144 -6.2290 2.00000 145 -6.0964 2.00000 146 -6.0571 2.00000 147 -5.8728 2.00000 148 -5.8654 2.00000 149 -5.5214 2.00000 150 -5.4209 2.00000 151 -5.3602 2.00000 152 -5.2934 2.00000 153 -5.0943 2.00000 154 -5.0581 2.00000 155 -4.9875 2.00000 156 -4.9790 2.00000 157 -4.9314 2.00000 158 -4.8255 2.00000 159 -4.7796 2.00000 160 -4.7226 2.00000 161 -4.6446 2.00000 162 -4.6293 2.00000 163 -4.6162 2.00000 164 -4.5137 2.00000 165 -4.4913 2.00000 166 -4.4783 2.00000 167 -4.3053 2.00000 168 -4.2740 2.00000 169 -3.9637 2.00000 170 -3.8438 2.00000 171 -3.8318 2.00000 172 -3.7905 2.00000 173 -3.7538 2.00000 174 -3.7478 2.00000 175 -3.6488 2.00000 176 -3.6264 2.00000 177 -3.6105 2.00000 178 -3.5585 2.00000 179 -3.5350 2.00000 180 -3.5273 2.00000 181 -3.4258 2.00000 182 -3.3957 2.00000 183 -3.3656 2.00000 184 -3.3609 2.00000 185 -3.3288 2.00000 186 -3.3083 2.00000 187 -3.2900 2.00000 188 -3.2792 2.00000 189 -3.2406 2.00000 190 -3.2275 2.00000 191 -3.1923 2.00000 192 -3.1469 2.00000 193 -3.1198 2.00000 194 -3.0689 2.00000 195 -3.0451 2.00000 196 -3.0099 2.00000 197 -2.9892 2.00000 198 -2.9467 2.00000 199 -2.9318 2.00000 200 -2.8605 2.00000 201 -2.8539 2.00000 202 -2.8005 2.00000 203 -2.7323 2.00000 204 -2.7215 2.00000 205 -2.7191 2.00000 206 -2.6877 2.00000 207 -2.6755 2.00000 208 -2.6429 2.00000 209 -2.5583 2.00000 210 -2.5071 2.00000 211 -2.4534 2.00000 212 -2.4148 2.00000 213 -2.3758 2.00000 214 -2.3633 2.00000 215 -2.3525 2.00000 216 -2.3480 2.00000 217 -2.3352 2.00000 218 -2.2316 2.00000 219 -2.2280 2.00000 220 -2.1690 2.00000 221 -2.0790 2.00000 222 -2.0678 2.00000 223 -2.0668 2.00000 224 -1.9467 2.00000 225 -1.9401 2.00000 226 -1.9250 2.00000 227 -1.9050 2.00000 228 -1.8799 2.00000 229 -1.6874 2.00000 230 -1.6742 2.00000 231 -1.6690 2.00000 232 -1.6573 2.00000 233 -1.6457 2.00000 234 -1.5967 2.00000 235 -1.5474 2.00000 236 -1.5446 2.00000 237 -1.4459 2.00000 238 -1.4244 2.00000 239 -1.4112 2.00000 240 -1.3747 2.00000 241 -1.3510 2.00000 242 -1.3070 2.00000 243 -1.2985 2.00000 244 -1.2977 2.00000 245 -1.2628 2.00000 246 -1.2474 2.00000 247 -1.2056 2.00000 248 -1.1980 2.00000 249 -1.1977 2.00000 250 -1.1597 2.00000 251 -1.1478 2.00000 252 -1.1209 2.00000 253 -1.1111 2.00000 254 -1.0916 2.00000 255 -1.0716 2.00000 256 -1.0418 2.00000 257 -1.0412 2.00000 258 -1.0327 2.00000 259 -1.0172 2.00000 260 -1.0144 2.00000 261 -1.0125 2.00000 262 -0.9929 2.00000 263 -0.9575 2.00000 264 -0.9518 2.00000 265 -0.9393 2.00000 266 -0.9218 2.00000 267 -0.9196 2.00000 268 -0.8790 2.00000 269 -0.8602 2.00000 270 -0.8464 2.00000 271 -0.8454 2.00000 272 -0.8240 2.00000 273 -0.8023 2.00000 274 -0.7687 2.00000 275 -0.7120 2.00000 276 -0.7043 2.00000 277 -0.6900 2.00000 278 -0.6455 2.00000 279 -0.4988 2.00000 280 -0.4833 2.00000 281 4.9924 0.00000 282 5.1809 0.00000 283 5.2647 0.00000 284 5.7746 0.00000 285 6.3508 0.00000 286 6.4363 0.00000 287 6.6556 0.00000 288 6.7128 0.00000 289 6.7784 0.00000 290 6.8933 0.00000 291 6.9071 0.00000 292 6.9391 0.00000 293 7.0662 0.00000 294 7.1680 0.00000 295 7.1845 0.00000 296 7.1868 0.00000 297 7.2219 0.00000 298 7.2857 0.00000 299 7.2982 0.00000 300 7.3520 0.00000 301 7.4080 0.00000 302 7.5415 0.00000 303 7.5667 0.00000 304 7.5832 0.00000 305 7.6400 0.00000 306 7.6723 0.00000 307 7.6750 0.00000 308 7.7261 0.00000 309 7.7310 0.00000 310 7.7395 0.00000 311 7.8123 0.00000 312 7.8242 0.00000 313 7.8244 0.00000 314 7.8687 0.00000 315 7.8764 0.00000 316 7.9161 0.00000 317 7.9533 0.00000 318 7.9557 0.00000 319 7.9700 0.00000 320 8.0649 0.00000 321 8.0683 0.00000 322 8.1009 0.00000 323 8.2080 0.00000 324 8.2537 0.00000 325 8.2558 0.00000 326 8.2671 0.00000 327 8.2922 0.00000 328 8.3032 0.00000 329 8.4074 0.00000 330 8.4317 0.00000 331 8.4374 0.00000 332 8.5010 0.00000 333 8.5325 0.00000 334 8.5366 0.00000 335 8.5541 0.00000 336 8.5564 0.00000 337 8.6068 0.00000 338 8.6069 0.00000 339 8.6559 0.00000 340 8.6664 0.00000 341 8.7065 0.00000 342 8.7156 0.00000 343 8.7444 0.00000 344 8.8471 0.00000 345 8.8489 0.00000 346 8.8594 0.00000 347 8.8737 0.00000 348 8.8907 0.00000 349 8.9282 0.00000 350 9.0160 0.00000 351 9.0326 0.00000 352 9.0375 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2071 2.00000 2 -28.2071 2.00000 3 -27.8440 2.00000 4 -27.8439 2.00000 5 -27.7641 2.00000 6 -27.7641 2.00000 7 -27.7578 2.00000 8 -27.7578 2.00000 9 -23.5629 2.00000 10 -23.5541 2.00000 11 -23.4969 2.00000 12 -23.4941 2.00000 13 -23.2511 2.00000 14 -23.2454 2.00000 15 -23.1905 2.00000 16 -23.1859 2.00000 17 -20.1269 2.00000 18 -20.0843 2.00000 19 -20.0801 2.00000 20 -20.0236 2.00000 21 -19.9194 2.00000 22 -19.9069 2.00000 23 -19.8834 2.00000 24 -19.8832 2.00000 25 -19.8465 2.00000 26 -19.8377 2.00000 27 -19.7864 2.00000 28 -19.7832 2.00000 29 -19.7117 2.00000 30 -19.7087 2.00000 31 -19.6814 2.00000 32 -19.6766 2.00000 33 -19.6590 2.00000 34 -19.6509 2.00000 35 -19.6454 2.00000 36 -19.6163 2.00000 37 -19.4091 2.00000 38 -19.3739 2.00000 39 -19.3695 2.00000 40 -19.3562 2.00000 41 -19.3244 2.00000 42 -19.3244 2.00000 43 -19.3026 2.00000 44 -19.2994 2.00000 45 -19.2868 2.00000 46 -19.2744 2.00000 47 -19.2262 2.00000 48 -19.2145 2.00000 49 -19.1966 2.00000 50 -19.1571 2.00000 51 -19.0943 2.00000 52 -19.0791 2.00000 53 -19.0725 2.00000 54 -19.0577 2.00000 55 -19.0129 2.00000 56 -19.0126 2.00000 57 -19.0093 2.00000 58 -18.9906 2.00000 59 -18.9501 2.00000 60 -18.9297 2.00000 61 -18.8933 2.00000 62 -18.8698 2.00000 63 -13.5289 2.00000 64 -13.5284 2.00000 65 -12.9846 2.00000 66 -12.9796 2.00000 67 -12.9020 2.00000 68 -12.9011 2.00000 69 -12.8464 2.00000 70 -12.8420 2.00000 71 -11.7094 2.00000 72 -11.7089 2.00000 73 -11.7088 2.00000 74 -11.7073 2.00000 75 -11.6837 2.00000 76 -11.6832 2.00000 77 -11.3800 2.00000 78 -11.3745 2.00000 79 -11.3526 2.00000 80 -11.3524 2.00000 81 -11.3465 2.00000 82 -11.3445 2.00000 83 -11.3329 2.00000 84 -11.3321 2.00000 85 -11.3061 2.00000 86 -11.3044 2.00000 87 -11.2794 2.00000 88 -11.2749 2.00000 89 -11.2519 2.00000 90 -11.2505 2.00000 91 -11.2500 2.00000 92 -11.2474 2.00000 93 -11.2385 2.00000 94 -11.2357 2.00000 95 -9.5591 2.00000 96 -9.3746 2.00000 97 -9.3506 2.00000 98 -9.2603 2.00000 99 -9.1805 2.00000 100 -9.0593 2.00000 101 -9.0443 2.00000 102 -8.8847 2.00000 103 -8.1226 2.00000 104 -8.0828 2.00000 105 -8.0331 2.00000 106 -7.8491 2.00000 107 -7.8394 2.00000 108 -7.8380 2.00000 109 -7.7791 2.00000 110 -7.7435 2.00000 111 -7.7324 2.00000 112 -7.6524 2.00000 113 -7.6477 2.00000 114 -7.6045 2.00000 115 -7.5941 2.00000 116 -7.5566 2.00000 117 -7.5489 2.00000 118 -7.4927 2.00000 119 -7.4481 2.00000 120 -7.4443 2.00000 121 -7.4123 2.00000 122 -7.3153 2.00000 123 -7.2865 2.00000 124 -7.2186 2.00000 125 -7.1874 2.00000 126 -7.0916 2.00000 127 -7.0293 2.00000 128 -7.0105 2.00000 129 -6.8629 2.00000 130 -6.8587 2.00000 131 -6.8135 2.00000 132 -6.7741 2.00000 133 -6.7095 2.00000 134 -6.7012 2.00000 135 -6.6789 2.00000 136 -6.6435 2.00000 137 -6.5313 2.00000 138 -6.4918 2.00000 139 -6.4545 2.00000 140 -6.4267 2.00000 141 -6.4114 2.00000 142 -6.3009 2.00000 143 -6.2917 2.00000 144 -6.2687 2.00000 145 -6.0835 2.00000 146 -6.0706 2.00000 147 -5.8844 2.00000 148 -5.8450 2.00000 149 -5.5048 2.00000 150 -5.4399 2.00000 151 -5.3002 2.00000 152 -5.2810 2.00000 153 -5.1264 2.00000 154 -5.0453 2.00000 155 -5.0008 2.00000 156 -4.9750 2.00000 157 -4.9665 2.00000 158 -4.8099 2.00000 159 -4.7411 2.00000 160 -4.7188 2.00000 161 -4.6945 2.00000 162 -4.6663 2.00000 163 -4.6087 2.00000 164 -4.5086 2.00000 165 -4.4570 2.00000 166 -4.4211 2.00000 167 -4.3840 2.00000 168 -4.3558 2.00000 169 -3.9219 2.00000 170 -3.9115 2.00000 171 -3.8675 2.00000 172 -3.7646 2.00000 173 -3.7279 2.00000 174 -3.7061 2.00000 175 -3.6261 2.00000 176 -3.6020 2.00000 177 -3.5370 2.00000 178 -3.4718 2.00000 179 -3.4676 2.00000 180 -3.4504 2.00000 181 -3.4399 2.00000 182 -3.3792 2.00000 183 -3.3430 2.00000 184 -3.3399 2.00000 185 -3.3150 2.00000 186 -3.3146 2.00000 187 -3.2785 2.00000 188 -3.2645 2.00000 189 -3.2562 2.00000 190 -3.2222 2.00000 191 -3.2019 2.00000 192 -3.1797 2.00000 193 -3.1564 2.00000 194 -3.0959 2.00000 195 -3.0806 2.00000 196 -3.0444 2.00000 197 -3.0158 2.00000 198 -3.0051 2.00000 199 -2.9432 2.00000 200 -2.9124 2.00000 201 -2.8730 2.00000 202 -2.7972 2.00000 203 -2.7789 2.00000 204 -2.7673 2.00000 205 -2.7526 2.00000 206 -2.7463 2.00000 207 -2.6766 2.00000 208 -2.6632 2.00000 209 -2.5325 2.00000 210 -2.5176 2.00000 211 -2.4493 2.00000 212 -2.4132 2.00000 213 -2.3844 2.00000 214 -2.3787 2.00000 215 -2.3433 2.00000 216 -2.3326 2.00000 217 -2.2904 2.00000 218 -2.1727 2.00000 219 -2.1599 2.00000 220 -2.1462 2.00000 221 -2.0872 2.00000 222 -2.0752 2.00000 223 -2.0199 2.00000 224 -1.9403 2.00000 225 -1.9188 2.00000 226 -1.9144 2.00000 227 -1.9142 2.00000 228 -1.9070 2.00000 229 -1.6692 2.00000 230 -1.6570 2.00000 231 -1.6536 2.00000 232 -1.6531 2.00000 233 -1.6418 2.00000 234 -1.6238 2.00000 235 -1.5707 2.00000 236 -1.5587 2.00000 237 -1.4528 2.00000 238 -1.4367 2.00000 239 -1.4079 2.00000 240 -1.3526 2.00000 241 -1.3320 2.00000 242 -1.3062 2.00000 243 -1.3047 2.00000 244 -1.2911 2.00000 245 -1.2668 2.00000 246 -1.2435 2.00000 247 -1.2081 2.00000 248 -1.2009 2.00000 249 -1.1877 2.00000 250 -1.1508 2.00000 251 -1.1433 2.00000 252 -1.1132 2.00000 253 -1.0986 2.00000 254 -1.0893 2.00000 255 -1.0769 2.00000 256 -1.0630 2.00000 257 -1.0465 2.00000 258 -1.0407 2.00000 259 -1.0400 2.00000 260 -1.0050 2.00000 261 -1.0017 2.00000 262 -0.9988 2.00000 263 -0.9716 2.00000 264 -0.9685 2.00000 265 -0.9654 2.00000 266 -0.9489 2.00000 267 -0.9017 2.00000 268 -0.8960 2.00000 269 -0.8933 2.00000 270 -0.8562 2.00000 271 -0.8468 2.00000 272 -0.8026 2.00000 273 -0.7991 2.00000 274 -0.7960 2.00000 275 -0.7195 2.00000 276 -0.7010 2.00000 277 -0.6908 2.00000 278 -0.6806 2.00000 279 -0.4963 2.00000 280 -0.4748 2.00000 281 5.0210 0.00000 282 5.2636 0.00000 283 6.0045 0.00000 284 6.0284 0.00000 285 6.1222 0.00000 286 6.2423 0.00000 287 6.3611 0.00000 288 6.5799 0.00000 289 6.5826 0.00000 290 6.6526 0.00000 291 6.8489 0.00000 292 6.8586 0.00000 293 6.9035 0.00000 294 6.9704 0.00000 295 7.1048 0.00000 296 7.1433 0.00000 297 7.1777 0.00000 298 7.2160 0.00000 299 7.2341 0.00000 300 7.3923 0.00000 301 7.4245 0.00000 302 7.4755 0.00000 303 7.5209 0.00000 304 7.5803 0.00000 305 7.6237 0.00000 306 7.6412 0.00000 307 7.6870 0.00000 308 7.7031 0.00000 309 7.7789 0.00000 310 7.8534 0.00000 311 7.8617 0.00000 312 7.8753 0.00000 313 7.8863 0.00000 314 7.8896 0.00000 315 7.9170 0.00000 316 7.9674 0.00000 317 8.0324 0.00000 318 8.0787 0.00000 319 8.0875 0.00000 320 8.1182 0.00000 321 8.1640 0.00000 322 8.2030 0.00000 323 8.2164 0.00000 324 8.2240 0.00000 325 8.3208 0.00000 326 8.3334 0.00000 327 8.3358 0.00000 328 8.3918 0.00000 329 8.3947 0.00000 330 8.4005 0.00000 331 8.4057 0.00000 332 8.5312 0.00000 333 8.5649 0.00000 334 8.5675 0.00000 335 8.5936 0.00000 336 8.6309 0.00000 337 8.6314 0.00000 338 8.6889 0.00000 339 8.6924 0.00000 340 8.7204 0.00000 341 8.7269 0.00000 342 8.7665 0.00000 343 8.7725 0.00000 344 8.8003 0.00000 345 8.8848 0.00000 346 8.9036 0.00000 347 8.9052 0.00000 348 8.9304 0.00000 349 8.9579 0.00000 350 8.9610 0.00000 351 9.0432 0.00000 352 9.0463 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2071 2.00000 2 -28.2071 2.00000 3 -27.8440 2.00000 4 -27.8440 2.00000 5 -27.7641 2.00000 6 -27.7641 2.00000 7 -27.7578 2.00000 8 -27.7578 2.00000 9 -23.5621 2.00000 10 -23.5549 2.00000 11 -23.4977 2.00000 12 -23.4932 2.00000 13 -23.2515 2.00000 14 -23.2450 2.00000 15 -23.1900 2.00000 16 -23.1864 2.00000 17 -20.1267 2.00000 18 -20.0842 2.00000 19 -20.0803 2.00000 20 -20.0239 2.00000 21 -19.9170 2.00000 22 -19.9057 2.00000 23 -19.8856 2.00000 24 -19.8853 2.00000 25 -19.8445 2.00000 26 -19.8378 2.00000 27 -19.7860 2.00000 28 -19.7852 2.00000 29 -19.7103 2.00000 30 -19.7103 2.00000 31 -19.6842 2.00000 32 -19.6738 2.00000 33 -19.6571 2.00000 34 -19.6497 2.00000 35 -19.6483 2.00000 36 -19.6157 2.00000 37 -19.4062 2.00000 38 -19.3766 2.00000 39 -19.3695 2.00000 40 -19.3573 2.00000 41 -19.3289 2.00000 42 -19.3198 2.00000 43 -19.3019 2.00000 44 -19.3004 2.00000 45 -19.2864 2.00000 46 -19.2737 2.00000 47 -19.2323 2.00000 48 -19.2098 2.00000 49 -19.1893 2.00000 50 -19.1626 2.00000 51 -19.0951 2.00000 52 -19.0788 2.00000 53 -19.0730 2.00000 54 -19.0570 2.00000 55 -19.0139 2.00000 56 -19.0118 2.00000 57 -19.0097 2.00000 58 -18.9899 2.00000 59 -18.9501 2.00000 60 -18.9296 2.00000 61 -18.8933 2.00000 62 -18.8701 2.00000 63 -13.5288 2.00000 64 -13.5286 2.00000 65 -12.9823 2.00000 66 -12.9819 2.00000 67 -12.9018 2.00000 68 -12.9014 2.00000 69 -12.8441 2.00000 70 -12.8439 2.00000 71 -11.7095 2.00000 72 -11.7092 2.00000 73 -11.7081 2.00000 74 -11.7077 2.00000 75 -11.6835 2.00000 76 -11.6833 2.00000 77 -11.3777 2.00000 78 -11.3777 2.00000 79 -11.3534 2.00000 80 -11.3531 2.00000 81 -11.3431 2.00000 82 -11.3428 2.00000 83 -11.3348 2.00000 84 -11.3341 2.00000 85 -11.3050 2.00000 86 -11.3050 2.00000 87 -11.2771 2.00000 88 -11.2770 2.00000 89 -11.2510 2.00000 90 -11.2507 2.00000 91 -11.2495 2.00000 92 -11.2492 2.00000 93 -11.2370 2.00000 94 -11.2369 2.00000 95 -9.5590 2.00000 96 -9.3741 2.00000 97 -9.3497 2.00000 98 -9.2531 2.00000 99 -9.1825 2.00000 100 -9.0680 2.00000 101 -9.0466 2.00000 102 -8.8798 2.00000 103 -8.1224 2.00000 104 -8.0811 2.00000 105 -8.0350 2.00000 106 -7.8561 2.00000 107 -7.8523 2.00000 108 -7.8135 2.00000 109 -7.7780 2.00000 110 -7.7408 2.00000 111 -7.7178 2.00000 112 -7.7082 2.00000 113 -7.6600 2.00000 114 -7.5823 2.00000 115 -7.5679 2.00000 116 -7.5435 2.00000 117 -7.5368 2.00000 118 -7.5174 2.00000 119 -7.4515 2.00000 120 -7.4344 2.00000 121 -7.4024 2.00000 122 -7.3170 2.00000 123 -7.2988 2.00000 124 -7.2191 2.00000 125 -7.2005 2.00000 126 -7.0831 2.00000 127 -7.0275 2.00000 128 -7.0057 2.00000 129 -6.8823 2.00000 130 -6.8484 2.00000 131 -6.8134 2.00000 132 -6.7880 2.00000 133 -6.7075 2.00000 134 -6.6840 2.00000 135 -6.6795 2.00000 136 -6.6676 2.00000 137 -6.5170 2.00000 138 -6.4605 2.00000 139 -6.4547 2.00000 140 -6.4494 2.00000 141 -6.4081 2.00000 142 -6.2916 2.00000 143 -6.2898 2.00000 144 -6.2869 2.00000 145 -6.0825 2.00000 146 -6.0698 2.00000 147 -5.8743 2.00000 148 -5.8563 2.00000 149 -5.4824 2.00000 150 -5.4493 2.00000 151 -5.3064 2.00000 152 -5.2980 2.00000 153 -5.0881 2.00000 154 -5.0862 2.00000 155 -5.0105 2.00000 156 -4.9764 2.00000 157 -4.8928 2.00000 158 -4.8734 2.00000 159 -4.7195 2.00000 160 -4.7025 2.00000 161 -4.7003 2.00000 162 -4.6775 2.00000 163 -4.5699 2.00000 164 -4.5605 2.00000 165 -4.4564 2.00000 166 -4.4264 2.00000 167 -4.3894 2.00000 168 -4.3509 2.00000 169 -3.9262 2.00000 170 -3.9187 2.00000 171 -3.8578 2.00000 172 -3.7480 2.00000 173 -3.7263 2.00000 174 -3.7165 2.00000 175 -3.6336 2.00000 176 -3.5903 2.00000 177 -3.5193 2.00000 178 -3.4775 2.00000 179 -3.4703 2.00000 180 -3.4646 2.00000 181 -3.4549 2.00000 182 -3.3641 2.00000 183 -3.3528 2.00000 184 -3.3428 2.00000 185 -3.3235 2.00000 186 -3.2945 2.00000 187 -3.2930 2.00000 188 -3.2627 2.00000 189 -3.2380 2.00000 190 -3.2176 2.00000 191 -3.1993 2.00000 192 -3.1726 2.00000 193 -3.1699 2.00000 194 -3.0746 2.00000 195 -3.0665 2.00000 196 -3.0587 2.00000 197 -3.0043 2.00000 198 -2.9961 2.00000 199 -2.9218 2.00000 200 -2.9179 2.00000 201 -2.8677 2.00000 202 -2.8649 2.00000 203 -2.7844 2.00000 204 -2.7718 2.00000 205 -2.7515 2.00000 206 -2.7262 2.00000 207 -2.6812 2.00000 208 -2.6706 2.00000 209 -2.5259 2.00000 210 -2.4963 2.00000 211 -2.4478 2.00000 212 -2.4089 2.00000 213 -2.3879 2.00000 214 -2.3872 2.00000 215 -2.3391 2.00000 216 -2.3258 2.00000 217 -2.2962 2.00000 218 -2.1978 2.00000 219 -2.1726 2.00000 220 -2.1207 2.00000 221 -2.0803 2.00000 222 -2.0786 2.00000 223 -2.0260 2.00000 224 -1.9341 2.00000 225 -1.9336 2.00000 226 -1.9284 2.00000 227 -1.9192 2.00000 228 -1.8984 2.00000 229 -1.6766 2.00000 230 -1.6515 2.00000 231 -1.6487 2.00000 232 -1.6479 2.00000 233 -1.6391 2.00000 234 -1.6178 2.00000 235 -1.5764 2.00000 236 -1.5434 2.00000 237 -1.4628 2.00000 238 -1.4357 2.00000 239 -1.4076 2.00000 240 -1.3525 2.00000 241 -1.3336 2.00000 242 -1.3123 2.00000 243 -1.3003 2.00000 244 -1.2898 2.00000 245 -1.2594 2.00000 246 -1.2457 2.00000 247 -1.2354 2.00000 248 -1.1924 2.00000 249 -1.1762 2.00000 250 -1.1543 2.00000 251 -1.1309 2.00000 252 -1.1307 2.00000 253 -1.1140 2.00000 254 -1.1062 2.00000 255 -1.0906 2.00000 256 -1.0606 2.00000 257 -1.0462 2.00000 258 -1.0217 2.00000 259 -1.0103 2.00000 260 -1.0023 2.00000 261 -0.9850 2.00000 262 -0.9726 2.00000 263 -0.9708 2.00000 264 -0.9604 2.00000 265 -0.9567 2.00000 266 -0.9382 2.00000 267 -0.9372 2.00000 268 -0.9142 2.00000 269 -0.8778 2.00000 270 -0.8620 2.00000 271 -0.8402 2.00000 272 -0.8318 2.00000 273 -0.7974 2.00000 274 -0.7952 2.00000 275 -0.7490 2.00000 276 -0.7102 2.00000 277 -0.6933 2.00000 278 -0.6334 2.00000 279 -0.4980 2.00000 280 -0.4890 2.00000 281 5.1904 0.00000 282 5.5186 0.00000 283 5.5772 0.00000 284 5.6527 0.00000 285 6.1781 0.00000 286 6.2450 0.00000 287 6.4166 0.00000 288 6.5522 0.00000 289 6.5597 0.00000 290 6.7057 0.00000 291 6.8831 0.00000 292 6.9027 0.00000 293 6.9980 0.00000 294 7.1350 0.00000 295 7.1503 0.00000 296 7.1703 0.00000 297 7.2171 0.00000 298 7.2922 0.00000 299 7.3201 0.00000 300 7.3382 0.00000 301 7.4294 0.00000 302 7.4666 0.00000 303 7.4705 0.00000 304 7.6109 0.00000 305 7.6196 0.00000 306 7.6470 0.00000 307 7.6969 0.00000 308 7.7170 0.00000 309 7.7309 0.00000 310 7.7639 0.00000 311 7.8387 0.00000 312 7.8647 0.00000 313 7.8658 0.00000 314 7.9153 0.00000 315 7.9478 0.00000 316 7.9816 0.00000 317 8.0045 0.00000 318 8.0211 0.00000 319 8.0790 0.00000 320 8.0929 0.00000 321 8.1476 0.00000 322 8.2017 0.00000 323 8.2347 0.00000 324 8.2423 0.00000 325 8.2775 0.00000 326 8.2936 0.00000 327 8.3304 0.00000 328 8.3394 0.00000 329 8.3858 0.00000 330 8.4206 0.00000 331 8.4471 0.00000 332 8.4473 0.00000 333 8.4724 0.00000 334 8.5351 0.00000 335 8.5740 0.00000 336 8.6111 0.00000 337 8.6345 0.00000 338 8.6374 0.00000 339 8.6599 0.00000 340 8.7344 0.00000 341 8.7537 0.00000 342 8.7926 0.00000 343 8.8360 0.00000 344 8.8725 0.00000 345 8.8872 0.00000 346 8.9173 0.00000 347 8.9526 0.00000 348 8.9638 0.00000 349 8.9713 0.00000 350 9.0068 0.00000 351 9.0438 0.00000 352 9.0757 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2071 2.00000 2 -28.2071 2.00000 3 -27.8440 2.00000 4 -27.8439 2.00000 5 -27.7641 2.00000 6 -27.7641 2.00000 7 -27.7578 2.00000 8 -27.7578 2.00000 9 -23.5614 2.00000 10 -23.5556 2.00000 11 -23.4985 2.00000 12 -23.4924 2.00000 13 -23.2520 2.00000 14 -23.2445 2.00000 15 -23.1895 2.00000 16 -23.1868 2.00000 17 -20.1271 2.00000 18 -20.0844 2.00000 19 -20.0799 2.00000 20 -20.0233 2.00000 21 -19.9148 2.00000 22 -19.9067 2.00000 23 -19.8900 2.00000 24 -19.8843 2.00000 25 -19.8417 2.00000 26 -19.8379 2.00000 27 -19.7873 2.00000 28 -19.7853 2.00000 29 -19.7118 2.00000 30 -19.7090 2.00000 31 -19.6859 2.00000 32 -19.6710 2.00000 33 -19.6565 2.00000 34 -19.6515 2.00000 35 -19.6486 2.00000 36 -19.6150 2.00000 37 -19.4030 2.00000 38 -19.3788 2.00000 39 -19.3696 2.00000 40 -19.3586 2.00000 41 -19.3341 2.00000 42 -19.3153 2.00000 43 -19.3043 2.00000 44 -19.2976 2.00000 45 -19.2864 2.00000 46 -19.2732 2.00000 47 -19.2381 2.00000 48 -19.2020 2.00000 49 -19.1865 2.00000 50 -19.1665 2.00000 51 -19.0955 2.00000 52 -19.0790 2.00000 53 -19.0735 2.00000 54 -19.0570 2.00000 55 -19.0148 2.00000 56 -19.0107 2.00000 57 -19.0103 2.00000 58 -18.9892 2.00000 59 -18.9500 2.00000 60 -18.9295 2.00000 61 -18.8933 2.00000 62 -18.8703 2.00000 63 -13.5292 2.00000 64 -13.5282 2.00000 65 -12.9842 2.00000 66 -12.9800 2.00000 67 -12.9025 2.00000 68 -12.9005 2.00000 69 -12.8464 2.00000 70 -12.8417 2.00000 71 -11.7095 2.00000 72 -11.7094 2.00000 73 -11.7091 2.00000 74 -11.7066 2.00000 75 -11.6836 2.00000 76 -11.6833 2.00000 77 -11.3799 2.00000 78 -11.3747 2.00000 79 -11.3530 2.00000 80 -11.3521 2.00000 81 -11.3472 2.00000 82 -11.3440 2.00000 83 -11.3332 2.00000 84 -11.3323 2.00000 85 -11.3058 2.00000 86 -11.3052 2.00000 87 -11.2797 2.00000 88 -11.2745 2.00000 89 -11.2521 2.00000 90 -11.2512 2.00000 91 -11.2496 2.00000 92 -11.2472 2.00000 93 -11.2385 2.00000 94 -11.2356 2.00000 95 -9.5587 2.00000 96 -9.3733 2.00000 97 -9.3483 2.00000 98 -9.2454 2.00000 99 -9.1867 2.00000 100 -9.0713 2.00000 101 -9.0537 2.00000 102 -8.8749 2.00000 103 -8.1237 2.00000 104 -8.0800 2.00000 105 -8.0352 2.00000 106 -7.8692 2.00000 107 -7.8332 2.00000 108 -7.8237 2.00000 109 -7.7751 2.00000 110 -7.7555 2.00000 111 -7.7333 2.00000 112 -7.6637 2.00000 113 -7.6504 2.00000 114 -7.6028 2.00000 115 -7.5848 2.00000 116 -7.5443 2.00000 117 -7.5397 2.00000 118 -7.4784 2.00000 119 -7.4517 2.00000 120 -7.4407 2.00000 121 -7.4008 2.00000 122 -7.3219 2.00000 123 -7.3104 2.00000 124 -7.2373 2.00000 125 -7.1846 2.00000 126 -7.0740 2.00000 127 -7.0265 2.00000 128 -6.9944 2.00000 129 -6.8887 2.00000 130 -6.8710 2.00000 131 -6.8053 2.00000 132 -6.7505 2.00000 133 -6.7457 2.00000 134 -6.7389 2.00000 135 -6.6625 2.00000 136 -6.6379 2.00000 137 -6.4975 2.00000 138 -6.4584 2.00000 139 -6.4558 2.00000 140 -6.4532 2.00000 141 -6.4068 2.00000 142 -6.3138 2.00000 143 -6.2907 2.00000 144 -6.2684 2.00000 145 -6.0961 2.00000 146 -6.0525 2.00000 147 -5.8695 2.00000 148 -5.8670 2.00000 149 -5.5010 2.00000 150 -5.3920 2.00000 151 -5.3406 2.00000 152 -5.2946 2.00000 153 -5.1097 2.00000 154 -5.0740 2.00000 155 -5.0113 2.00000 156 -4.9687 2.00000 157 -4.9509 2.00000 158 -4.8065 2.00000 159 -4.7234 2.00000 160 -4.6946 2.00000 161 -4.6935 2.00000 162 -4.6874 2.00000 163 -4.6126 2.00000 164 -4.5410 2.00000 165 -4.4498 2.00000 166 -4.4339 2.00000 167 -4.3859 2.00000 168 -4.3560 2.00000 169 -3.9269 2.00000 170 -3.9109 2.00000 171 -3.8726 2.00000 172 -3.7481 2.00000 173 -3.7417 2.00000 174 -3.6905 2.00000 175 -3.6160 2.00000 176 -3.5791 2.00000 177 -3.5065 2.00000 178 -3.5044 2.00000 179 -3.4810 2.00000 180 -3.4602 2.00000 181 -3.4410 2.00000 182 -3.3961 2.00000 183 -3.3607 2.00000 184 -3.3316 2.00000 185 -3.2974 2.00000 186 -3.2909 2.00000 187 -3.2805 2.00000 188 -3.2493 2.00000 189 -3.2412 2.00000 190 -3.2187 2.00000 191 -3.2130 2.00000 192 -3.1705 2.00000 193 -3.1691 2.00000 194 -3.0983 2.00000 195 -3.0875 2.00000 196 -3.0695 2.00000 197 -2.9992 2.00000 198 -2.9706 2.00000 199 -2.9346 2.00000 200 -2.9036 2.00000 201 -2.8596 2.00000 202 -2.8545 2.00000 203 -2.7966 2.00000 204 -2.7746 2.00000 205 -2.7526 2.00000 206 -2.7082 2.00000 207 -2.6774 2.00000 208 -2.6636 2.00000 209 -2.5621 2.00000 210 -2.4796 2.00000 211 -2.4389 2.00000 212 -2.4233 2.00000 213 -2.3808 2.00000 214 -2.3805 2.00000 215 -2.3488 2.00000 216 -2.3213 2.00000 217 -2.2969 2.00000 218 -2.1828 2.00000 219 -2.1662 2.00000 220 -2.1346 2.00000 221 -2.0896 2.00000 222 -2.0883 2.00000 223 -2.0284 2.00000 224 -1.9586 2.00000 225 -1.9266 2.00000 226 -1.9164 2.00000 227 -1.9156 2.00000 228 -1.9121 2.00000 229 -1.6734 2.00000 230 -1.6581 2.00000 231 -1.6439 2.00000 232 -1.6429 2.00000 233 -1.6280 2.00000 234 -1.6208 2.00000 235 -1.5685 2.00000 236 -1.5399 2.00000 237 -1.4509 2.00000 238 -1.4409 2.00000 239 -1.4029 2.00000 240 -1.3842 2.00000 241 -1.3308 2.00000 242 -1.3208 2.00000 243 -1.3106 2.00000 244 -1.3034 2.00000 245 -1.2807 2.00000 246 -1.2581 2.00000 247 -1.2039 2.00000 248 -1.2015 2.00000 249 -1.1519 2.00000 250 -1.1482 2.00000 251 -1.1464 2.00000 252 -1.1262 2.00000 253 -1.0927 2.00000 254 -1.0659 2.00000 255 -1.0649 2.00000 256 -1.0545 2.00000 257 -1.0483 2.00000 258 -1.0413 2.00000 259 -1.0365 2.00000 260 -1.0116 2.00000 261 -0.9925 2.00000 262 -0.9847 2.00000 263 -0.9764 2.00000 264 -0.9660 2.00000 265 -0.9615 2.00000 266 -0.9314 2.00000 267 -0.9146 2.00000 268 -0.8886 2.00000 269 -0.8779 2.00000 270 -0.8640 2.00000 271 -0.8473 2.00000 272 -0.8382 2.00000 273 -0.7983 2.00000 274 -0.7934 2.00000 275 -0.7622 2.00000 276 -0.7195 2.00000 277 -0.6874 2.00000 278 -0.6403 2.00000 279 -0.4886 2.00000 280 -0.4876 2.00000 281 5.2767 0.00000 282 5.5282 0.00000 283 5.7377 0.00000 284 5.7747 0.00000 285 5.8378 0.00000 286 6.0000 0.00000 287 6.1504 0.00000 288 6.4940 0.00000 289 6.7935 0.00000 290 6.8040 0.00000 291 6.9530 0.00000 292 7.0521 0.00000 293 7.0621 0.00000 294 7.1180 0.00000 295 7.1596 0.00000 296 7.2053 0.00000 297 7.2166 0.00000 298 7.2540 0.00000 299 7.2975 0.00000 300 7.3933 0.00000 301 7.4455 0.00000 302 7.5215 0.00000 303 7.5731 0.00000 304 7.5850 0.00000 305 7.5957 0.00000 306 7.6713 0.00000 307 7.7028 0.00000 308 7.7118 0.00000 309 7.7344 0.00000 310 7.8182 0.00000 311 7.8353 0.00000 312 7.8435 0.00000 313 7.8543 0.00000 314 7.9209 0.00000 315 7.9374 0.00000 316 7.9672 0.00000 317 7.9959 0.00000 318 8.0264 0.00000 319 8.0519 0.00000 320 8.0831 0.00000 321 8.0999 0.00000 322 8.1428 0.00000 323 8.1724 0.00000 324 8.2204 0.00000 325 8.2334 0.00000 326 8.2687 0.00000 327 8.2770 0.00000 328 8.3501 0.00000 329 8.4099 0.00000 330 8.4244 0.00000 331 8.4456 0.00000 332 8.4784 0.00000 333 8.5245 0.00000 334 8.5722 0.00000 335 8.5724 0.00000 336 8.6134 0.00000 337 8.6492 0.00000 338 8.6511 0.00000 339 8.6697 0.00000 340 8.6752 0.00000 341 8.7296 0.00000 342 8.7524 0.00000 343 8.7536 0.00000 344 8.8562 0.00000 345 8.8582 0.00000 346 8.9489 0.00000 347 8.9816 0.00000 348 8.9961 0.00000 349 9.0349 0.00000 350 9.0420 0.00000 351 9.0665 0.00000 352 9.0676 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 -14.711 0.100 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.100 -2.127 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.785 0.000 -0.000 -16.537 0.000 -0.000 -0.001 -0.001 0.000 -16.787 0.000 0.000 -16.539 0.000 -0.001 -0.001 -0.000 0.000 -16.786 -0.000 0.000 -16.538 0.000 0.000 -16.537 0.000 -0.000 -16.286 0.000 -0.000 -0.001 -0.001 0.000 -16.539 0.000 0.000 -16.288 0.000 -0.001 -0.001 -0.000 0.000 -16.538 -0.000 0.000 -16.286 -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 0.022 -0.000 -0.000 0.001 -0.000 0.000 -0.006 0.209 0.000 0.072 0.009 -0.000 -0.063 0.003 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.211 0.000 0.000 -1.209 -0.000 -0.000 0.031 0.006 0.000 0.000 0.000 -0.014 0.072 0.000 3.074 -0.040 -0.000 -1.100 0.041 0.000 -0.000 0.030 -0.013 -0.005 -0.021 0.009 0.000 -0.040 3.242 -0.000 0.041 -1.247 0.000 0.000 -0.016 -0.010 -0.010 0.000 -0.000 -1.209 -0.000 -0.000 1.219 0.000 0.000 -0.025 -0.006 -0.000 -0.000 0.000 0.014 -0.063 -0.000 -1.100 0.041 0.000 1.137 -0.042 -0.000 0.000 -0.024 0.014 0.004 0.022 0.003 -0.000 0.041 -1.247 0.000 -0.042 1.263 -0.000 -0.000 0.013 0.009 0.011 -0.000 -0.000 0.031 0.000 0.000 -0.025 -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 -0.000 0.000 0.030 -0.016 -0.000 -0.024 0.013 -0.000 0.000 0.006 0.002 -0.002 -0.000 -0.002 0.000 -0.013 -0.010 -0.000 0.014 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: 2924886 Edisp (eV): -12.37771 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.35929 1133.35929 1133.35929 Ewald -5188.18153 -8234.06934 -7169.60446 -0.00006 0.00007 392.36759 Hartree 6019.48549 3968.50970 4399.02076 0.00003 -0.00003 275.00642 E(xc) -2508.75471 -2513.55154 -2509.89297 0.00004 0.00000 1.12891 Local -9090.80305 -4215.19072 -5494.06230 0.00053 0.00001 -650.26131 n-local -684.33590 -693.53227 -683.91214 0.00418 -0.00347 -2.34235 augment 156.80618 170.65529 155.77000 -0.00037 0.00003 -0.40009 Kinetic 10176.72355 10398.90410 10183.18416 0.06623 -0.00107 -16.12431 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97162 -14.99431 -13.66311 -0.00000 0.00000 0.43083 ------------------------------------------------------------------------------------- Total 0.32771 0.09021 0.19923 -0.00000 0.00000 -0.19432 in kB 0.34462 0.09487 0.20952 -0.00000 0.00000 -0.20434 external pressure = 0.22 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.55 direct lattice vectors reciprocal lattice vectors 19.878023649 -0.000000000 -0.208723786 0.050357645 -0.062281310 0.004841172 9.939011824 8.028090643 -0.104361888 -0.000000000 0.124562619 -0.000000000 -0.918746766 0.000000000 9.556760148 0.001099833 -0.000000000 0.104743705 length of vectors 19.879119442 12.776740070 9.600820806 0.080238962 0.124562619 0.104749479 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.474E-05 0.547E+02 0.126E+03 -.219E-05 -.551E+02 0.482E+00 0.764E-12 0.391E+00 0.177E-03 0.120E-07 0.190E-02 0.126E+03 -.474E-05 -.547E+02 -.126E+03 0.219E-05 0.551E+02 -.482E+00 -.764E-12 -.391E+00 -.177E-03 -.120E-07 -.190E-02 -.140E+03 0.974E-06 0.608E+02 0.139E+03 0.224E-05 -.611E+02 0.630E+00 0.506E-12 0.259E+00 -.428E-04 -.216E-07 -.316E-02 0.140E+03 -.974E-06 -.608E+02 -.139E+03 -.224E-05 0.611E+02 -.630E+00 -.506E-12 -.259E+00 0.428E-04 0.216E-07 0.316E-02 -.352E+02 -.741E+02 -.649E+02 0.346E+02 0.735E+02 0.654E+02 0.542E+00 0.528E+00 -.399E+00 -.122E-02 -.165E-02 -.332E-02 0.352E+02 -.741E+02 0.649E+02 -.346E+02 0.735E+02 -.654E+02 -.542E+00 0.528E+00 0.399E+00 0.122E-02 -.165E-02 0.332E-02 0.352E+02 0.741E+02 0.649E+02 -.346E+02 -.735E+02 -.654E+02 -.542E+00 -.528E+00 0.399E+00 0.122E-02 0.165E-02 0.332E-02 -.352E+02 0.741E+02 -.649E+02 0.346E+02 -.735E+02 0.654E+02 0.542E+00 -.528E+00 -.399E+00 -.122E-02 0.165E-02 -.332E-02 -.889E-11 -.126E-12 -.785E-12 0.257E-11 0.191E-11 -.232E-11 0.775E-25 -.236E-27 -.207E-24 -.392E-12 -.272E-12 0.153E-11 -.521E-13 0.411E-13 -.217E-14 -.144E-12 0.191E-12 0.221E-12 -.110E-24 0.149E-26 0.129E-25 -.619E-12 0.975E-12 -.152E-11 -.104E-13 0.680E-14 -.263E-13 0.433E-14 -.467E-12 0.451E-14 -.291E-25 -.107E-26 0.000E+00 0.645E-12 -.763E-12 0.183E-11 0.266E-11 0.959E-12 -.198E-11 0.961E-12 0.781E-12 0.110E-12 -.323E-25 0.253E-25 0.000E+00 -.387E-12 -.222E-12 -.168E-12 -.113E+01 0.531E+00 0.210E+01 0.112E+01 -.356E+00 -.248E+01 0.903E-02 -.152E+00 0.361E+00 0.233E-03 -.366E-03 0.104E-02 0.113E+01 0.531E+00 -.210E+01 -.112E+01 -.356E+00 0.248E+01 -.903E-02 -.152E+00 -.361E+00 -.233E-03 -.366E-03 -.104E-02 0.113E+01 -.531E+00 -.210E+01 -.112E+01 0.356E+00 0.248E+01 -.903E-02 0.152E+00 -.361E+00 -.233E-03 0.366E-03 -.104E-02 -.113E+01 -.531E+00 0.210E+01 0.112E+01 0.356E+00 -.248E+01 0.903E-02 0.152E+00 0.361E+00 0.233E-03 0.366E-03 0.104E-02 -.544E+02 0.355E+01 -.554E+01 0.535E+02 -.549E+01 0.612E+01 0.951E+00 0.198E+01 -.611E+00 0.120E-02 -.299E-02 -.467E-03 0.544E+02 0.355E+01 0.554E+01 -.535E+02 -.549E+01 -.612E+01 -.951E+00 0.198E+01 0.611E+00 -.120E-02 -.299E-02 0.467E-03 0.544E+02 -.355E+01 0.554E+01 -.535E+02 0.549E+01 -.612E+01 -.951E+00 -.198E+01 0.611E+00 -.120E-02 0.299E-02 0.467E-03 -.544E+02 -.355E+01 -.554E+01 0.535E+02 0.549E+01 0.612E+01 0.951E+00 -.198E+01 -.611E+00 0.120E-02 0.299E-02 -.467E-03 0.515E+02 -.360E+01 0.115E+02 -.540E+02 0.507E+01 -.114E+02 0.246E+01 -.146E+01 -.955E-01 -.134E-02 0.186E-02 -.972E-03 -.515E+02 -.360E+01 -.115E+02 0.540E+02 0.507E+01 0.114E+02 -.246E+01 -.146E+01 0.955E-01 0.134E-02 0.186E-02 0.972E-03 -.515E+02 0.360E+01 -.115E+02 0.540E+02 -.507E+01 0.114E+02 -.246E+01 0.146E+01 0.955E-01 0.134E-02 -.186E-02 0.972E-03 0.515E+02 0.360E+01 0.115E+02 -.540E+02 -.507E+01 -.114E+02 0.246E+01 0.146E+01 -.955E-01 -.134E-02 -.186E-02 -.972E-03 0.120E+02 -.218E-05 -.557E+02 -.124E+02 -.615E-06 0.560E+02 0.386E+00 -.458E-12 -.235E+00 -.124E-02 0.308E-07 -.189E-02 -.120E+02 0.218E-05 0.557E+02 0.124E+02 0.615E-06 -.560E+02 -.386E+00 0.458E-12 0.235E+00 0.124E-02 -.308E-07 0.189E-02 0.350E+02 -.551E-06 0.742E+02 -.356E+02 0.243E-05 -.747E+02 0.595E+00 0.894E-12 0.457E+00 -.542E-02 -.207E-08 -.494E-02 -.350E+02 0.551E-06 -.742E+02 0.356E+02 -.243E-05 0.747E+02 -.595E+00 -.894E-12 -.457E+00 0.542E-02 0.208E-08 0.494E-02 0.209E+02 -.815E+02 0.307E+02 -.211E+02 0.817E+02 -.312E+02 0.248E+00 -.182E+00 0.399E+00 0.314E-02 -.323E-02 0.435E-02 -.209E+02 -.815E+02 -.307E+02 0.211E+02 0.817E+02 0.312E+02 -.248E+00 -.182E+00 -.399E+00 -.314E-02 -.323E-02 -.435E-02 -.209E+02 0.815E+02 -.307E+02 0.211E+02 -.817E+02 0.312E+02 -.248E+00 0.182E+00 -.399E+00 -.314E-02 0.323E-02 -.435E-02 0.209E+02 0.815E+02 0.307E+02 -.211E+02 -.817E+02 -.312E+02 0.248E+00 0.182E+00 0.399E+00 0.314E-02 0.323E-02 0.435E-02 0.240E+02 -.227E+03 0.998E+02 -.340E+02 0.262E+03 -.120E+03 0.100E+02 -.354E+02 0.202E+02 0.204E-02 0.388E-02 -.418E-02 -.240E+02 -.227E+03 -.998E+02 0.340E+02 0.262E+03 0.120E+03 -.100E+02 -.354E+02 -.202E+02 -.204E-02 0.388E-02 0.418E-02 -.240E+02 0.227E+03 -.998E+02 0.340E+02 -.262E+03 0.120E+03 -.100E+02 0.354E+02 -.202E+02 -.204E-02 -.388E-02 0.418E-02 0.240E+02 0.227E+03 0.998E+02 -.340E+02 -.262E+03 -.120E+03 0.100E+02 0.354E+02 0.202E+02 0.204E-02 -.388E-02 -.418E-02 0.955E+01 0.233E+03 0.113E+03 -.183E+02 -.269E+03 -.135E+03 0.881E+01 0.360E+02 0.222E+02 0.111E-02 -.354E-02 -.586E-02 -.955E+01 0.233E+03 -.113E+03 0.183E+02 -.269E+03 0.135E+03 -.881E+01 0.360E+02 -.222E+02 -.111E-02 -.354E-02 0.586E-02 -.955E+01 -.233E+03 -.113E+03 0.183E+02 0.269E+03 0.135E+03 -.881E+01 -.360E+02 -.222E+02 -.111E-02 0.354E-02 0.586E-02 0.955E+01 -.233E+03 0.113E+03 -.183E+02 0.269E+03 -.135E+03 0.881E+01 -.360E+02 0.222E+02 0.111E-02 0.354E-02 -.586E-02 0.351E+02 0.125E+02 -.235E+03 -.492E+02 -.143E+02 0.277E+03 0.141E+02 0.178E+01 -.412E+02 0.291E-02 -.518E-02 -.860E-04 -.351E+02 0.125E+02 0.235E+03 0.492E+02 -.143E+02 -.277E+03 -.141E+02 0.178E+01 0.412E+02 -.290E-02 -.518E-02 0.860E-04 -.351E+02 -.125E+02 0.235E+03 0.492E+02 0.143E+02 -.277E+03 -.141E+02 -.178E+01 0.412E+02 -.291E-02 0.518E-02 0.860E-04 0.351E+02 -.125E+02 -.235E+03 -.492E+02 0.143E+02 0.277E+03 0.141E+02 -.178E+01 -.412E+02 0.290E-02 0.518E-02 -.860E-04 -.123E+02 -.203E+03 0.997E+02 0.389E+01 0.237E+03 -.116E+03 0.844E+01 -.339E+02 0.164E+02 0.341E-02 -.500E-02 -.760E-03 0.123E+02 -.203E+03 -.997E+02 -.389E+01 0.237E+03 0.116E+03 -.844E+01 -.339E+02 -.164E+02 -.341E-02 -.500E-02 0.760E-03 0.123E+02 0.203E+03 -.997E+02 -.389E+01 -.237E+03 0.116E+03 -.844E+01 0.339E+02 -.164E+02 -.341E-02 0.500E-02 0.760E-03 -.123E+02 0.203E+03 0.997E+02 0.389E+01 -.237E+03 -.116E+03 0.844E+01 0.339E+02 0.164E+02 0.341E-02 0.500E-02 -.760E-03 0.789E+01 0.195E+03 0.104E+03 -.182E+02 -.227E+03 -.121E+03 0.104E+02 0.323E+02 0.165E+02 0.806E-03 0.176E-02 -.396E-02 -.789E+01 0.195E+03 -.104E+03 0.182E+02 -.227E+03 0.121E+03 -.104E+02 0.323E+02 -.165E+02 -.806E-03 0.176E-02 0.396E-02 -.789E+01 -.195E+03 -.104E+03 0.182E+02 0.227E+03 0.121E+03 -.104E+02 -.323E+02 -.165E+02 -.806E-03 -.176E-02 0.396E-02 0.789E+01 -.195E+03 0.104E+03 -.182E+02 0.227E+03 -.121E+03 0.104E+02 -.323E+02 0.165E+02 0.806E-03 -.176E-02 -.396E-02 0.258E+02 -.123E+02 -.223E+03 -.383E+02 0.139E+02 0.262E+03 0.125E+02 -.155E+01 -.388E+02 0.370E-02 0.387E-02 0.105E-01 -.258E+02 -.123E+02 0.223E+03 0.383E+02 0.139E+02 -.262E+03 -.125E+02 -.155E+01 0.388E+02 -.370E-02 0.387E-02 -.105E-01 -.258E+02 0.123E+02 0.223E+03 0.383E+02 -.139E+02 -.262E+03 -.125E+02 0.155E+01 0.388E+02 -.370E-02 -.387E-02 -.105E-01 0.258E+02 0.123E+02 -.223E+03 -.383E+02 -.139E+02 0.262E+03 0.125E+02 0.155E+01 -.388E+02 0.370E-02 -.387E-02 0.105E-01 -.247E+03 -.472E+02 -.115E+02 0.287E+03 0.536E+02 0.153E+02 -.404E+02 -.637E+01 -.383E+01 -.580E-02 -.231E-02 -.272E-04 0.247E+03 -.472E+02 0.115E+02 -.287E+03 0.536E+02 -.153E+02 0.404E+02 -.637E+01 0.383E+01 0.580E-02 -.230E-02 0.272E-04 0.247E+03 0.472E+02 0.115E+02 -.287E+03 -.536E+02 -.153E+02 0.404E+02 0.637E+01 0.383E+01 0.580E-02 0.231E-02 0.272E-04 -.247E+03 0.472E+02 -.115E+02 0.287E+03 -.536E+02 0.153E+02 -.404E+02 0.637E+01 -.383E+01 -.580E-02 0.230E-02 -.272E-04 -.278E+03 0.167E+02 -.157E+01 0.325E+03 -.183E+02 0.259E+01 -.469E+02 0.158E+01 -.105E+01 -.418E-02 0.309E-02 0.262E-02 0.278E+03 0.167E+02 0.157E+01 -.325E+03 -.183E+02 -.259E+01 0.469E+02 0.158E+01 0.105E+01 0.418E-02 0.309E-02 -.262E-02 0.278E+03 -.167E+02 0.157E+01 -.325E+03 0.183E+02 -.259E+01 0.469E+02 -.158E+01 0.105E+01 0.418E-02 -.309E-02 -.262E-02 -.278E+03 -.167E+02 -.157E+01 0.325E+03 0.183E+02 0.259E+01 -.469E+02 -.158E+01 -.105E+01 -.418E-02 -.309E-02 0.262E-02 -.111E+02 -.157E-05 -.122E+03 -.307E+01 0.245E-05 0.893E+02 0.142E+02 0.634E-10 0.325E+02 0.110E-01 0.109E-06 -.818E-04 0.111E+02 0.157E-05 0.122E+03 0.307E+01 -.245E-05 -.893E+02 -.142E+02 -.634E-10 -.325E+02 -.110E-01 -.109E-06 0.818E-04 0.100E+01 0.229E-05 -.110E+03 -.542E+01 -.208E-05 0.776E+02 0.440E+01 0.641E-10 0.329E+02 0.357E-02 0.557E-08 -.411E-03 -.100E+01 -.229E-05 0.110E+03 0.542E+01 0.208E-05 -.776E+02 -.440E+01 -.641E-10 -.329E+02 -.357E-02 -.557E-08 0.411E-03 0.260E+02 0.532E+02 -.111E+01 -.310E+02 -.213E+02 -.916E+01 0.494E+01 -.320E+02 0.103E+02 -.725E-02 0.587E-03 0.578E-04 -.260E+02 0.532E+02 0.111E+01 0.310E+02 -.213E+02 0.916E+01 -.494E+01 -.320E+02 -.103E+02 0.725E-02 0.587E-03 -.578E-04 -.260E+02 -.532E+02 0.111E+01 0.310E+02 0.213E+02 0.916E+01 -.494E+01 0.320E+02 -.103E+02 0.725E-02 -.587E-03 -.578E-04 0.260E+02 -.532E+02 -.111E+01 -.310E+02 0.213E+02 -.916E+01 0.494E+01 0.320E+02 0.103E+02 -.725E-02 -.587E-03 0.578E-04 0.188E+02 -.106E+03 0.157E+03 -.536E+02 0.997E+02 -.175E+03 0.348E+02 0.663E+01 0.188E+02 0.161E-02 -.349E-02 0.697E-02 -.188E+02 -.106E+03 -.157E+03 0.536E+02 0.997E+02 0.175E+03 -.348E+02 0.663E+01 -.188E+02 -.161E-02 -.349E-02 -.697E-02 -.188E+02 0.106E+03 -.157E+03 0.536E+02 -.997E+02 0.175E+03 -.348E+02 -.663E+01 -.188E+02 -.161E-02 0.349E-02 -.697E-02 0.188E+02 0.106E+03 0.157E+03 -.536E+02 -.997E+02 -.175E+03 0.348E+02 -.663E+01 0.188E+02 0.161E-02 0.349E-02 0.697E-02 0.223E+02 0.105E+03 0.111E+03 -.593E+02 -.925E+02 -.114E+03 0.370E+02 -.123E+02 0.271E+01 -.477E-02 -.286E-02 -.395E-02 -.223E+02 0.105E+03 -.111E+03 0.593E+02 -.925E+02 0.114E+03 -.370E+02 -.123E+02 -.271E+01 0.477E-02 -.286E-02 0.395E-02 -.223E+02 -.105E+03 -.111E+03 0.593E+02 0.925E+02 0.114E+03 -.370E+02 0.123E+02 -.271E+01 0.477E-02 0.286E-02 0.395E-02 0.223E+02 -.105E+03 0.111E+03 -.593E+02 0.925E+02 -.114E+03 0.370E+02 0.123E+02 0.271E+01 -.477E-02 0.286E-02 -.395E-02 -.167E+02 0.345E+02 -.288E+02 0.379E+02 -.123E+02 0.419E+02 -.212E+02 -.222E+02 -.130E+02 -.377E-02 0.153E-02 -.257E-02 0.167E+02 0.345E+02 0.288E+02 -.379E+02 -.123E+02 -.419E+02 0.212E+02 -.222E+02 0.130E+02 0.377E-02 0.153E-02 0.257E-02 0.167E+02 -.345E+02 0.288E+02 -.379E+02 0.123E+02 -.419E+02 0.212E+02 0.222E+02 0.130E+02 0.377E-02 -.153E-02 0.257E-02 -.167E+02 -.345E+02 -.288E+02 0.379E+02 0.123E+02 0.419E+02 -.212E+02 0.222E+02 -.130E+02 -.377E-02 -.153E-02 -.257E-02 0.337E+02 0.328E-05 -.522E+02 -.619E+02 0.376E-07 0.293E+02 0.282E+02 0.447E-10 0.229E+02 -.191E-02 -.161E-07 0.133E-02 -.337E+02 -.328E-05 0.522E+02 0.619E+02 -.376E-07 -.293E+02 -.282E+02 -.447E-10 -.229E+02 0.191E-02 0.161E-07 -.133E-02 -.734E+02 0.170E-05 -.366E+02 0.813E+02 0.544E-06 0.380E+02 -.789E+01 -.274E-11 -.140E+01 0.960E-04 0.129E-07 0.387E-03 0.734E+02 -.170E-05 0.366E+02 -.813E+02 -.544E-06 -.380E+02 0.789E+01 0.274E-11 0.140E+01 -.960E-04 -.129E-07 -.387E-03 0.309E+02 -.276E-06 -.939E+02 -.349E+02 0.411E-06 0.101E+03 0.398E+01 -.146E-10 -.750E+01 0.457E-03 0.752E-09 0.119E-02 -.309E+02 0.276E-06 0.939E+02 0.349E+02 -.411E-06 -.101E+03 -.398E+01 0.146E-10 0.750E+01 -.457E-03 -.753E-09 -.119E-02 -.534E+02 -.106E-05 -.388E+02 0.602E+02 -.183E-06 0.417E+02 -.680E+01 -.544E-11 -.278E+01 0.144E-03 0.873E-10 -.786E-05 0.534E+02 0.106E-05 0.388E+02 -.602E+02 0.183E-06 -.417E+02 0.680E+01 0.544E-11 0.278E+01 -.144E-03 -.872E-10 0.786E-05 0.479E+02 -.557E-07 -.900E+02 -.531E+02 0.636E-07 0.968E+02 0.516E+01 -.130E-10 -.668E+01 0.252E-03 -.219E-08 -.219E-04 -.479E+02 0.557E-07 0.900E+02 0.531E+02 -.636E-07 -.968E+02 -.516E+01 0.130E-10 0.668E+01 -.252E-03 0.219E-08 0.219E-04 -.362E+02 0.272E+02 -.490E+02 0.406E+02 -.292E+02 0.542E+02 -.440E+01 0.191E+01 -.518E+01 -.175E-03 0.118E-03 0.980E-04 0.362E+02 0.272E+02 0.490E+02 -.406E+02 -.292E+02 -.542E+02 0.440E+01 0.191E+01 0.518E+01 0.175E-03 0.118E-03 -.980E-04 0.362E+02 -.272E+02 0.490E+02 -.406E+02 0.292E+02 -.542E+02 0.440E+01 -.191E+01 0.518E+01 0.175E-03 -.118E-03 -.980E-04 -.362E+02 -.272E+02 -.490E+02 0.406E+02 0.292E+02 0.542E+02 -.440E+01 -.191E+01 -.518E+01 -.175E-03 -.118E-03 0.980E-04 0.414E+02 0.655E+02 0.188E+02 -.456E+02 -.717E+02 -.206E+02 0.418E+01 0.614E+01 0.181E+01 -.517E-03 0.482E-03 -.283E-03 -.414E+02 0.655E+02 -.188E+02 0.456E+02 -.717E+02 0.206E+02 -.418E+01 0.614E+01 -.181E+01 0.517E-03 0.482E-03 0.283E-03 -.414E+02 -.655E+02 -.188E+02 0.456E+02 0.717E+02 0.206E+02 -.418E+01 -.614E+01 -.181E+01 0.517E-03 -.482E-03 0.283E-03 0.414E+02 -.655E+02 0.188E+02 -.456E+02 0.717E+02 -.206E+02 0.418E+01 -.614E+01 0.181E+01 -.517E-03 -.482E-03 -.283E-03 -.629E+02 -.188E+02 0.459E+02 0.699E+02 0.185E+02 -.494E+02 -.699E+01 0.291E+00 0.348E+01 0.103E-04 -.511E-03 0.468E-03 0.629E+02 -.188E+02 -.459E+02 -.699E+02 0.185E+02 0.494E+02 0.699E+01 0.291E+00 -.348E+01 -.103E-04 -.511E-03 -.468E-03 0.629E+02 0.188E+02 -.459E+02 -.699E+02 -.185E+02 0.494E+02 0.699E+01 -.291E+00 -.348E+01 -.103E-04 0.511E-03 -.468E-03 -.629E+02 0.188E+02 0.459E+02 0.699E+02 -.185E+02 -.494E+02 -.699E+01 -.291E+00 0.348E+01 0.103E-04 0.511E-03 0.468E-03 -.181E+02 -.452E+02 -.242E+02 0.193E+02 0.487E+02 0.311E+02 -.119E+01 -.352E+01 -.692E+01 0.241E-03 -.785E-03 0.493E-03 0.181E+02 -.452E+02 0.242E+02 -.193E+02 0.487E+02 -.311E+02 0.119E+01 -.352E+01 0.692E+01 -.241E-03 -.785E-03 -.493E-03 0.181E+02 0.452E+02 0.242E+02 -.193E+02 -.487E+02 -.311E+02 0.119E+01 0.352E+01 0.692E+01 -.241E-03 0.785E-03 -.493E-03 -.181E+02 0.452E+02 -.242E+02 0.193E+02 -.487E+02 0.311E+02 -.119E+01 0.352E+01 -.692E+01 0.241E-03 0.785E-03 0.493E-03 -.525E+02 0.259E+02 0.653E+02 0.581E+02 -.261E+02 -.716E+02 -.555E+01 0.192E+00 0.631E+01 -.413E-03 -.349E-03 -.439E-03 0.525E+02 0.259E+02 -.653E+02 -.581E+02 -.261E+02 0.716E+02 0.555E+01 0.192E+00 -.631E+01 0.413E-03 -.349E-03 0.439E-03 0.525E+02 -.259E+02 -.653E+02 -.581E+02 0.261E+02 0.716E+02 0.555E+01 -.192E+00 -.631E+01 0.413E-03 0.349E-03 0.439E-03 -.525E+02 -.259E+02 0.653E+02 0.581E+02 0.261E+02 -.716E+02 -.555E+01 -.192E+00 0.631E+01 -.413E-03 0.349E-03 -.439E-03 -.322E+02 0.517E+02 -.237E+02 0.350E+02 -.558E+02 0.300E+02 -.283E+01 0.419E+01 -.625E+01 -.366E-03 0.290E-03 -.687E-03 0.322E+02 0.517E+02 0.237E+02 -.350E+02 -.558E+02 -.300E+02 0.283E+01 0.419E+01 0.625E+01 0.366E-03 0.290E-03 0.687E-03 0.322E+02 -.517E+02 0.237E+02 -.350E+02 0.558E+02 -.300E+02 0.283E+01 -.419E+01 0.625E+01 0.366E-03 -.290E-03 0.687E-03 -.322E+02 -.517E+02 -.237E+02 0.350E+02 0.558E+02 0.300E+02 -.283E+01 -.419E+01 -.625E+01 -.366E-03 -.290E-03 -.687E-03 -.333E+01 0.799E+02 -.289E+01 0.409E+01 -.876E+02 0.228E+01 -.802E+00 0.765E+01 0.601E+00 -.428E-03 0.286E-03 -.136E-04 0.333E+01 0.799E+02 0.289E+01 -.409E+01 -.876E+02 -.228E+01 0.802E+00 0.765E+01 -.601E+00 0.428E-03 0.286E-03 0.135E-04 0.333E+01 -.799E+02 0.289E+01 -.409E+01 0.876E+02 -.228E+01 0.802E+00 -.765E+01 -.601E+00 0.428E-03 -.286E-03 0.136E-04 -.333E+01 -.799E+02 -.289E+01 0.409E+01 0.876E+02 0.228E+01 -.802E+00 -.765E+01 0.601E+00 -.428E-03 -.286E-03 -.135E-04 0.464E+02 -.995E+01 0.212E+02 -.532E+02 0.117E+02 -.251E+02 0.677E+01 -.173E+01 0.383E+01 -.312E-03 0.283E-04 0.281E-04 -.464E+02 -.995E+01 -.212E+02 0.532E+02 0.117E+02 0.251E+02 -.677E+01 -.173E+01 -.383E+01 0.312E-03 0.283E-04 -.281E-04 -.464E+02 0.995E+01 -.212E+02 0.532E+02 -.117E+02 0.251E+02 -.677E+01 0.173E+01 -.383E+01 0.312E-03 -.283E-04 -.281E-04 0.464E+02 0.995E+01 0.212E+02 -.532E+02 -.117E+02 -.251E+02 0.677E+01 0.173E+01 0.383E+01 -.312E-03 -.283E-04 0.281E-04 -.593E+02 0.136E-05 0.158E+02 0.664E+02 0.175E-06 -.183E+02 -.706E+01 0.482E-11 0.248E+01 0.311E-03 -.395E-08 -.770E-04 0.593E+02 -.136E-05 -.158E+02 -.664E+02 -.175E-06 0.183E+02 0.706E+01 -.482E-11 -.248E+01 -.311E-03 0.395E-08 0.770E-04 0.134E+02 -.364E-07 -.801E+02 -.138E+02 -.122E-07 0.883E+02 0.427E+00 -.159E-10 -.814E+01 -.178E-04 0.442E-08 -.378E-03 -.134E+02 0.364E-07 0.801E+02 0.138E+02 0.122E-07 -.883E+02 -.427E+00 0.159E-10 0.814E+01 0.178E-04 -.442E-08 0.378E-03 ----------------------------------------------------------------------------------------------- -.164E-09 0.673E-10 0.124E-09 -.163E-12 -.149E-12 -.853E-13 0.533E-14 -.133E-13 -.107E-13 0.218E-10 -.674E-10 0.203E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41927 0.00000 3.86536 0.004253 -0.000000 -0.005305 5.54001 0.00000 5.48268 -0.004253 0.000000 0.005305 2.93961 0.00000 8.87552 0.001919 0.000000 0.006130 16.01966 0.00000 0.47251 -0.001919 -0.000000 -0.006130 22.98812 4.93652 7.79492 0.000537 0.003824 -0.000170 15.84918 4.93652 1.34439 -0.000537 0.003824 0.000170 5.91017 3.09157 1.44875 -0.000537 -0.003824 0.000170 13.04911 3.09157 7.89928 0.000537 -0.003824 -0.000170 9.47964 0.00000 4.67402 -0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.51013 4.01405 4.72620 -0.000000 0.000000 -0.000000 14.44914 4.01405 4.62184 -0.000000 0.000000 -0.000000 19.68429 4.01711 2.14659 -0.001555 -0.002609 -0.006203 19.15301 4.01711 6.99272 0.001555 -0.002609 0.006203 9.21400 4.01098 7.09708 0.001555 0.002609 0.006203 9.74528 4.01098 2.25095 -0.001555 0.002609 -0.006203 21.31344 5.27973 4.72171 0.016858 0.025652 -0.011992 17.52386 5.27973 4.41760 -0.016858 0.025652 0.011992 7.58485 2.74836 4.52196 -0.016858 -0.025652 0.011992 11.37443 2.74836 4.82607 0.016858 -0.025652 -0.011992 17.03106 2.74701 9.25113 -0.040644 -0.004529 0.022449 21.80624 2.74701 -0.11182 0.040644 -0.004529 -0.022449 11.86722 5.28108 -0.00746 0.040644 0.004529 -0.022449 7.09205 5.28108 9.35549 -0.040644 0.004529 0.022449 3.88900 0.00000 2.56692 -0.004348 0.000000 0.005266 15.07028 0.00000 6.78111 0.004348 -0.000000 -0.005266 2.26376 0.00000 5.79909 -0.009647 0.000000 0.003097 16.69552 0.00000 3.54895 0.009647 -0.000000 -0.003097 23.38989 6.24102 1.02542 0.011239 -0.006591 0.003552 15.44741 6.24102 8.11389 -0.011239 -0.006591 -0.003552 5.50840 1.78707 8.21825 -0.011239 0.006591 -0.003552 13.45088 1.78707 1.12979 0.011239 0.006591 0.003552 20.42340 3.85930 8.57579 -0.014081 0.017909 -0.012907 18.41390 3.85930 0.56352 0.014081 0.017909 0.012907 8.47488 4.16879 0.66788 0.014081 -0.017909 0.012907 10.48439 4.16879 8.68015 -0.014081 -0.017909 -0.012907 20.90322 4.16987 3.83330 -0.011167 -0.014035 -0.004829 17.93408 4.16987 5.30602 0.011167 -0.014035 0.004829 7.99507 3.85822 5.41038 0.011167 0.014035 0.004829 10.96421 3.85822 3.93766 -0.011167 0.014035 -0.004829 20.73726 5.09719 6.06799 -0.014930 -0.002817 -0.001112 18.10004 5.09719 3.07132 0.014930 -0.002817 0.001112 8.16103 2.93090 3.17568 0.014930 0.002817 0.001112 10.79825 2.93090 6.17236 -0.014930 0.002817 -0.001112 20.86736 6.59163 4.13042 0.009539 -0.007888 0.004843 17.96994 6.59163 5.00889 -0.009539 -0.007888 -0.004843 8.03093 1.43646 5.11325 -0.009539 0.007888 -0.004843 10.92835 1.43646 4.23478 0.009539 0.007888 0.004843 20.37192 1.44726 8.87028 -0.004640 -0.006232 0.003493 18.46538 1.44726 0.26904 0.004640 -0.006232 -0.003493 8.52637 6.58084 0.37340 0.004640 0.006232 -0.003493 10.43291 6.58084 8.97464 -0.004640 0.006232 0.003493 21.27194 2.94822 1.26680 -0.022212 0.008732 0.026195 17.56536 2.94822 7.87251 0.022212 0.008732 -0.026195 7.62635 5.07987 7.97687 0.022212 -0.008732 -0.026195 11.33292 5.07987 1.37116 -0.022212 -0.008732 0.026195 22.80091 5.35103 4.82032 -0.010492 0.002685 -0.002090 16.03639 5.35103 4.31900 0.010492 0.002685 0.002090 6.09738 2.67706 4.42336 0.010492 -0.002685 0.002090 12.86189 2.67706 4.92468 -0.010492 -0.002685 -0.002090 3.39867 2.69347 0.11617 0.005794 -0.001667 -0.002022 15.56060 2.69347 9.23186 -0.005794 -0.001667 0.002022 25.49961 5.33462 9.12750 -0.005794 0.001667 0.002022 13.33769 5.33462 0.01181 0.005794 0.001667 -0.002022 0.72291 0.00000 1.95170 0.000581 -0.000000 -0.027045 18.23636 0.00000 7.39633 -0.000581 0.000000 0.027045 10.00553 0.00000 6.63579 -0.014879 0.000000 0.007735 8.95375 0.00000 2.71225 0.014879 -0.000000 -0.007735 3.65221 2.74901 6.12326 -0.005783 -0.007306 0.002864 15.30706 2.74901 3.22477 0.005783 -0.007306 -0.002864 25.24607 5.27908 3.12041 0.005783 0.007306 -0.002864 13.59123 5.27908 6.01890 -0.005783 0.007306 0.002864 20.40317 5.84177 1.49293 0.009266 -0.012125 -0.004342 18.43413 5.84177 7.64638 -0.009266 -0.012125 0.004342 8.49512 2.18632 7.75074 -0.009266 0.012125 0.004342 10.46416 2.18632 1.59729 0.009266 0.012125 -0.004342 19.82168 2.21231 6.19553 -0.003320 0.002208 0.003250 19.01562 2.21231 2.94379 0.003320 0.002208 -0.003250 9.07661 5.81578 3.04815 0.003320 -0.002208 -0.003250 9.88267 5.81578 6.29989 -0.003320 -0.002208 0.003250 3.60258 2.99408 3.19579 0.006697 -0.007774 0.004461 15.35670 2.99408 6.15225 -0.006697 -0.007774 -0.004461 25.29571 5.03401 6.04789 -0.006697 0.007774 -0.004461 13.54159 5.03401 3.09143 0.006697 0.007774 0.004461 12.28905 0.00000 7.89696 -0.003141 -0.000000 -0.010975 6.67022 0.00000 1.45108 0.003141 0.000000 0.010975 1.68825 0.00000 2.13937 0.000010 0.000000 0.000761 17.27102 0.00000 7.20867 -0.000010 -0.000000 -0.000761 0.27891 0.00000 2.81554 -0.002279 0.000000 0.010106 18.68037 0.00000 6.53249 0.002279 -0.000000 -0.010106 10.92481 0.00000 7.02829 0.005926 -0.000000 -0.000696 8.03446 0.00000 2.31975 -0.005926 0.000000 0.000696 9.41506 0.00000 7.40771 0.006986 -0.000000 -0.012977 9.54422 0.00000 1.94033 -0.006986 0.000000 0.012977 4.27404 2.45508 6.85698 0.007013 -0.008794 0.003065 14.68523 2.45508 2.49105 -0.007013 -0.008794 -0.003065 24.62425 5.57301 2.38669 -0.007013 0.008794 -0.003065 14.21306 5.57301 6.75262 0.007013 0.008794 0.003065 3.12303 1.94057 5.89815 0.002095 -0.001683 -0.004037 15.83624 1.94057 3.44989 -0.002095 -0.001683 0.004037 25.77526 6.08752 3.34552 -0.002095 0.001683 0.004037 13.06205 6.08752 5.79379 0.002095 0.001683 -0.004037 21.29938 5.80764 1.07480 0.000240 0.001842 -0.015532 17.53792 5.80764 8.06451 -0.000240 0.001842 0.015532 7.59891 2.22045 8.16888 -0.000240 -0.001842 0.015532 11.36037 2.22045 1.17916 0.000240 -0.001842 -0.015532 20.57495 6.28056 2.36181 -0.005285 0.020052 0.001258 18.26235 6.28056 6.77750 0.005285 0.020052 -0.001258 8.32334 1.74753 6.88186 0.005285 -0.020052 -0.001258 10.63594 1.74753 2.46618 -0.005285 -0.020052 0.001258 20.48295 2.18519 5.48015 0.004259 0.010430 -0.022179 18.35435 2.18519 3.65916 -0.004259 0.010430 0.022179 8.41534 5.84290 3.76352 -0.004259 -0.010430 0.022179 10.54394 5.84290 5.58452 0.004259 -0.010430 -0.022179 20.19196 1.69752 6.94953 0.018532 -0.001189 0.007878 18.64534 1.69752 2.18979 -0.018532 -0.001189 -0.007878 8.70632 6.33057 2.29415 -0.018532 0.001189 -0.007878 10.25295 6.33057 7.05389 0.018532 0.001189 0.007878 3.69675 2.01227 3.11258 -0.009405 0.009087 0.003477 15.26252 2.01227 6.23546 0.009405 0.009087 -0.003477 25.20153 6.01583 6.13110 0.009405 -0.009087 -0.003477 13.63577 6.01583 3.00821 -0.009405 -0.009087 0.003477 22.63963 3.19607 2.51082 0.002363 0.006095 -0.001246 16.19767 3.19607 6.62849 -0.002363 0.006095 0.001246 6.25865 4.83202 6.73286 -0.002363 -0.006095 0.001246 12.70062 4.83202 2.61518 0.002363 -0.006095 -0.001246 13.23552 0.00000 7.59724 -0.001390 -0.000000 -0.000911 5.72375 0.00000 1.75080 0.001390 0.000000 0.000911 12.26553 0.00000 8.87749 -0.000768 0.000000 0.004794 6.69374 0.00000 0.47055 0.000768 -0.000000 -0.004794 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7435047589 eV energy without entropy= -689.7435047589 energy(sigma->0) = -689.74350476 d Force = 0.3292407E-04[ 0.154E-04, 0.504E-04] d Energy = 0.2319989E-04 0.972E-05 d Force = 0.8845117E-01[ 0.883E-01, 0.886E-01] d Ewald = 0.8729619E-01 0.115E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8242291E-03 (-0.9125164E-02) number of electron 560.0000021 magnetization augmentation part 35.0931282 magnetization free energy = -0.677366624292E+03 energy without entropy= -0.677366624292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1465096E-03 (-0.2157586E-03) number of electron 560.0000021 magnetization augmentation part 35.0912922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0816 1.0816 free energy = -0.677366770801E+03 energy without entropy= -0.677366770801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2628020E-04 (-0.7194304E-05) number of electron 560.0000021 magnetization augmentation part 35.0904103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4479 1.1349 1.7610 free energy = -0.677366744521E+03 energy without entropy= -0.677366744521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.7218281E-05 (-0.3035452E-05) number of electron 560.0000021 magnetization augmentation part 35.0904103 magnetization free energy = -0.677366737303E+03 energy without entropy= -0.677366737303E+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 -35.4910 2 -35.4910 3 -35.1093 4 -35.1093 5 -35.0352 6 -35.0352 7 -35.0352 8 -35.0352 9 -39.1206 10 -39.1558 11 -39.0400 12 -39.0400 13 -39.0307 14 -39.0307 15 -39.0307 16 -39.0307 17 -95.1359 18 -95.1359 19 -95.1359 20 -95.1359 21 -94.8382 22 -94.8382 23 -94.8382 24 -94.8382 25 -93.8688 26 -93.8688 27 -93.3266 28 -93.3266 29 -93.2289 30 -93.2289 31 -93.2289 32 -93.2289 33 -74.4026 34 -74.4026 35 -74.4026 36 -74.4026 37 -74.6330 38 -74.6330 39 -74.6330 40 -74.6330 41 -74.6174 42 -74.6174 43 -74.6174 44 -74.6174 45 -74.8178 46 -74.8178 47 -74.8178 48 -74.8178 49 -74.5690 50 -74.5690 51 -74.5690 52 -74.5690 53 -74.5000 54 -74.5000 55 -74.5000 56 -74.5000 57 -74.7087 58 -74.7087 59 -74.7087 60 -74.7087 61 -74.1671 62 -74.1671 63 -74.1671 64 -74.1671 65 -75.1996 66 -75.1996 67 -74.8725 68 -74.8725 69 -75.0996 70 -75.0996 71 -75.0996 72 -75.0996 73 -74.8315 74 -74.8316 75 -74.8315 76 -74.8316 77 -75.3558 78 -75.3557 79 -75.3558 80 -75.3557 81 -75.1109 82 -75.1109 83 -75.1109 84 -75.1109 85 -75.0598 86 -75.0598 87 -38.7154 88 -38.7154 89 -39.1199 90 -39.1199 91 -38.0196 92 -38.0196 93 -38.9506 94 -38.9506 95 -38.2515 96 -38.2515 97 -38.2515 98 -38.2515 99 -38.5695 100 -38.5695 101 -38.5695 102 -38.5695 103 -38.2204 104 -38.2204 105 -38.2204 106 -38.2204 107 -38.4754 108 -38.4754 109 -38.4754 110 -38.4754 111 -39.1020 112 -39.1020 113 -39.1020 114 -39.1020 115 -38.8298 116 -38.8298 117 -38.8298 118 -38.8298 119 -38.6010 120 -38.6010 121 -38.6010 122 -38.6010 123 -38.4547 124 -38.4547 125 -38.4547 126 -38.4547 127 -38.5665 128 -38.5665 129 -38.7329 130 -38.7329 E-fermi : -0.2388 XC(G=0): -8.5450 alpha+bet : -7.7322 Fermi energy: -0.2388239378 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2083 2.00000 2 -28.2083 2.00000 3 -27.8449 2.00000 4 -27.8449 2.00000 5 -27.7656 2.00000 6 -27.7656 2.00000 7 -27.7593 2.00000 8 -27.7593 2.00000 9 -23.5619 2.00000 10 -23.5531 2.00000 11 -23.4958 2.00000 12 -23.4930 2.00000 13 -23.2470 2.00000 14 -23.2413 2.00000 15 -23.1866 2.00000 16 -23.1820 2.00000 17 -20.1166 2.00000 18 -20.0855 2.00000 19 -20.0640 2.00000 20 -20.0321 2.00000 21 -19.9240 2.00000 22 -19.9017 2.00000 23 -19.8879 2.00000 24 -19.8859 2.00000 25 -19.8488 2.00000 26 -19.8268 2.00000 27 -19.7874 2.00000 28 -19.7855 2.00000 29 -19.7134 2.00000 30 -19.7101 2.00000 31 -19.6751 2.00000 32 -19.6675 2.00000 33 -19.6602 2.00000 34 -19.6524 2.00000 35 -19.6413 2.00000 36 -19.6282 2.00000 37 -19.4132 2.00000 38 -19.3745 2.00000 39 -19.3687 2.00000 40 -19.3563 2.00000 41 -19.3226 2.00000 42 -19.3225 2.00000 43 -19.2977 2.00000 44 -19.2939 2.00000 45 -19.2814 2.00000 46 -19.2783 2.00000 47 -19.2274 2.00000 48 -19.2215 2.00000 49 -19.1967 2.00000 50 -19.1582 2.00000 51 -19.0922 2.00000 52 -19.0691 2.00000 53 -19.0636 2.00000 54 -19.0533 2.00000 55 -19.0070 2.00000 56 -19.0061 2.00000 57 -19.0034 2.00000 58 -18.9895 2.00000 59 -18.9540 2.00000 60 -18.9333 2.00000 61 -18.8968 2.00000 62 -18.8723 2.00000 63 -13.5281 2.00000 64 -13.5268 2.00000 65 -12.9838 2.00000 66 -12.9786 2.00000 67 -12.9107 2.00000 68 -12.9084 2.00000 69 -12.8467 2.00000 70 -12.8439 2.00000 71 -11.7100 2.00000 72 -11.7094 2.00000 73 -11.7094 2.00000 74 -11.7082 2.00000 75 -11.6826 2.00000 76 -11.6825 2.00000 77 -11.3807 2.00000 78 -11.3750 2.00000 79 -11.3539 2.00000 80 -11.3528 2.00000 81 -11.3469 2.00000 82 -11.3457 2.00000 83 -11.3335 2.00000 84 -11.3323 2.00000 85 -11.3076 2.00000 86 -11.3059 2.00000 87 -11.2807 2.00000 88 -11.2764 2.00000 89 -11.2540 2.00000 90 -11.2513 2.00000 91 -11.2507 2.00000 92 -11.2487 2.00000 93 -11.2396 2.00000 94 -11.2373 2.00000 95 -9.6016 2.00000 96 -9.4323 2.00000 97 -9.3944 2.00000 98 -9.2288 2.00000 99 -9.2263 2.00000 100 -8.9891 2.00000 101 -8.9794 2.00000 102 -8.8295 2.00000 103 -8.1594 2.00000 104 -8.0186 2.00000 105 -7.9596 2.00000 106 -7.8659 2.00000 107 -7.8521 2.00000 108 -7.8210 2.00000 109 -7.7763 2.00000 110 -7.7481 2.00000 111 -7.7459 2.00000 112 -7.6557 2.00000 113 -7.6363 2.00000 114 -7.6066 2.00000 115 -7.5980 2.00000 116 -7.5791 2.00000 117 -7.5385 2.00000 118 -7.5004 2.00000 119 -7.4692 2.00000 120 -7.4565 2.00000 121 -7.3886 2.00000 122 -7.3177 2.00000 123 -7.3019 2.00000 124 -7.1992 2.00000 125 -7.1310 2.00000 126 -7.1116 2.00000 127 -7.0942 2.00000 128 -7.0083 2.00000 129 -6.9171 2.00000 130 -6.8703 2.00000 131 -6.7793 2.00000 132 -6.7728 2.00000 133 -6.7455 2.00000 134 -6.7210 2.00000 135 -6.6756 2.00000 136 -6.6403 2.00000 137 -6.5153 2.00000 138 -6.5121 2.00000 139 -6.5097 2.00000 140 -6.3880 2.00000 141 -6.3649 2.00000 142 -6.3592 2.00000 143 -6.2406 2.00000 144 -6.2321 2.00000 145 -6.0802 2.00000 146 -6.0762 2.00000 147 -5.8895 2.00000 148 -5.8487 2.00000 149 -5.4997 2.00000 150 -5.4659 2.00000 151 -5.3204 2.00000 152 -5.3010 2.00000 153 -5.0978 2.00000 154 -5.0299 2.00000 155 -5.0276 2.00000 156 -4.9883 2.00000 157 -4.9641 2.00000 158 -4.8175 2.00000 159 -4.7318 2.00000 160 -4.7147 2.00000 161 -4.7100 2.00000 162 -4.6124 2.00000 163 -4.5826 2.00000 164 -4.5524 2.00000 165 -4.4797 2.00000 166 -4.4502 2.00000 167 -4.2934 2.00000 168 -4.2803 2.00000 169 -3.9391 2.00000 170 -3.8520 2.00000 171 -3.8299 2.00000 172 -3.7970 2.00000 173 -3.7586 2.00000 174 -3.7321 2.00000 175 -3.6560 2.00000 176 -3.6165 2.00000 177 -3.6127 2.00000 178 -3.5772 2.00000 179 -3.5414 2.00000 180 -3.4910 2.00000 181 -3.4019 2.00000 182 -3.3878 2.00000 183 -3.3825 2.00000 184 -3.3764 2.00000 185 -3.3358 2.00000 186 -3.3180 2.00000 187 -3.2966 2.00000 188 -3.2649 2.00000 189 -3.2586 2.00000 190 -3.2352 2.00000 191 -3.1806 2.00000 192 -3.1306 2.00000 193 -3.1145 2.00000 194 -3.0949 2.00000 195 -3.0508 2.00000 196 -2.9845 2.00000 197 -2.9664 2.00000 198 -2.9599 2.00000 199 -2.9422 2.00000 200 -2.8881 2.00000 201 -2.8711 2.00000 202 -2.8057 2.00000 203 -2.7297 2.00000 204 -2.7267 2.00000 205 -2.7144 2.00000 206 -2.6792 2.00000 207 -2.6671 2.00000 208 -2.6526 2.00000 209 -2.5366 2.00000 210 -2.5192 2.00000 211 -2.4400 2.00000 212 -2.4046 2.00000 213 -2.4012 2.00000 214 -2.3972 2.00000 215 -2.3507 2.00000 216 -2.3355 2.00000 217 -2.3179 2.00000 218 -2.2468 2.00000 219 -2.2347 2.00000 220 -2.1526 2.00000 221 -2.0809 2.00000 222 -2.0752 2.00000 223 -2.0626 2.00000 224 -1.9304 2.00000 225 -1.9295 2.00000 226 -1.9158 2.00000 227 -1.8999 2.00000 228 -1.8804 2.00000 229 -1.6887 2.00000 230 -1.6831 2.00000 231 -1.6826 2.00000 232 -1.6660 2.00000 233 -1.6290 2.00000 234 -1.6220 2.00000 235 -1.5639 2.00000 236 -1.5278 2.00000 237 -1.4343 2.00000 238 -1.4213 2.00000 239 -1.4114 2.00000 240 -1.3570 2.00000 241 -1.3248 2.00000 242 -1.3161 2.00000 243 -1.3105 2.00000 244 -1.3049 2.00000 245 -1.2694 2.00000 246 -1.2219 2.00000 247 -1.2217 2.00000 248 -1.1984 2.00000 249 -1.1974 2.00000 250 -1.1789 2.00000 251 -1.1434 2.00000 252 -1.1085 2.00000 253 -1.0978 2.00000 254 -1.0833 2.00000 255 -1.0744 2.00000 256 -1.0601 2.00000 257 -1.0409 2.00000 258 -1.0281 2.00000 259 -1.0117 2.00000 260 -1.0033 2.00000 261 -0.9923 2.00000 262 -0.9812 2.00000 263 -0.9801 2.00000 264 -0.9783 2.00000 265 -0.9666 2.00000 266 -0.9538 2.00000 267 -0.8953 2.00000 268 -0.8899 2.00000 269 -0.8643 2.00000 270 -0.8464 2.00000 271 -0.8036 2.00000 272 -0.8027 2.00000 273 -0.8017 2.00000 274 -0.7732 2.00000 275 -0.6974 2.00000 276 -0.6921 2.00000 277 -0.6909 2.00000 278 -0.6865 2.00000 279 -0.4936 2.00000 280 -0.4830 2.00000 281 4.4637 0.00000 282 5.5972 0.00000 283 5.7849 0.00000 284 6.0812 0.00000 285 6.1954 0.00000 286 6.3689 0.00000 287 6.4273 0.00000 288 6.5041 0.00000 289 6.6403 0.00000 290 6.7229 0.00000 291 6.8432 0.00000 292 6.9301 0.00000 293 6.9932 0.00000 294 7.0181 0.00000 295 7.1600 0.00000 296 7.1842 0.00000 297 7.1946 0.00000 298 7.2589 0.00000 299 7.4120 0.00000 300 7.4788 0.00000 301 7.4920 0.00000 302 7.4939 0.00000 303 7.5810 0.00000 304 7.5858 0.00000 305 7.6026 0.00000 306 7.6266 0.00000 307 7.6345 0.00000 308 7.7256 0.00000 309 7.7781 0.00000 310 7.7939 0.00000 311 7.8275 0.00000 312 7.8336 0.00000 313 7.8509 0.00000 314 7.9399 0.00000 315 7.9426 0.00000 316 7.9447 0.00000 317 7.9977 0.00000 318 8.0035 0.00000 319 8.0337 0.00000 320 8.0707 0.00000 321 8.0797 0.00000 322 8.1215 0.00000 323 8.1523 0.00000 324 8.2267 0.00000 325 8.2674 0.00000 326 8.2696 0.00000 327 8.2714 0.00000 328 8.2930 0.00000 329 8.3682 0.00000 330 8.4133 0.00000 331 8.4560 0.00000 332 8.4987 0.00000 333 8.5010 0.00000 334 8.5225 0.00000 335 8.5238 0.00000 336 8.5825 0.00000 337 8.6043 0.00000 338 8.6120 0.00000 339 8.7166 0.00000 340 8.7363 0.00000 341 8.7366 0.00000 342 8.7586 0.00000 343 8.7719 0.00000 344 8.8046 0.00000 345 8.8254 0.00000 346 8.8666 0.00000 347 8.9054 0.00000 348 8.9475 0.00000 349 8.9605 0.00000 350 9.0407 0.00000 351 9.0482 0.00000 352 9.0502 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2083 2.00000 2 -28.2083 2.00000 3 -27.8449 2.00000 4 -27.8449 2.00000 5 -27.7656 2.00000 6 -27.7656 2.00000 7 -27.7593 2.00000 8 -27.7593 2.00000 9 -23.5612 2.00000 10 -23.5539 2.00000 11 -23.4966 2.00000 12 -23.4921 2.00000 13 -23.2474 2.00000 14 -23.2409 2.00000 15 -23.1861 2.00000 16 -23.1825 2.00000 17 -20.1164 2.00000 18 -20.0851 2.00000 19 -20.0643 2.00000 20 -20.0329 2.00000 21 -19.9216 2.00000 22 -19.9008 2.00000 23 -19.8893 2.00000 24 -19.8868 2.00000 25 -19.8492 2.00000 26 -19.8267 2.00000 27 -19.7875 2.00000 28 -19.7865 2.00000 29 -19.7118 2.00000 30 -19.7114 2.00000 31 -19.6790 2.00000 32 -19.6644 2.00000 33 -19.6582 2.00000 34 -19.6495 2.00000 35 -19.6458 2.00000 36 -19.6273 2.00000 37 -19.4106 2.00000 38 -19.3768 2.00000 39 -19.3688 2.00000 40 -19.3578 2.00000 41 -19.3273 2.00000 42 -19.3183 2.00000 43 -19.2970 2.00000 44 -19.2948 2.00000 45 -19.2815 2.00000 46 -19.2758 2.00000 47 -19.2341 2.00000 48 -19.2173 2.00000 49 -19.1897 2.00000 50 -19.1634 2.00000 51 -19.0914 2.00000 52 -19.0693 2.00000 53 -19.0633 2.00000 54 -19.0541 2.00000 55 -19.0076 2.00000 56 -19.0057 2.00000 57 -19.0036 2.00000 58 -18.9888 2.00000 59 -18.9541 2.00000 60 -18.9332 2.00000 61 -18.8968 2.00000 62 -18.8725 2.00000 63 -13.5275 2.00000 64 -13.5275 2.00000 65 -12.9815 2.00000 66 -12.9810 2.00000 67 -12.9097 2.00000 68 -12.9094 2.00000 69 -12.8454 2.00000 70 -12.8449 2.00000 71 -11.7098 2.00000 72 -11.7096 2.00000 73 -11.7091 2.00000 74 -11.7086 2.00000 75 -11.6826 2.00000 76 -11.6825 2.00000 77 -11.3784 2.00000 78 -11.3782 2.00000 79 -11.3543 2.00000 80 -11.3542 2.00000 81 -11.3437 2.00000 82 -11.3434 2.00000 83 -11.3351 2.00000 84 -11.3344 2.00000 85 -11.3065 2.00000 86 -11.3065 2.00000 87 -11.2785 2.00000 88 -11.2784 2.00000 89 -11.2528 2.00000 90 -11.2524 2.00000 91 -11.2503 2.00000 92 -11.2501 2.00000 93 -11.2383 2.00000 94 -11.2383 2.00000 95 -9.5908 2.00000 96 -9.4597 2.00000 97 -9.3804 2.00000 98 -9.2610 2.00000 99 -9.1674 2.00000 100 -9.0396 2.00000 101 -8.9510 2.00000 102 -8.8331 2.00000 103 -8.1503 2.00000 104 -8.0205 2.00000 105 -7.9863 2.00000 106 -7.8646 2.00000 107 -7.8362 2.00000 108 -7.8184 2.00000 109 -7.7700 2.00000 110 -7.7689 2.00000 111 -7.7039 2.00000 112 -7.7005 2.00000 113 -7.6138 2.00000 114 -7.5984 2.00000 115 -7.5847 2.00000 116 -7.5760 2.00000 117 -7.5316 2.00000 118 -7.5270 2.00000 119 -7.4655 2.00000 120 -7.4566 2.00000 121 -7.3779 2.00000 122 -7.3192 2.00000 123 -7.2797 2.00000 124 -7.2151 2.00000 125 -7.1450 2.00000 126 -7.1246 2.00000 127 -7.0972 2.00000 128 -7.0788 2.00000 129 -6.8598 2.00000 130 -6.8418 2.00000 131 -6.8078 2.00000 132 -6.7734 2.00000 133 -6.7358 2.00000 134 -6.6851 2.00000 135 -6.6759 2.00000 136 -6.6379 2.00000 137 -6.5621 2.00000 138 -6.5166 2.00000 139 -6.4925 2.00000 140 -6.3838 2.00000 141 -6.3735 2.00000 142 -6.3574 2.00000 143 -6.2362 2.00000 144 -6.2341 2.00000 145 -6.0867 2.00000 146 -6.0677 2.00000 147 -5.8814 2.00000 148 -5.8572 2.00000 149 -5.4894 2.00000 150 -5.4729 2.00000 151 -5.3406 2.00000 152 -5.2976 2.00000 153 -5.0720 2.00000 154 -5.0577 2.00000 155 -5.0240 2.00000 156 -4.9741 2.00000 157 -4.9093 2.00000 158 -4.8729 2.00000 159 -4.7355 2.00000 160 -4.7300 2.00000 161 -4.6493 2.00000 162 -4.6318 2.00000 163 -4.5772 2.00000 164 -4.5630 2.00000 165 -4.4788 2.00000 166 -4.4703 2.00000 167 -4.3010 2.00000 168 -4.2764 2.00000 169 -3.9493 2.00000 170 -3.8667 2.00000 171 -3.8090 2.00000 172 -3.7939 2.00000 173 -3.7534 2.00000 174 -3.7297 2.00000 175 -3.6733 2.00000 176 -3.6552 2.00000 177 -3.5779 2.00000 178 -3.5732 2.00000 179 -3.5441 2.00000 180 -3.5108 2.00000 181 -3.3934 2.00000 182 -3.3929 2.00000 183 -3.3694 2.00000 184 -3.3611 2.00000 185 -3.3163 2.00000 186 -3.3154 2.00000 187 -3.2991 2.00000 188 -3.2884 2.00000 189 -3.2498 2.00000 190 -3.2339 2.00000 191 -3.1885 2.00000 192 -3.1154 2.00000 193 -3.1080 2.00000 194 -3.0806 2.00000 195 -3.0550 2.00000 196 -3.0164 2.00000 197 -3.0099 2.00000 198 -2.9613 2.00000 199 -2.9222 2.00000 200 -2.8640 2.00000 201 -2.8392 2.00000 202 -2.8264 2.00000 203 -2.7206 2.00000 204 -2.7204 2.00000 205 -2.7006 2.00000 206 -2.6844 2.00000 207 -2.6729 2.00000 208 -2.6572 2.00000 209 -2.5460 2.00000 210 -2.5127 2.00000 211 -2.4293 2.00000 212 -2.4273 2.00000 213 -2.3797 2.00000 214 -2.3762 2.00000 215 -2.3470 2.00000 216 -2.3355 2.00000 217 -2.3317 2.00000 218 -2.2863 2.00000 219 -2.2368 2.00000 220 -2.1325 2.00000 221 -2.0897 2.00000 222 -2.0701 2.00000 223 -2.0550 2.00000 224 -1.9402 2.00000 225 -1.9347 2.00000 226 -1.9096 2.00000 227 -1.9022 2.00000 228 -1.8892 2.00000 229 -1.6884 2.00000 230 -1.6847 2.00000 231 -1.6673 2.00000 232 -1.6535 2.00000 233 -1.6469 2.00000 234 -1.5977 2.00000 235 -1.5501 2.00000 236 -1.5484 2.00000 237 -1.4441 2.00000 238 -1.4301 2.00000 239 -1.4064 2.00000 240 -1.3470 2.00000 241 -1.3469 2.00000 242 -1.3208 2.00000 243 -1.2949 2.00000 244 -1.2890 2.00000 245 -1.2631 2.00000 246 -1.2377 2.00000 247 -1.2268 2.00000 248 -1.2204 2.00000 249 -1.1890 2.00000 250 -1.1585 2.00000 251 -1.1474 2.00000 252 -1.1146 2.00000 253 -1.1063 2.00000 254 -1.1029 2.00000 255 -1.0683 2.00000 256 -1.0635 2.00000 257 -1.0582 2.00000 258 -1.0195 2.00000 259 -1.0112 2.00000 260 -0.9975 2.00000 261 -0.9940 2.00000 262 -0.9733 2.00000 263 -0.9669 2.00000 264 -0.9627 2.00000 265 -0.9413 2.00000 266 -0.9250 2.00000 267 -0.9158 2.00000 268 -0.8962 2.00000 269 -0.8765 2.00000 270 -0.8563 2.00000 271 -0.8358 2.00000 272 -0.8033 2.00000 273 -0.8029 2.00000 274 -0.7686 2.00000 275 -0.7106 2.00000 276 -0.7040 2.00000 277 -0.6919 2.00000 278 -0.6387 2.00000 279 -0.5024 2.00000 280 -0.4915 2.00000 281 4.8067 0.00000 282 4.9853 0.00000 283 5.8952 0.00000 284 5.9661 0.00000 285 6.2285 0.00000 286 6.4091 0.00000 287 6.4461 0.00000 288 6.5607 0.00000 289 6.6958 0.00000 290 6.8077 0.00000 291 6.9227 0.00000 292 7.0170 0.00000 293 7.0725 0.00000 294 7.0913 0.00000 295 7.1049 0.00000 296 7.2252 0.00000 297 7.2324 0.00000 298 7.3363 0.00000 299 7.3535 0.00000 300 7.3685 0.00000 301 7.4349 0.00000 302 7.4475 0.00000 303 7.5431 0.00000 304 7.5983 0.00000 305 7.6173 0.00000 306 7.6412 0.00000 307 7.6911 0.00000 308 7.7033 0.00000 309 7.7154 0.00000 310 7.7700 0.00000 311 7.7919 0.00000 312 7.8147 0.00000 313 7.8413 0.00000 314 7.8648 0.00000 315 7.8866 0.00000 316 7.9391 0.00000 317 7.9646 0.00000 318 8.0117 0.00000 319 8.0427 0.00000 320 8.0680 0.00000 321 8.1037 0.00000 322 8.1417 0.00000 323 8.1564 0.00000 324 8.2075 0.00000 325 8.2664 0.00000 326 8.2712 0.00000 327 8.2972 0.00000 328 8.3149 0.00000 329 8.3646 0.00000 330 8.3764 0.00000 331 8.3946 0.00000 332 8.4446 0.00000 333 8.4794 0.00000 334 8.5246 0.00000 335 8.5596 0.00000 336 8.6060 0.00000 337 8.6131 0.00000 338 8.6543 0.00000 339 8.6750 0.00000 340 8.7443 0.00000 341 8.7546 0.00000 342 8.7582 0.00000 343 8.7763 0.00000 344 8.8068 0.00000 345 8.8288 0.00000 346 8.8626 0.00000 347 8.9350 0.00000 348 8.9688 0.00000 349 8.9757 0.00000 350 9.0053 0.00000 351 9.0256 0.00000 352 9.0684 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -28.2083 2.00000 2 -28.2083 2.00000 3 -27.8449 2.00000 4 -27.8449 2.00000 5 -27.7656 2.00000 6 -27.7656 2.00000 7 -27.7593 2.00000 8 -27.7593 2.00000 9 -23.5604 2.00000 10 -23.5546 2.00000 11 -23.4974 2.00000 12 -23.4913 2.00000 13 -23.2478 2.00000 14 -23.2404 2.00000 15 -23.1857 2.00000 16 -23.1829 2.00000 17 -20.1168 2.00000 18 -20.0852 2.00000 19 -20.0638 2.00000 20 -20.0324 2.00000 21 -19.9193 2.00000 22 -19.9013 2.00000 23 -19.8900 2.00000 24 -19.8882 2.00000 25 -19.8498 2.00000 26 -19.8258 2.00000 27 -19.7895 2.00000 28 -19.7857 2.00000 29 -19.7128 2.00000 30 -19.7101 2.00000 31 -19.6818 2.00000 32 -19.6595 2.00000 33 -19.6563 2.00000 34 -19.6524 2.00000 35 -19.6476 2.00000 36 -19.6263 2.00000 37 -19.4078 2.00000 38 -19.3787 2.00000 39 -19.3691 2.00000 40 -19.3591 2.00000 41 -19.3323 2.00000 42 -19.3143 2.00000 43 -19.2989 2.00000 44 -19.2919 2.00000 45 -19.2820 2.00000 46 -19.2744 2.00000 47 -19.2402 2.00000 48 -19.2097 2.00000 49 -19.1854 2.00000 50 -19.1695 2.00000 51 -19.0921 2.00000 52 -19.0690 2.00000 53 -19.0634 2.00000 54 -19.0540 2.00000 55 -19.0081 2.00000 56 -19.0056 2.00000 57 -19.0038 2.00000 58 -18.9880 2.00000 59 -18.9542 2.00000 60 -18.9330 2.00000 61 -18.8968 2.00000 62 -18.8727 2.00000 63 -13.5281 2.00000 64 -13.5268 2.00000 65 -12.9835 2.00000 66 -12.9791 2.00000 67 -12.9102 2.00000 68 -12.9086 2.00000 69 -12.8470 2.00000 70 -12.8434 2.00000 71 -11.7099 2.00000 72 -11.7093 2.00000 73 -11.7091 2.00000 74 -11.7088 2.00000 75 -11.6827 2.00000 76 -11.6824 2.00000 77 -11.3804 2.00000 78 -11.3753 2.00000 79 -11.3543 2.00000 80 -11.3525 2.00000 81 -11.3475 2.00000 82 -11.3451 2.00000 83 -11.3333 2.00000 84 -11.3330 2.00000 85 -11.3073 2.00000 86 -11.3067 2.00000 87 -11.2808 2.00000 88 -11.2762 2.00000 89 -11.2544 2.00000 90 -11.2515 2.00000 91 -11.2507 2.00000 92 -11.2483 2.00000 93 -11.2397 2.00000 94 -11.2374 2.00000 95 -9.6012 2.00000 96 -9.4268 2.00000 97 -9.3860 2.00000 98 -9.2431 2.00000 99 -9.2013 2.00000 100 -9.0241 2.00000 101 -9.0114 2.00000 102 -8.7835 2.00000 103 -8.1520 2.00000 104 -8.0258 2.00000 105 -7.9747 2.00000 106 -7.8677 2.00000 107 -7.8598 2.00000 108 -7.8157 2.00000 109 -7.7732 2.00000 110 -7.7647 2.00000 111 -7.7418 2.00000 112 -7.6182 2.00000 113 -7.6166 2.00000 114 -7.6092 2.00000 115 -7.5994 2.00000 116 -7.5742 2.00000 117 -7.5318 2.00000 118 -7.5119 2.00000 119 -7.4671 2.00000 120 -7.4410 2.00000 121 -7.3738 2.00000 122 -7.3458 2.00000 123 -7.3237 2.00000 124 -7.2204 2.00000 125 -7.1218 2.00000 126 -7.1057 2.00000 127 -7.0989 2.00000 128 -7.0270 2.00000 129 -6.9514 2.00000 130 -6.8786 2.00000 131 -6.7481 2.00000 132 -6.7437 2.00000 133 -6.7420 2.00000 134 -6.6879 2.00000 135 -6.6578 2.00000 136 -6.6512 2.00000 137 -6.5706 2.00000 138 -6.5205 2.00000 139 -6.5012 2.00000 140 -6.3781 2.00000 141 -6.3728 2.00000 142 -6.3504 2.00000 143 -6.2448 2.00000 144 -6.2285 2.00000 145 -6.0960 2.00000 146 -6.0563 2.00000 147 -5.8735 2.00000 148 -5.8659 2.00000 149 -5.5224 2.00000 150 -5.4218 2.00000 151 -5.3611 2.00000 152 -5.2946 2.00000 153 -5.0954 2.00000 154 -5.0579 2.00000 155 -4.9875 2.00000 156 -4.9779 2.00000 157 -4.9324 2.00000 158 -4.8261 2.00000 159 -4.7786 2.00000 160 -4.7215 2.00000 161 -4.6449 2.00000 162 -4.6287 2.00000 163 -4.6157 2.00000 164 -4.5144 2.00000 165 -4.4911 2.00000 166 -4.4782 2.00000 167 -4.3051 2.00000 168 -4.2737 2.00000 169 -3.9646 2.00000 170 -3.8437 2.00000 171 -3.8307 2.00000 172 -3.7888 2.00000 173 -3.7522 2.00000 174 -3.7483 2.00000 175 -3.6486 2.00000 176 -3.6263 2.00000 177 -3.6089 2.00000 178 -3.5587 2.00000 179 -3.5332 2.00000 180 -3.5275 2.00000 181 -3.4256 2.00000 182 -3.3947 2.00000 183 -3.3663 2.00000 184 -3.3598 2.00000 185 -3.3290 2.00000 186 -3.3077 2.00000 187 -3.2907 2.00000 188 -3.2788 2.00000 189 -3.2397 2.00000 190 -3.2270 2.00000 191 -3.1907 2.00000 192 -3.1465 2.00000 193 -3.1192 2.00000 194 -3.0682 2.00000 195 -3.0438 2.00000 196 -3.0079 2.00000 197 -2.9883 2.00000 198 -2.9442 2.00000 199 -2.9312 2.00000 200 -2.8587 2.00000 201 -2.8537 2.00000 202 -2.8001 2.00000 203 -2.7317 2.00000 204 -2.7211 2.00000 205 -2.7182 2.00000 206 -2.6867 2.00000 207 -2.6754 2.00000 208 -2.6423 2.00000 209 -2.5578 2.00000 210 -2.5071 2.00000 211 -2.4541 2.00000 212 -2.4140 2.00000 213 -2.3753 2.00000 214 -2.3632 2.00000 215 -2.3517 2.00000 216 -2.3485 2.00000 217 -2.3353 2.00000 218 -2.2322 2.00000 219 -2.2271 2.00000 220 -2.1687 2.00000 221 -2.0794 2.00000 222 -2.0680 2.00000 223 -2.0668 2.00000 224 -1.9478 2.00000 225 -1.9414 2.00000 226 -1.9262 2.00000 227 -1.9046 2.00000 228 -1.8811 2.00000 229 -1.6884 2.00000 230 -1.6753 2.00000 231 -1.6681 2.00000 232 -1.6581 2.00000 233 -1.6465 2.00000 234 -1.5962 2.00000 235 -1.5475 2.00000 236 -1.5440 2.00000 237 -1.4473 2.00000 238 -1.4252 2.00000 239 -1.4120 2.00000 240 -1.3748 2.00000 241 -1.3519 2.00000 242 -1.3063 2.00000 243 -1.2989 2.00000 244 -1.2980 2.00000 245 -1.2638 2.00000 246 -1.2477 2.00000 247 -1.2064 2.00000 248 -1.1981 2.00000 249 -1.1964 2.00000 250 -1.1605 2.00000 251 -1.1461 2.00000 252 -1.1214 2.00000 253 -1.1109 2.00000 254 -1.0912 2.00000 255 -1.0711 2.00000 256 -1.0411 2.00000 257 -1.0410 2.00000 258 -1.0328 2.00000 259 -1.0169 2.00000 260 -1.0146 2.00000 261 -1.0127 2.00000 262 -0.9929 2.00000 263 -0.9563 2.00000 264 -0.9515 2.00000 265 -0.9401 2.00000 266 -0.9229 2.00000 267 -0.9203 2.00000 268 -0.8774 2.00000 269 -0.8602 2.00000 270 -0.8471 2.00000 271 -0.8465 2.00000 272 -0.8252 2.00000 273 -0.8025 2.00000 274 -0.7693 2.00000 275 -0.7124 2.00000 276 -0.7052 2.00000 277 -0.6907 2.00000 278 -0.6461 2.00000 279 -0.4996 2.00000 280 -0.4843 2.00000 281 4.9907 0.00000 282 5.1795 0.00000 283 5.2639 0.00000 284 5.7726 0.00000 285 6.3493 0.00000 286 6.4351 0.00000 287 6.6546 0.00000 288 6.7112 0.00000 289 6.7771 0.00000 290 6.8935 0.00000 291 6.9052 0.00000 292 6.9376 0.00000 293 7.0646 0.00000 294 7.1658 0.00000 295 7.1828 0.00000 296 7.1861 0.00000 297 7.2204 0.00000 298 7.2846 0.00000 299 7.2968 0.00000 300 7.3514 0.00000 301 7.4061 0.00000 302 7.5419 0.00000 303 7.5648 0.00000 304 7.5806 0.00000 305 7.6386 0.00000 306 7.6697 0.00000 307 7.6742 0.00000 308 7.7225 0.00000 309 7.7287 0.00000 310 7.7388 0.00000 311 7.8111 0.00000 312 7.8219 0.00000 313 7.8224 0.00000 314 7.8645 0.00000 315 7.8743 0.00000 316 7.9151 0.00000 317 7.9503 0.00000 318 7.9545 0.00000 319 7.9683 0.00000 320 8.0637 0.00000 321 8.0649 0.00000 322 8.0978 0.00000 323 8.2088 0.00000 324 8.2511 0.00000 325 8.2537 0.00000 326 8.2645 0.00000 327 8.2910 0.00000 328 8.3020 0.00000 329 8.4042 0.00000 330 8.4298 0.00000 331 8.4337 0.00000 332 8.4992 0.00000 333 8.5301 0.00000 334 8.5379 0.00000 335 8.5521 0.00000 336 8.5538 0.00000 337 8.6023 0.00000 338 8.6035 0.00000 339 8.6535 0.00000 340 8.6644 0.00000 341 8.7056 0.00000 342 8.7134 0.00000 343 8.7429 0.00000 344 8.8471 0.00000 345 8.8474 0.00000 346 8.8586 0.00000 347 8.8687 0.00000 348 8.8893 0.00000 349 8.9260 0.00000 350 9.0146 0.00000 351 9.0301 0.00000 352 9.0326 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -28.2083 2.00000 2 -28.2083 2.00000 3 -27.8449 2.00000 4 -27.8449 2.00000 5 -27.7656 2.00000 6 -27.7656 2.00000 7 -27.7593 2.00000 8 -27.7593 2.00000 9 -23.5617 2.00000 10 -23.5529 2.00000 11 -23.4957 2.00000 12 -23.4929 2.00000 13 -23.2473 2.00000 14 -23.2416 2.00000 15 -23.1867 2.00000 16 -23.1822 2.00000 17 -20.1230 2.00000 18 -20.0803 2.00000 19 -20.0764 2.00000 20 -20.0198 2.00000 21 -19.9200 2.00000 22 -19.9069 2.00000 23 -19.8845 2.00000 24 -19.8845 2.00000 25 -19.8423 2.00000 26 -19.8331 2.00000 27 -19.7873 2.00000 28 -19.7842 2.00000 29 -19.7128 2.00000 30 -19.7099 2.00000 31 -19.6804 2.00000 32 -19.6752 2.00000 33 -19.6587 2.00000 34 -19.6517 2.00000 35 -19.6464 2.00000 36 -19.6156 2.00000 37 -19.4084 2.00000 38 -19.3736 2.00000 39 -19.3703 2.00000 40 -19.3555 2.00000 41 -19.3229 2.00000 42 -19.3227 2.00000 43 -19.2982 2.00000 44 -19.2951 2.00000 45 -19.2804 2.00000 46 -19.2716 2.00000 47 -19.2284 2.00000 48 -19.2188 2.00000 49 -19.2006 2.00000 50 -19.1616 2.00000 51 -19.0907 2.00000 52 -19.0717 2.00000 53 -19.0650 2.00000 54 -19.0542 2.00000 55 -19.0071 2.00000 56 -19.0070 2.00000 57 -19.0066 2.00000 58 -18.9894 2.00000 59 -18.9534 2.00000 60 -18.9327 2.00000 61 -18.8969 2.00000 62 -18.8725 2.00000 63 -13.5302 2.00000 64 -13.5297 2.00000 65 -12.9855 2.00000 66 -12.9805 2.00000 67 -12.9024 2.00000 68 -12.9015 2.00000 69 -12.8472 2.00000 70 -12.8428 2.00000 71 -11.7104 2.00000 72 -11.7101 2.00000 73 -11.7098 2.00000 74 -11.7085 2.00000 75 -11.6849 2.00000 76 -11.6844 2.00000 77 -11.3811 2.00000 78 -11.3755 2.00000 79 -11.3540 2.00000 80 -11.3535 2.00000 81 -11.3474 2.00000 82 -11.3456 2.00000 83 -11.3342 2.00000 84 -11.3333 2.00000 85 -11.3076 2.00000 86 -11.3059 2.00000 87 -11.2809 2.00000 88 -11.2763 2.00000 89 -11.2532 2.00000 90 -11.2519 2.00000 91 -11.2513 2.00000 92 -11.2488 2.00000 93 -11.2400 2.00000 94 -11.2372 2.00000 95 -9.5602 2.00000 96 -9.3752 2.00000 97 -9.3513 2.00000 98 -9.2605 2.00000 99 -9.1812 2.00000 100 -9.0592 2.00000 101 -9.0441 2.00000 102 -8.8846 2.00000 103 -8.1188 2.00000 104 -8.0782 2.00000 105 -8.0297 2.00000 106 -7.8496 2.00000 107 -7.8399 2.00000 108 -7.8361 2.00000 109 -7.7765 2.00000 110 -7.7427 2.00000 111 -7.7328 2.00000 112 -7.6507 2.00000 113 -7.6470 2.00000 114 -7.6060 2.00000 115 -7.5961 2.00000 116 -7.5578 2.00000 117 -7.5456 2.00000 118 -7.4932 2.00000 119 -7.4493 2.00000 120 -7.4449 2.00000 121 -7.4119 2.00000 122 -7.3157 2.00000 123 -7.2860 2.00000 124 -7.2180 2.00000 125 -7.1871 2.00000 126 -7.0912 2.00000 127 -7.0292 2.00000 128 -7.0093 2.00000 129 -6.8623 2.00000 130 -6.8598 2.00000 131 -6.8120 2.00000 132 -6.7745 2.00000 133 -6.7092 2.00000 134 -6.7012 2.00000 135 -6.6790 2.00000 136 -6.6423 2.00000 137 -6.5317 2.00000 138 -6.4912 2.00000 139 -6.4535 2.00000 140 -6.4264 2.00000 141 -6.4109 2.00000 142 -6.3002 2.00000 143 -6.2906 2.00000 144 -6.2683 2.00000 145 -6.0828 2.00000 146 -6.0702 2.00000 147 -5.8851 2.00000 148 -5.8455 2.00000 149 -5.5057 2.00000 150 -5.4408 2.00000 151 -5.3015 2.00000 152 -5.2819 2.00000 153 -5.1275 2.00000 154 -5.0458 2.00000 155 -5.0002 2.00000 156 -4.9740 2.00000 157 -4.9672 2.00000 158 -4.8106 2.00000 159 -4.7410 2.00000 160 -4.7173 2.00000 161 -4.6939 2.00000 162 -4.6652 2.00000 163 -4.6089 2.00000 164 -4.5092 2.00000 165 -4.4567 2.00000 166 -4.4206 2.00000 167 -4.3838 2.00000 168 -4.3556 2.00000 169 -3.9227 2.00000 170 -3.9112 2.00000 171 -3.8664 2.00000 172 -3.7649 2.00000 173 -3.7263 2.00000 174 -3.7052 2.00000 175 -3.6272 2.00000 176 -3.6027 2.00000 177 -3.5354 2.00000 178 -3.4707 2.00000 179 -3.4667 2.00000 180 -3.4491 2.00000 181 -3.4381 2.00000 182 -3.3794 2.00000 183 -3.3431 2.00000 184 -3.3389 2.00000 185 -3.3156 2.00000 186 -3.3140 2.00000 187 -3.2781 2.00000 188 -3.2630 2.00000 189 -3.2555 2.00000 190 -3.2213 2.00000 191 -3.2017 2.00000 192 -3.1796 2.00000 193 -3.1555 2.00000 194 -3.0952 2.00000 195 -3.0784 2.00000 196 -3.0438 2.00000 197 -3.0139 2.00000 198 -3.0040 2.00000 199 -2.9428 2.00000 200 -2.9124 2.00000 201 -2.8729 2.00000 202 -2.7965 2.00000 203 -2.7782 2.00000 204 -2.7662 2.00000 205 -2.7519 2.00000 206 -2.7457 2.00000 207 -2.6765 2.00000 208 -2.6631 2.00000 209 -2.5321 2.00000 210 -2.5168 2.00000 211 -2.4483 2.00000 212 -2.4126 2.00000 213 -2.3851 2.00000 214 -2.3782 2.00000 215 -2.3428 2.00000 216 -2.3328 2.00000 217 -2.2906 2.00000 218 -2.1715 2.00000 219 -2.1606 2.00000 220 -2.1452 2.00000 221 -2.0871 2.00000 222 -2.0757 2.00000 223 -2.0203 2.00000 224 -1.9413 2.00000 225 -1.9201 2.00000 226 -1.9158 2.00000 227 -1.9155 2.00000 228 -1.9076 2.00000 229 -1.6700 2.00000 230 -1.6579 2.00000 231 -1.6540 2.00000 232 -1.6530 2.00000 233 -1.6428 2.00000 234 -1.6228 2.00000 235 -1.5707 2.00000 236 -1.5580 2.00000 237 -1.4536 2.00000 238 -1.4377 2.00000 239 -1.4090 2.00000 240 -1.3534 2.00000 241 -1.3327 2.00000 242 -1.3068 2.00000 243 -1.3052 2.00000 244 -1.2900 2.00000 245 -1.2672 2.00000 246 -1.2440 2.00000 247 -1.2088 2.00000 248 -1.2019 2.00000 249 -1.1883 2.00000 250 -1.1501 2.00000 251 -1.1422 2.00000 252 -1.1125 2.00000 253 -1.0985 2.00000 254 -1.0886 2.00000 255 -1.0772 2.00000 256 -1.0635 2.00000 257 -1.0458 2.00000 258 -1.0406 2.00000 259 -1.0399 2.00000 260 -1.0040 2.00000 261 -1.0005 2.00000 262 -0.9999 2.00000 263 -0.9716 2.00000 264 -0.9674 2.00000 265 -0.9658 2.00000 266 -0.9479 2.00000 267 -0.9022 2.00000 268 -0.8964 2.00000 269 -0.8935 2.00000 270 -0.8565 2.00000 271 -0.8471 2.00000 272 -0.8036 2.00000 273 -0.8000 2.00000 274 -0.7962 2.00000 275 -0.7207 2.00000 276 -0.7017 2.00000 277 -0.6915 2.00000 278 -0.6812 2.00000 279 -0.4971 2.00000 280 -0.4757 2.00000 281 5.0194 0.00000 282 5.2624 0.00000 283 6.0030 0.00000 284 6.0277 0.00000 285 6.1211 0.00000 286 6.2404 0.00000 287 6.3586 0.00000 288 6.5785 0.00000 289 6.5811 0.00000 290 6.6514 0.00000 291 6.8470 0.00000 292 6.8571 0.00000 293 6.9009 0.00000 294 6.9682 0.00000 295 7.1035 0.00000 296 7.1424 0.00000 297 7.1765 0.00000 298 7.2149 0.00000 299 7.2325 0.00000 300 7.3913 0.00000 301 7.4238 0.00000 302 7.4734 0.00000 303 7.5192 0.00000 304 7.5776 0.00000 305 7.6216 0.00000 306 7.6414 0.00000 307 7.6860 0.00000 308 7.6999 0.00000 309 7.7770 0.00000 310 7.8513 0.00000 311 7.8598 0.00000 312 7.8752 0.00000 313 7.8847 0.00000 314 7.8871 0.00000 315 7.9172 0.00000 316 7.9653 0.00000 317 8.0301 0.00000 318 8.0758 0.00000 319 8.0858 0.00000 320 8.1167 0.00000 321 8.1642 0.00000 322 8.2017 0.00000 323 8.2136 0.00000 324 8.2212 0.00000 325 8.3187 0.00000 326 8.3314 0.00000 327 8.3339 0.00000 328 8.3915 0.00000 329 8.3930 0.00000 330 8.3972 0.00000 331 8.4068 0.00000 332 8.5302 0.00000 333 8.5632 0.00000 334 8.5642 0.00000 335 8.5918 0.00000 336 8.6266 0.00000 337 8.6299 0.00000 338 8.6871 0.00000 339 8.6893 0.00000 340 8.7183 0.00000 341 8.7242 0.00000 342 8.7623 0.00000 343 8.7703 0.00000 344 8.7982 0.00000 345 8.8820 0.00000 346 8.9038 0.00000 347 8.9043 0.00000 348 8.9306 0.00000 349 8.9553 0.00000 350 8.9559 0.00000 351 9.0421 0.00000 352 9.0426 0.00000 k-point 5 : 0.5000 -0.0000 0.5000 band No. band energies occupation 1 -28.2083 2.00000 2 -28.2083 2.00000 3 -27.8449 2.00000 4 -27.8449 2.00000 5 -27.7656 2.00000 6 -27.7656 2.00000 7 -27.7593 2.00000 8 -27.7593 2.00000 9 -23.5609 2.00000 10 -23.5536 2.00000 11 -23.4965 2.00000 12 -23.4920 2.00000 13 -23.2477 2.00000 14 -23.2412 2.00000 15 -23.1863 2.00000 16 -23.1826 2.00000 17 -20.1228 2.00000 18 -20.0802 2.00000 19 -20.0765 2.00000 20 -20.0201 2.00000 21 -19.9175 2.00000 22 -19.9058 2.00000 23 -19.8869 2.00000 24 -19.8863 2.00000 25 -19.8403 2.00000 26 -19.8332 2.00000 27 -19.7869 2.00000 28 -19.7862 2.00000 29 -19.7115 2.00000 30 -19.7114 2.00000 31 -19.6832 2.00000 32 -19.6724 2.00000 33 -19.6567 2.00000 34 -19.6506 2.00000 35 -19.6492 2.00000 36 -19.6151 2.00000 37 -19.4056 2.00000 38 -19.3763 2.00000 39 -19.3703 2.00000 40 -19.3566 2.00000 41 -19.3274 2.00000 42 -19.3183 2.00000 43 -19.2974 2.00000 44 -19.2961 2.00000 45 -19.2802 2.00000 46 -19.2711 2.00000 47 -19.2343 2.00000 48 -19.2140 2.00000 49 -19.1935 2.00000 50 -19.1669 2.00000 51 -19.0916 2.00000 52 -19.0715 2.00000 53 -19.0654 2.00000 54 -19.0535 2.00000 55 -19.0083 2.00000 56 -19.0072 2.00000 57 -19.0058 2.00000 58 -18.9886 2.00000 59 -18.9535 2.00000 60 -18.9326 2.00000 61 -18.8968 2.00000 62 -18.8727 2.00000 63 -13.5300 2.00000 64 -13.5298 2.00000 65 -12.9833 2.00000 66 -12.9828 2.00000 67 -12.9022 2.00000 68 -12.9017 2.00000 69 -12.8449 2.00000 70 -12.8448 2.00000 71 -11.7105 2.00000 72 -11.7103 2.00000 73 -11.7093 2.00000 74 -11.7089 2.00000 75 -11.6847 2.00000 76 -11.6846 2.00000 77 -11.3788 2.00000 78 -11.3787 2.00000 79 -11.3545 2.00000 80 -11.3543 2.00000 81 -11.3441 2.00000 82 -11.3438 2.00000 83 -11.3360 2.00000 84 -11.3354 2.00000 85 -11.3065 2.00000 86 -11.3064 2.00000 87 -11.2786 2.00000 88 -11.2785 2.00000 89 -11.2524 2.00000 90 -11.2520 2.00000 91 -11.2508 2.00000 92 -11.2506 2.00000 93 -11.2385 2.00000 94 -11.2384 2.00000 95 -9.5600 2.00000 96 -9.3748 2.00000 97 -9.3504 2.00000 98 -9.2532 2.00000 99 -9.1831 2.00000 100 -9.0680 2.00000 101 -9.0464 2.00000 102 -8.8796 2.00000 103 -8.1186 2.00000 104 -8.0765 2.00000 105 -8.0316 2.00000 106 -7.8566 2.00000 107 -7.8516 2.00000 108 -7.8120 2.00000 109 -7.7757 2.00000 110 -7.7400 2.00000 111 -7.7194 2.00000 112 -7.7091 2.00000 113 -7.6567 2.00000 114 -7.5835 2.00000 115 -7.5695 2.00000 116 -7.5417 2.00000 117 -7.5359 2.00000 118 -7.5184 2.00000 119 -7.4529 2.00000 120 -7.4353 2.00000 121 -7.4019 2.00000 122 -7.3172 2.00000 123 -7.2983 2.00000 124 -7.2182 2.00000 125 -7.2004 2.00000 126 -7.0826 2.00000 127 -7.0276 2.00000 128 -7.0043 2.00000 129 -6.8830 2.00000 130 -6.8481 2.00000 131 -6.8123 2.00000 132 -6.7878 2.00000 133 -6.7084 2.00000 134 -6.6840 2.00000 135 -6.6790 2.00000 136 -6.6664 2.00000 137 -6.5174 2.00000 138 -6.4595 2.00000 139 -6.4540 2.00000 140 -6.4491 2.00000 141 -6.4076 2.00000 142 -6.2906 2.00000 143 -6.2893 2.00000 144 -6.2863 2.00000 145 -6.0821 2.00000 146 -6.0690 2.00000 147 -5.8750 2.00000 148 -5.8568 2.00000 149 -5.4833 2.00000 150 -5.4503 2.00000 151 -5.3073 2.00000 152 -5.2992 2.00000 153 -5.0892 2.00000 154 -5.0873 2.00000 155 -5.0095 2.00000 156 -4.9755 2.00000 157 -4.8933 2.00000 158 -4.8742 2.00000 159 -4.7186 2.00000 160 -4.7018 2.00000 161 -4.6995 2.00000 162 -4.6766 2.00000 163 -4.5704 2.00000 164 -4.5610 2.00000 165 -4.4560 2.00000 166 -4.4260 2.00000 167 -4.3893 2.00000 168 -4.3507 2.00000 169 -3.9271 2.00000 170 -3.9182 2.00000 171 -3.8569 2.00000 172 -3.7490 2.00000 173 -3.7244 2.00000 174 -3.7149 2.00000 175 -3.6346 2.00000 176 -3.5909 2.00000 177 -3.5182 2.00000 178 -3.4759 2.00000 179 -3.4694 2.00000 180 -3.4639 2.00000 181 -3.4534 2.00000 182 -3.3646 2.00000 183 -3.3518 2.00000 184 -3.3423 2.00000 185 -3.3237 2.00000 186 -3.2933 2.00000 187 -3.2917 2.00000 188 -3.2624 2.00000 189 -3.2375 2.00000 190 -3.2171 2.00000 191 -3.1986 2.00000 192 -3.1727 2.00000 193 -3.1687 2.00000 194 -3.0746 2.00000 195 -3.0651 2.00000 196 -3.0568 2.00000 197 -3.0022 2.00000 198 -2.9954 2.00000 199 -2.9209 2.00000 200 -2.9178 2.00000 201 -2.8673 2.00000 202 -2.8644 2.00000 203 -2.7835 2.00000 204 -2.7712 2.00000 205 -2.7509 2.00000 206 -2.7257 2.00000 207 -2.6811 2.00000 208 -2.6703 2.00000 209 -2.5253 2.00000 210 -2.4959 2.00000 211 -2.4464 2.00000 212 -2.4088 2.00000 213 -2.3875 2.00000 214 -2.3870 2.00000 215 -2.3397 2.00000 216 -2.3258 2.00000 217 -2.2960 2.00000 218 -2.1967 2.00000 219 -2.1732 2.00000 220 -2.1196 2.00000 221 -2.0808 2.00000 222 -2.0785 2.00000 223 -2.0264 2.00000 224 -1.9350 2.00000 225 -1.9349 2.00000 226 -1.9297 2.00000 227 -1.9205 2.00000 228 -1.8992 2.00000 229 -1.6774 2.00000 230 -1.6525 2.00000 231 -1.6496 2.00000 232 -1.6489 2.00000 233 -1.6381 2.00000 234 -1.6170 2.00000 235 -1.5762 2.00000 236 -1.5434 2.00000 237 -1.4635 2.00000 238 -1.4368 2.00000 239 -1.4087 2.00000 240 -1.3532 2.00000 241 -1.3345 2.00000 242 -1.3130 2.00000 243 -1.3005 2.00000 244 -1.2887 2.00000 245 -1.2599 2.00000 246 -1.2463 2.00000 247 -1.2360 2.00000 248 -1.1927 2.00000 249 -1.1767 2.00000 250 -1.1536 2.00000 251 -1.1316 2.00000 252 -1.1306 2.00000 253 -1.1132 2.00000 254 -1.1048 2.00000 255 -1.0900 2.00000 256 -1.0602 2.00000 257 -1.0463 2.00000 258 -1.0214 2.00000 259 -1.0097 2.00000 260 -1.0025 2.00000 261 -0.9842 2.00000 262 -0.9720 2.00000 263 -0.9699 2.00000 264 -0.9613 2.00000 265 -0.9570 2.00000 266 -0.9383 2.00000 267 -0.9373 2.00000 268 -0.9143 2.00000 269 -0.8780 2.00000 270 -0.8627 2.00000 271 -0.8404 2.00000 272 -0.8326 2.00000 273 -0.7978 2.00000 274 -0.7960 2.00000 275 -0.7499 2.00000 276 -0.7108 2.00000 277 -0.6941 2.00000 278 -0.6344 2.00000 279 -0.4988 2.00000 280 -0.4899 2.00000 281 5.1887 0.00000 282 5.5178 0.00000 283 5.5758 0.00000 284 5.6512 0.00000 285 6.1770 0.00000 286 6.2436 0.00000 287 6.4149 0.00000 288 6.5500 0.00000 289 6.5579 0.00000 290 6.7038 0.00000 291 6.8814 0.00000 292 6.9008 0.00000 293 6.9966 0.00000 294 7.1331 0.00000 295 7.1493 0.00000 296 7.1690 0.00000 297 7.2158 0.00000 298 7.2915 0.00000 299 7.3191 0.00000 300 7.3369 0.00000 301 7.4275 0.00000 302 7.4646 0.00000 303 7.4691 0.00000 304 7.6094 0.00000 305 7.6181 0.00000 306 7.6453 0.00000 307 7.6956 0.00000 308 7.7158 0.00000 309 7.7286 0.00000 310 7.7619 0.00000 311 7.8380 0.00000 312 7.8630 0.00000 313 7.8641 0.00000 314 7.9139 0.00000 315 7.9463 0.00000 316 7.9796 0.00000 317 8.0038 0.00000 318 8.0181 0.00000 319 8.0768 0.00000 320 8.0923 0.00000 321 8.1457 0.00000 322 8.1986 0.00000 323 8.2334 0.00000 324 8.2402 0.00000 325 8.2742 0.00000 326 8.2915 0.00000 327 8.3305 0.00000 328 8.3363 0.00000 329 8.3845 0.00000 330 8.4180 0.00000 331 8.4443 0.00000 332 8.4467 0.00000 333 8.4703 0.00000 334 8.5344 0.00000 335 8.5732 0.00000 336 8.6089 0.00000 337 8.6322 0.00000 338 8.6366 0.00000 339 8.6567 0.00000 340 8.7318 0.00000 341 8.7503 0.00000 342 8.7907 0.00000 343 8.8341 0.00000 344 8.8684 0.00000 345 8.8859 0.00000 346 8.9147 0.00000 347 8.9518 0.00000 348 8.9610 0.00000 349 8.9689 0.00000 350 9.0049 0.00000 351 9.0423 0.00000 352 9.0719 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -28.2083 2.00000 2 -28.2083 2.00000 3 -27.8449 2.00000 4 -27.8449 2.00000 5 -27.7656 2.00000 6 -27.7656 2.00000 7 -27.7594 2.00000 8 -27.7593 2.00000 9 -23.5602 2.00000 10 -23.5544 2.00000 11 -23.4973 2.00000 12 -23.4912 2.00000 13 -23.2482 2.00000 14 -23.2407 2.00000 15 -23.1858 2.00000 16 -23.1831 2.00000 17 -20.1231 2.00000 18 -20.0804 2.00000 19 -20.0761 2.00000 20 -20.0195 2.00000 21 -19.9152 2.00000 22 -19.9067 2.00000 23 -19.8910 2.00000 24 -19.8856 2.00000 25 -19.8376 2.00000 26 -19.8334 2.00000 27 -19.7883 2.00000 28 -19.7862 2.00000 29 -19.7130 2.00000 30 -19.7101 2.00000 31 -19.6849 2.00000 32 -19.6697 2.00000 33 -19.6561 2.00000 34 -19.6523 2.00000 35 -19.6496 2.00000 36 -19.6144 2.00000 37 -19.4025 2.00000 38 -19.3783 2.00000 39 -19.3704 2.00000 40 -19.3578 2.00000 41 -19.3324 2.00000 42 -19.3143 2.00000 43 -19.2993 2.00000 44 -19.2935 2.00000 45 -19.2802 2.00000 46 -19.2710 2.00000 47 -19.2397 2.00000 48 -19.2063 2.00000 49 -19.1907 2.00000 50 -19.1709 2.00000 51 -19.0917 2.00000 52 -19.0716 2.00000 53 -19.0659 2.00000 54 -19.0537 2.00000 55 -19.0088 2.00000 56 -19.0081 2.00000 57 -19.0047 2.00000 58 -18.9879 2.00000 59 -18.9536 2.00000 60 -18.9325 2.00000 61 -18.8968 2.00000 62 -18.8729 2.00000 63 -13.5304 2.00000 64 -13.5294 2.00000 65 -12.9851 2.00000 66 -12.9809 2.00000 67 -12.9028 2.00000 68 -12.9009 2.00000 69 -12.8472 2.00000 70 -12.8425 2.00000 71 -11.7108 2.00000 72 -11.7104 2.00000 73 -11.7101 2.00000 74 -11.7078 2.00000 75 -11.6848 2.00000 76 -11.6845 2.00000 77 -11.3810 2.00000 78 -11.3758 2.00000 79 -11.3544 2.00000 80 -11.3531 2.00000 81 -11.3481 2.00000 82 -11.3451 2.00000 83 -11.3343 2.00000 84 -11.3336 2.00000 85 -11.3072 2.00000 86 -11.3067 2.00000 87 -11.2812 2.00000 88 -11.2760 2.00000 89 -11.2534 2.00000 90 -11.2525 2.00000 91 -11.2509 2.00000 92 -11.2485 2.00000 93 -11.2400 2.00000 94 -11.2371 2.00000 95 -9.5596 2.00000 96 -9.3741 2.00000 97 -9.3491 2.00000 98 -9.2456 2.00000 99 -9.1871 2.00000 100 -9.0713 2.00000 101 -9.0536 2.00000 102 -8.8747 2.00000 103 -8.1198 2.00000 104 -8.0754 2.00000 105 -8.0318 2.00000 106 -7.8695 2.00000 107 -7.8337 2.00000 108 -7.8206 2.00000 109 -7.7732 2.00000 110 -7.7573 2.00000 111 -7.7325 2.00000 112 -7.6601 2.00000 113 -7.6514 2.00000 114 -7.6045 2.00000 115 -7.5861 2.00000 116 -7.5456 2.00000 117 -7.5359 2.00000 118 -7.4794 2.00000 119 -7.4537 2.00000 120 -7.4410 2.00000 121 -7.4005 2.00000 122 -7.3212 2.00000 123 -7.3106 2.00000 124 -7.2366 2.00000 125 -7.1842 2.00000 126 -7.0735 2.00000 127 -7.0269 2.00000 128 -6.9930 2.00000 129 -6.8888 2.00000 130 -6.8704 2.00000 131 -6.8039 2.00000 132 -6.7515 2.00000 133 -6.7458 2.00000 134 -6.7385 2.00000 135 -6.6627 2.00000 136 -6.6369 2.00000 137 -6.4978 2.00000 138 -6.4573 2.00000 139 -6.4554 2.00000 140 -6.4527 2.00000 141 -6.4063 2.00000 142 -6.3131 2.00000 143 -6.2896 2.00000 144 -6.2680 2.00000 145 -6.0957 2.00000 146 -6.0518 2.00000 147 -5.8700 2.00000 148 -5.8678 2.00000 149 -5.5020 2.00000 150 -5.3929 2.00000 151 -5.3415 2.00000 152 -5.2959 2.00000 153 -5.1110 2.00000 154 -5.0749 2.00000 155 -5.0100 2.00000 156 -4.9679 2.00000 157 -4.9518 2.00000 158 -4.8072 2.00000 159 -4.7223 2.00000 160 -4.6939 2.00000 161 -4.6930 2.00000 162 -4.6863 2.00000 163 -4.6130 2.00000 164 -4.5414 2.00000 165 -4.4493 2.00000 166 -4.4334 2.00000 167 -4.3861 2.00000 168 -4.3557 2.00000 169 -3.9278 2.00000 170 -3.9106 2.00000 171 -3.8715 2.00000 172 -3.7458 2.00000 173 -3.7430 2.00000 174 -3.6889 2.00000 175 -3.6171 2.00000 176 -3.5798 2.00000 177 -3.5061 2.00000 178 -3.5029 2.00000 179 -3.4800 2.00000 180 -3.4589 2.00000 181 -3.4396 2.00000 182 -3.3960 2.00000 183 -3.3603 2.00000 184 -3.3312 2.00000 185 -3.2963 2.00000 186 -3.2900 2.00000 187 -3.2800 2.00000 188 -3.2488 2.00000 189 -3.2401 2.00000 190 -3.2181 2.00000 191 -3.2130 2.00000 192 -3.1698 2.00000 193 -3.1691 2.00000 194 -3.0981 2.00000 195 -3.0857 2.00000 196 -3.0679 2.00000 197 -2.9974 2.00000 198 -2.9697 2.00000 199 -2.9336 2.00000 200 -2.9034 2.00000 201 -2.8589 2.00000 202 -2.8544 2.00000 203 -2.7960 2.00000 204 -2.7737 2.00000 205 -2.7521 2.00000 206 -2.7074 2.00000 207 -2.6773 2.00000 208 -2.6633 2.00000 209 -2.5615 2.00000 210 -2.4790 2.00000 211 -2.4371 2.00000 212 -2.4238 2.00000 213 -2.3811 2.00000 214 -2.3791 2.00000 215 -2.3495 2.00000 216 -2.3215 2.00000 217 -2.2967 2.00000 218 -2.1833 2.00000 219 -2.1651 2.00000 220 -2.1335 2.00000 221 -2.0902 2.00000 222 -2.0882 2.00000 223 -2.0288 2.00000 224 -1.9601 2.00000 225 -1.9280 2.00000 226 -1.9177 2.00000 227 -1.9158 2.00000 228 -1.9133 2.00000 229 -1.6743 2.00000 230 -1.6589 2.00000 231 -1.6450 2.00000 232 -1.6439 2.00000 233 -1.6267 2.00000 234 -1.6199 2.00000 235 -1.5685 2.00000 236 -1.5399 2.00000 237 -1.4518 2.00000 238 -1.4422 2.00000 239 -1.4039 2.00000 240 -1.3850 2.00000 241 -1.3310 2.00000 242 -1.3207 2.00000 243 -1.3109 2.00000 244 -1.3039 2.00000 245 -1.2814 2.00000 246 -1.2584 2.00000 247 -1.2048 2.00000 248 -1.2020 2.00000 249 -1.1518 2.00000 250 -1.1478 2.00000 251 -1.1450 2.00000 252 -1.1263 2.00000 253 -1.0927 2.00000 254 -1.0652 2.00000 255 -1.0644 2.00000 256 -1.0535 2.00000 257 -1.0473 2.00000 258 -1.0418 2.00000 259 -1.0363 2.00000 260 -1.0117 2.00000 261 -0.9922 2.00000 262 -0.9850 2.00000 263 -0.9758 2.00000 264 -0.9654 2.00000 265 -0.9612 2.00000 266 -0.9317 2.00000 267 -0.9161 2.00000 268 -0.8884 2.00000 269 -0.8779 2.00000 270 -0.8645 2.00000 271 -0.8483 2.00000 272 -0.8384 2.00000 273 -0.7985 2.00000 274 -0.7942 2.00000 275 -0.7632 2.00000 276 -0.7201 2.00000 277 -0.6882 2.00000 278 -0.6408 2.00000 279 -0.4894 2.00000 280 -0.4885 2.00000 281 5.2750 0.00000 282 5.5275 0.00000 283 5.7366 0.00000 284 5.7729 0.00000 285 5.8365 0.00000 286 5.9987 0.00000 287 6.1482 0.00000 288 6.4917 0.00000 289 6.7920 0.00000 290 6.8035 0.00000 291 6.9513 0.00000 292 7.0504 0.00000 293 7.0600 0.00000 294 7.1167 0.00000 295 7.1586 0.00000 296 7.2035 0.00000 297 7.2151 0.00000 298 7.2520 0.00000 299 7.2964 0.00000 300 7.3920 0.00000 301 7.4439 0.00000 302 7.5193 0.00000 303 7.5726 0.00000 304 7.5846 0.00000 305 7.5935 0.00000 306 7.6706 0.00000 307 7.7018 0.00000 308 7.7123 0.00000 309 7.7312 0.00000 310 7.8152 0.00000 311 7.8332 0.00000 312 7.8416 0.00000 313 7.8516 0.00000 314 7.9191 0.00000 315 7.9360 0.00000 316 7.9663 0.00000 317 7.9938 0.00000 318 8.0235 0.00000 319 8.0512 0.00000 320 8.0816 0.00000 321 8.0993 0.00000 322 8.1429 0.00000 323 8.1716 0.00000 324 8.2175 0.00000 325 8.2320 0.00000 326 8.2668 0.00000 327 8.2725 0.00000 328 8.3486 0.00000 329 8.4076 0.00000 330 8.4209 0.00000 331 8.4435 0.00000 332 8.4761 0.00000 333 8.5230 0.00000 334 8.5685 0.00000 335 8.5706 0.00000 336 8.6104 0.00000 337 8.6478 0.00000 338 8.6502 0.00000 339 8.6664 0.00000 340 8.6757 0.00000 341 8.7267 0.00000 342 8.7506 0.00000 343 8.7531 0.00000 344 8.8546 0.00000 345 8.8548 0.00000 346 8.9454 0.00000 347 8.9800 0.00000 348 8.9934 0.00000 349 9.0311 0.00000 350 9.0405 0.00000 351 9.0639 0.00000 352 9.0650 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 -14.711 0.100 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.100 -2.127 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 0.000 -16.785 0.000 -0.000 -16.537 0.000 -0.000 -0.001 -0.001 0.000 -16.787 0.000 0.000 -16.539 0.000 -0.001 -0.001 -0.000 0.000 -16.786 -0.000 0.000 -16.538 0.000 0.000 -16.537 0.000 -0.000 -16.286 0.000 -0.000 -0.001 -0.001 0.000 -16.539 0.000 0.000 -16.288 0.000 -0.001 -0.001 -0.000 0.000 -16.538 -0.000 0.000 -16.287 -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 0.209 0.000 0.072 0.008 -0.000 -0.063 0.003 -0.000 -0.000 -0.000 -0.002 0.001 -0.000 0.000 3.210 0.000 0.000 -1.208 -0.000 -0.000 0.031 0.006 0.000 0.000 0.000 -0.014 0.072 0.000 3.075 -0.040 -0.000 -1.101 0.041 0.000 -0.000 0.030 -0.014 -0.005 -0.021 0.008 0.000 -0.040 3.242 -0.000 0.041 -1.247 0.000 0.000 -0.016 -0.010 -0.010 0.000 -0.000 -1.208 -0.000 -0.000 1.218 0.000 0.000 -0.025 -0.006 -0.000 -0.000 0.000 0.014 -0.063 -0.000 -1.101 0.041 0.000 1.137 -0.042 -0.000 0.000 -0.024 0.014 0.004 0.021 0.003 -0.000 0.041 -1.247 0.000 -0.042 1.263 -0.000 -0.000 0.013 0.009 0.011 -0.000 -0.000 0.031 0.000 0.000 -0.025 -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 -0.000 0.000 0.030 -0.016 -0.000 -0.024 0.013 -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 0.004 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: 2924722 Edisp (eV): -12.37716 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.27803 1133.27803 1133.27803 Ewald -5186.98733 -8231.76390 -7174.17945 -0.00006 0.00007 392.21996 Hartree 6019.29824 3969.75166 4396.92155 0.00003 -0.00003 274.59928 E(xc) -2508.70212 -2513.49874 -2509.84911 0.00004 0.00000 1.12707 Local -9091.56360 -4218.54900 -5487.65247 0.00053 0.00001 -649.57862 n-local -684.19243 -693.47620 -683.94546 0.00419 -0.00348 -2.31741 augment 156.78759 170.64489 155.75459 -0.00037 0.00003 -0.40670 Kinetic 10176.22758 10398.72017 10183.05143 0.06627 -0.00105 -16.23803 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97168 -14.99381 -13.66884 -0.00000 0.00000 0.42918 ------------------------------------------------------------------------------------- Total 0.17428 0.11310 -0.28973 -0.00000 0.00000 -0.16527 in kB 0.18326 0.11893 -0.30466 -0.00000 0.00000 -0.17379 external pressure = -0.00 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1523.66 direct lattice vectors reciprocal lattice vectors 19.878006185 -0.000000000 -0.208400181 0.050357596 -0.062283610 0.004839766 9.939003093 8.027794117 -0.104200085 -0.000000000 0.124567221 -0.000000000 -0.918579575 0.000000000 9.557789096 0.001098008 -0.000000000 0.104732234 length of vectors 19.879098585 12.776545641 9.601829036 0.080240631 0.124567221 0.104737990 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.126E+03 0.477E-05 0.548E+02 0.126E+03 -.219E-05 -.552E+02 0.477E+00 0.757E-12 0.392E+00 0.153E-02 -.144E-07 0.104E-02 0.126E+03 -.477E-05 -.548E+02 -.126E+03 0.219E-05 0.552E+02 -.477E+00 -.757E-12 -.392E+00 -.153E-02 0.144E-07 -.104E-02 -.140E+03 0.926E-06 0.608E+02 0.139E+03 0.224E-05 -.611E+02 0.631E+00 0.501E-12 0.259E+00 0.608E-02 0.231E-07 -.586E-04 0.140E+03 -.926E-06 -.608E+02 -.139E+03 -.224E-05 0.611E+02 -.631E+00 -.501E-12 -.259E+00 -.608E-02 -.231E-07 0.586E-04 -.352E+02 -.740E+02 -.649E+02 0.346E+02 0.734E+02 0.654E+02 0.543E+00 0.526E+00 -.398E+00 0.364E-02 0.505E-03 0.171E-03 0.352E+02 -.740E+02 0.649E+02 -.346E+02 0.734E+02 -.654E+02 -.543E+00 0.526E+00 0.398E+00 -.364E-02 0.505E-03 -.171E-03 0.352E+02 0.740E+02 0.649E+02 -.346E+02 -.734E+02 -.654E+02 -.543E+00 -.526E+00 0.398E+00 -.364E-02 -.505E-03 -.171E-03 -.352E+02 0.740E+02 -.649E+02 0.346E+02 -.734E+02 0.654E+02 0.543E+00 -.526E+00 -.398E+00 0.364E-02 -.505E-03 0.171E-03 -.890E-11 -.135E-12 -.791E-12 -.799E-14 -.413E-13 -.683E-14 0.840E-25 0.188E-26 0.103E-24 0.214E-12 -.166E-11 -.175E-11 -.171E-13 -.101E-12 -.967E-14 0.298E-13 0.499E-13 -.657E-13 -.372E-25 0.145E-28 0.000E+00 -.440E-12 0.145E-12 0.199E-11 -.254E-14 0.286E-14 -.276E-13 -.251E-13 -.281E-13 -.122E-13 -.226E-25 0.258E-24 -.129E-25 -.177E-11 -.107E-11 0.820E-13 0.270E-11 0.954E-12 -.198E-11 -.484E-12 0.169E-12 -.618E-12 -.270E-24 0.171E-24 0.388E-25 0.512E-12 0.990E-12 -.382E-12 -.116E+01 0.520E+00 0.207E+01 0.115E+01 -.349E+00 -.245E+01 0.109E-01 -.151E+00 0.367E+00 -.213E-03 0.823E-03 0.219E-03 0.116E+01 0.520E+00 -.207E+01 -.115E+01 -.349E+00 0.245E+01 -.109E-01 -.151E+00 -.367E+00 0.213E-03 0.823E-03 -.219E-03 0.116E+01 -.520E+00 -.207E+01 -.115E+01 0.349E+00 0.245E+01 -.109E-01 0.151E+00 -.367E+00 0.213E-03 -.823E-03 -.219E-03 -.116E+01 -.520E+00 0.207E+01 0.115E+01 0.349E+00 -.245E+01 0.109E-01 0.151E+00 0.367E+00 -.213E-03 -.823E-03 0.219E-03 -.545E+02 0.364E+01 -.554E+01 0.536E+02 -.559E+01 0.612E+01 0.942E+00 0.195E+01 -.601E+00 0.517E-02 0.357E-02 0.801E-03 0.545E+02 0.364E+01 0.554E+01 -.536E+02 -.559E+01 -.612E+01 -.942E+00 0.195E+01 0.601E+00 -.517E-02 0.357E-02 -.801E-03 0.545E+02 -.364E+01 0.554E+01 -.536E+02 0.559E+01 -.612E+01 -.942E+00 -.195E+01 0.601E+00 -.517E-02 -.357E-02 -.801E-03 -.545E+02 -.364E+01 -.554E+01 0.536E+02 0.559E+01 0.612E+01 0.942E+00 -.195E+01 -.601E+00 0.517E-02 -.357E-02 0.801E-03 0.517E+02 -.376E+01 0.117E+02 -.542E+02 0.521E+01 -.115E+02 0.247E+01 -.144E+01 -.117E+00 -.814E-02 0.120E-02 0.120E-02 -.517E+02 -.376E+01 -.117E+02 0.542E+02 0.521E+01 0.115E+02 -.247E+01 -.144E+01 0.117E+00 0.814E-02 0.120E-02 -.120E-02 -.517E+02 0.376E+01 -.117E+02 0.542E+02 -.521E+01 0.115E+02 -.247E+01 0.144E+01 0.117E+00 0.814E-02 -.120E-02 -.120E-02 0.517E+02 0.376E+01 0.117E+02 -.542E+02 -.521E+01 -.115E+02 0.247E+01 0.144E+01 -.117E+00 -.814E-02 -.120E-02 0.120E-02 0.121E+02 -.223E-05 -.557E+02 -.125E+02 -.614E-06 0.559E+02 0.385E+00 -.447E-12 -.232E+00 0.395E-02 0.438E-07 0.252E-02 -.121E+02 0.223E-05 0.557E+02 0.125E+02 0.614E-06 -.559E+02 -.385E+00 0.447E-12 0.232E+00 -.395E-02 -.438E-07 -.252E-02 0.351E+02 -.543E-06 0.742E+02 -.357E+02 0.243E-05 -.747E+02 0.596E+00 0.890E-12 0.461E+00 0.469E-02 0.373E-08 0.409E-03 -.351E+02 0.543E-06 -.742E+02 0.357E+02 -.243E-05 0.747E+02 -.596E+00 -.890E-12 -.461E+00 -.469E-02 -.371E-08 -.409E-03 0.209E+02 -.814E+02 0.307E+02 -.211E+02 0.816E+02 -.311E+02 0.248E+00 -.182E+00 0.397E+00 0.181E-02 0.632E-03 -.592E-03 -.209E+02 -.814E+02 -.307E+02 0.211E+02 0.816E+02 0.311E+02 -.248E+00 -.182E+00 -.397E+00 -.181E-02 0.632E-03 0.592E-03 -.209E+02 0.814E+02 -.307E+02 0.211E+02 -.816E+02 0.311E+02 -.248E+00 0.182E+00 -.397E+00 -.181E-02 -.632E-03 0.592E-03 0.209E+02 0.814E+02 0.307E+02 -.211E+02 -.816E+02 -.311E+02 0.248E+00 0.182E+00 0.397E+00 0.181E-02 -.632E-03 -.592E-03 0.240E+02 -.226E+03 0.997E+02 -.340E+02 0.262E+03 -.120E+03 0.101E+02 -.353E+02 0.201E+02 0.470E-02 0.232E-02 -.916E-03 -.240E+02 -.226E+03 -.997E+02 0.340E+02 0.262E+03 0.120E+03 -.101E+02 -.353E+02 -.201E+02 -.470E-02 0.232E-02 0.916E-03 -.240E+02 0.226E+03 -.997E+02 0.340E+02 -.262E+03 0.120E+03 -.101E+02 0.353E+02 -.201E+02 -.470E-02 -.232E-02 0.916E-03 0.240E+02 0.226E+03 0.997E+02 -.340E+02 -.262E+03 -.120E+03 0.101E+02 0.353E+02 0.201E+02 0.470E-02 -.232E-02 -.916E-03 0.949E+01 0.233E+03 0.113E+03 -.183E+02 -.269E+03 -.135E+03 0.885E+01 0.360E+02 0.222E+02 0.350E-02 0.281E-02 0.966E-03 -.949E+01 0.233E+03 -.113E+03 0.183E+02 -.269E+03 0.135E+03 -.885E+01 0.360E+02 -.222E+02 -.350E-02 0.281E-02 -.966E-03 -.949E+01 -.233E+03 -.113E+03 0.183E+02 0.269E+03 0.135E+03 -.885E+01 -.360E+02 -.222E+02 -.350E-02 -.281E-02 -.966E-03 0.949E+01 -.233E+03 0.113E+03 -.183E+02 0.269E+03 -.135E+03 0.885E+01 -.360E+02 0.222E+02 0.350E-02 -.281E-02 0.966E-03 0.350E+02 0.125E+02 -.235E+03 -.491E+02 -.143E+02 0.277E+03 0.142E+02 0.178E+01 -.412E+02 0.428E-02 0.217E-02 -.435E-03 -.350E+02 0.125E+02 0.235E+03 0.491E+02 -.143E+02 -.277E+03 -.142E+02 0.178E+01 0.412E+02 -.428E-02 0.217E-02 0.435E-03 -.350E+02 -.125E+02 0.235E+03 0.491E+02 0.143E+02 -.277E+03 -.142E+02 -.178E+01 0.412E+02 -.428E-02 -.217E-02 0.435E-03 0.350E+02 -.125E+02 -.235E+03 -.491E+02 0.143E+02 0.277E+03 0.142E+02 -.178E+01 -.412E+02 0.428E-02 -.217E-02 -.435E-03 -.123E+02 -.203E+03 0.998E+02 0.386E+01 0.237E+03 -.116E+03 0.848E+01 -.339E+02 0.165E+02 0.254E-02 0.918E-03 0.992E-03 0.123E+02 -.203E+03 -.998E+02 -.386E+01 0.237E+03 0.116E+03 -.848E+01 -.339E+02 -.165E+02 -.254E-02 0.918E-03 -.992E-03 0.123E+02 0.203E+03 -.998E+02 -.386E+01 -.237E+03 0.116E+03 -.848E+01 0.339E+02 -.165E+02 -.254E-02 -.918E-03 -.992E-03 -.123E+02 0.203E+03 0.998E+02 0.386E+01 -.237E+03 -.116E+03 0.848E+01 0.339E+02 0.165E+02 0.254E-02 -.918E-03 0.992E-03 0.788E+01 0.195E+03 0.104E+03 -.183E+02 -.227E+03 -.121E+03 0.104E+02 0.323E+02 0.165E+02 0.544E-02 0.190E-02 -.137E-02 -.788E+01 0.195E+03 -.104E+03 0.183E+02 -.227E+03 0.121E+03 -.104E+02 0.323E+02 -.165E+02 -.544E-02 0.190E-02 0.137E-02 -.788E+01 -.195E+03 -.104E+03 0.183E+02 0.227E+03 0.121E+03 -.104E+02 -.323E+02 -.165E+02 -.544E-02 -.190E-02 0.137E-02 0.788E+01 -.195E+03 0.104E+03 -.183E+02 0.227E+03 -.121E+03 0.104E+02 -.323E+02 0.165E+02 0.544E-02 -.190E-02 -.137E-02 0.256E+02 -.123E+02 -.223E+03 -.382E+02 0.139E+02 0.262E+03 0.126E+02 -.153E+01 -.388E+02 0.546E-02 0.147E-02 0.869E-03 -.256E+02 -.123E+02 0.223E+03 0.382E+02 0.139E+02 -.262E+03 -.126E+02 -.153E+01 0.388E+02 -.546E-02 0.147E-02 -.869E-03 -.256E+02 0.123E+02 0.223E+03 0.382E+02 -.139E+02 -.262E+03 -.126E+02 0.153E+01 0.388E+02 -.546E-02 -.147E-02 -.869E-03 0.256E+02 0.123E+02 -.223E+03 -.382E+02 -.139E+02 0.262E+03 0.126E+02 0.153E+01 -.388E+02 0.546E-02 -.147E-02 0.869E-03 -.247E+03 -.471E+02 -.115E+02 0.287E+03 0.535E+02 0.153E+02 -.404E+02 -.636E+01 -.384E+01 0.324E-02 0.137E-02 0.640E-03 0.247E+03 -.471E+02 0.115E+02 -.287E+03 0.535E+02 -.153E+02 0.404E+02 -.636E+01 0.384E+01 -.324E-02 0.137E-02 -.640E-03 0.247E+03 0.471E+02 0.115E+02 -.287E+03 -.535E+02 -.153E+02 0.404E+02 0.636E+01 0.384E+01 -.324E-02 -.137E-02 -.640E-03 -.247E+03 0.471E+02 -.115E+02 0.287E+03 -.535E+02 0.153E+02 -.404E+02 0.636E+01 -.384E+01 0.324E-02 -.137E-02 0.640E-03 -.278E+03 0.166E+02 -.162E+01 0.325E+03 -.182E+02 0.264E+01 -.469E+02 0.159E+01 -.106E+01 0.697E-02 0.875E-03 0.118E-05 0.278E+03 0.166E+02 0.162E+01 -.325E+03 -.182E+02 -.264E+01 0.469E+02 0.159E+01 0.106E+01 -.697E-02 0.875E-03 -.111E-05 0.278E+03 -.166E+02 0.162E+01 -.325E+03 0.182E+02 -.264E+01 0.469E+02 -.159E+01 0.106E+01 -.697E-02 -.875E-03 -.118E-05 -.278E+03 -.166E+02 -.162E+01 0.325E+03 0.182E+02 0.264E+01 -.469E+02 -.159E+01 -.106E+01 0.697E-02 -.875E-03 0.111E-05 -.111E+02 -.186E-05 -.122E+03 -.307E+01 0.245E-05 0.894E+02 0.142E+02 0.627E-10 0.325E+02 0.278E-02 0.984E-07 0.281E-02 0.111E+02 0.186E-05 0.122E+03 0.307E+01 -.245E-05 -.894E+02 -.142E+02 -.627E-10 -.325E+02 -.278E-02 -.984E-07 -.281E-02 0.998E+00 0.252E-05 -.110E+03 -.541E+01 -.208E-05 0.776E+02 0.442E+01 0.634E-10 0.329E+02 0.172E-02 -.121E-07 -.515E-03 -.998E+00 -.252E-05 0.110E+03 0.541E+01 0.208E-05 -.776E+02 -.442E+01 -.634E-10 -.329E+02 -.172E-02 0.121E-07 0.515E-03 0.260E+02 0.532E+02 -.116E+01 -.309E+02 -.212E+02 -.913E+01 0.490E+01 -.320E+02 0.103E+02 0.104E-02 0.386E-03 0.156E-03 -.260E+02 0.532E+02 0.116E+01 0.309E+02 -.212E+02 0.913E+01 -.490E+01 -.320E+02 -.103E+02 -.104E-02 0.386E-03 -.156E-03 -.260E+02 -.532E+02 0.116E+01 0.309E+02 0.212E+02 0.913E+01 -.490E+01 0.320E+02 -.103E+02 -.104E-02 -.386E-03 -.156E-03 0.260E+02 -.532E+02 -.116E+01 -.309E+02 0.212E+02 -.913E+01 0.490E+01 0.320E+02 0.103E+02 0.104E-02 -.386E-03 0.156E-03 0.187E+02 -.106E+03 0.156E+03 -.535E+02 0.997E+02 -.175E+03 0.348E+02 0.664E+01 0.189E+02 0.120E-02 0.263E-02 0.817E-04 -.187E+02 -.106E+03 -.156E+03 0.535E+02 0.997E+02 0.175E+03 -.348E+02 0.664E+01 -.189E+02 -.120E-02 0.263E-02 -.816E-04 -.187E+02 0.106E+03 -.156E+03 0.535E+02 -.997E+02 0.175E+03 -.348E+02 -.664E+01 -.189E+02 -.120E-02 -.263E-02 -.817E-04 0.187E+02 0.106E+03 0.156E+03 -.535E+02 -.997E+02 -.175E+03 0.348E+02 -.664E+01 0.189E+02 0.120E-02 -.263E-02 0.816E-04 0.222E+02 0.105E+03 0.111E+03 -.593E+02 -.926E+02 -.114E+03 0.370E+02 -.123E+02 0.265E+01 0.169E-02 -.110E-02 -.234E-02 -.222E+02 0.105E+03 -.111E+03 0.593E+02 -.926E+02 0.114E+03 -.370E+02 -.123E+02 -.265E+01 -.169E-02 -.110E-02 0.234E-02 -.222E+02 -.105E+03 -.111E+03 0.593E+02 0.926E+02 0.114E+03 -.370E+02 0.123E+02 -.265E+01 -.169E-02 0.110E-02 0.234E-02 0.222E+02 -.105E+03 0.111E+03 -.593E+02 0.926E+02 -.114E+03 0.370E+02 0.123E+02 0.265E+01 0.169E-02 0.110E-02 -.234E-02 -.166E+02 0.345E+02 -.288E+02 0.378E+02 -.123E+02 0.418E+02 -.212E+02 -.222E+02 -.130E+02 0.373E-02 0.251E-03 0.317E-03 0.166E+02 0.345E+02 0.288E+02 -.378E+02 -.123E+02 -.418E+02 0.212E+02 -.222E+02 0.130E+02 -.373E-02 0.251E-03 -.317E-03 0.166E+02 -.345E+02 0.288E+02 -.378E+02 0.123E+02 -.418E+02 0.212E+02 0.222E+02 0.130E+02 -.373E-02 -.251E-03 -.317E-03 -.166E+02 -.345E+02 -.288E+02 0.378E+02 0.123E+02 0.418E+02 -.212E+02 0.222E+02 -.130E+02 0.373E-02 -.251E-03 0.317E-03 0.337E+02 0.341E-05 -.522E+02 -.620E+02 0.376E-07 0.293E+02 0.282E+02 0.442E-10 0.229E+02 0.213E-02 -.321E-07 -.379E-05 -.337E+02 -.341E-05 0.522E+02 0.620E+02 -.376E-07 -.293E+02 -.282E+02 -.442E-10 -.229E+02 -.213E-02 0.320E-07 0.379E-05 -.734E+02 0.174E-05 -.366E+02 0.813E+02 0.544E-06 0.381E+02 -.789E+01 -.271E-11 -.140E+01 0.924E-03 0.121E-07 0.452E-03 0.734E+02 -.174E-05 0.366E+02 -.813E+02 -.544E-06 -.381E+02 0.789E+01 0.271E-11 0.140E+01 -.924E-03 -.121E-07 -.452E-03 0.309E+02 -.307E-06 -.939E+02 -.348E+02 0.410E-06 0.101E+03 0.397E+01 -.144E-10 -.749E+01 0.337E-03 0.333E-08 0.547E-03 -.309E+02 0.307E-06 0.939E+02 0.348E+02 -.410E-06 -.101E+03 -.397E+01 0.144E-10 0.749E+01 -.337E-03 -.333E-08 -.547E-03 -.534E+02 -.103E-05 -.388E+02 0.602E+02 -.183E-06 0.416E+02 -.680E+01 -.536E-11 -.277E+01 0.284E-03 -.108E-08 -.476E-04 0.534E+02 0.103E-05 0.388E+02 -.602E+02 0.183E-06 -.416E+02 0.680E+01 0.536E-11 0.277E+01 -.284E-03 0.107E-08 0.476E-04 0.479E+02 -.303E-07 -.901E+02 -.531E+02 0.638E-07 0.968E+02 0.516E+01 -.129E-10 -.669E+01 0.234E-03 -.814E-10 -.139E-03 -.479E+02 0.303E-07 0.901E+02 0.531E+02 -.638E-07 -.968E+02 -.516E+01 0.129E-10 0.669E+01 -.234E-03 0.804E-10 0.139E-03 -.361E+02 0.272E+02 -.490E+02 0.405E+02 -.292E+02 0.543E+02 -.440E+01 0.191E+01 -.518E+01 0.619E-04 0.298E-04 0.114E-03 0.361E+02 0.272E+02 0.490E+02 -.405E+02 -.292E+02 -.543E+02 0.440E+01 0.191E+01 0.518E+01 -.619E-04 0.298E-04 -.114E-03 0.361E+02 -.272E+02 0.490E+02 -.405E+02 0.292E+02 -.543E+02 0.440E+01 -.191E+01 0.518E+01 -.619E-04 -.298E-04 -.114E-03 -.361E+02 -.272E+02 -.490E+02 0.405E+02 0.292E+02 0.543E+02 -.440E+01 -.191E+01 -.518E+01 0.619E-04 -.298E-04 0.114E-03 0.415E+02 0.655E+02 0.188E+02 -.457E+02 -.717E+02 -.206E+02 0.419E+01 0.614E+01 0.181E+01 0.385E-03 -.606E-05 -.444E-04 -.415E+02 0.655E+02 -.188E+02 0.457E+02 -.717E+02 0.206E+02 -.419E+01 0.614E+01 -.181E+01 -.385E-03 -.607E-05 0.443E-04 -.415E+02 -.655E+02 -.188E+02 0.457E+02 0.717E+02 0.206E+02 -.419E+01 -.614E+01 -.181E+01 -.385E-03 0.606E-05 0.444E-04 0.415E+02 -.655E+02 0.188E+02 -.457E+02 0.717E+02 -.206E+02 0.419E+01 -.614E+01 0.181E+01 0.385E-03 0.607E-05 -.443E-04 -.629E+02 -.188E+02 0.459E+02 0.699E+02 0.185E+02 -.494E+02 -.699E+01 0.291E+00 0.347E+01 0.330E-03 0.434E-03 0.750E-04 0.629E+02 -.188E+02 -.459E+02 -.699E+02 0.185E+02 0.494E+02 0.699E+01 0.291E+00 -.347E+01 -.330E-03 0.434E-03 -.750E-04 0.629E+02 0.188E+02 -.459E+02 -.699E+02 -.185E+02 0.494E+02 0.699E+01 -.291E+00 -.347E+01 -.330E-03 -.434E-03 -.750E-04 -.629E+02 0.188E+02 0.459E+02 0.699E+02 -.185E+02 -.494E+02 -.699E+01 -.291E+00 0.347E+01 0.330E-03 -.434E-03 0.750E-04 -.181E+02 -.452E+02 -.242E+02 0.193E+02 0.487E+02 0.311E+02 -.118E+01 -.351E+01 -.692E+01 0.310E-03 0.238E-03 0.626E-04 0.181E+02 -.452E+02 0.242E+02 -.193E+02 0.487E+02 -.311E+02 0.118E+01 -.351E+01 0.692E+01 -.310E-03 0.238E-03 -.626E-04 0.181E+02 0.452E+02 0.242E+02 -.193E+02 -.487E+02 -.311E+02 0.118E+01 0.351E+01 0.692E+01 -.310E-03 -.238E-03 -.626E-04 -.181E+02 0.452E+02 -.242E+02 0.193E+02 -.487E+02 0.311E+02 -.118E+01 0.351E+01 -.692E+01 0.310E-03 -.238E-03 0.626E-04 -.524E+02 0.259E+02 0.653E+02 0.579E+02 -.261E+02 -.716E+02 -.553E+01 0.184E+00 0.631E+01 0.500E-03 -.280E-03 -.169E-03 0.524E+02 0.259E+02 -.653E+02 -.579E+02 -.261E+02 0.716E+02 0.553E+01 0.184E+00 -.631E+01 -.500E-03 -.280E-03 0.169E-03 0.524E+02 -.259E+02 -.653E+02 -.579E+02 0.261E+02 0.716E+02 0.553E+01 -.184E+00 -.631E+01 -.500E-03 0.280E-03 0.169E-03 -.524E+02 -.259E+02 0.653E+02 0.579E+02 0.261E+02 -.716E+02 -.553E+01 -.184E+00 0.631E+01 0.500E-03 0.280E-03 -.169E-03 -.323E+02 0.517E+02 -.237E+02 0.351E+02 -.558E+02 0.299E+02 -.284E+01 0.419E+01 -.624E+01 0.586E-03 0.236E-04 -.131E-03 0.323E+02 0.517E+02 0.237E+02 -.351E+02 -.558E+02 -.299E+02 0.284E+01 0.419E+01 0.624E+01 -.586E-03 0.236E-04 0.131E-03 0.323E+02 -.517E+02 0.237E+02 -.351E+02 0.558E+02 -.299E+02 0.284E+01 -.419E+01 0.624E+01 -.586E-03 -.236E-04 0.131E-03 -.323E+02 -.517E+02 -.237E+02 0.351E+02 0.558E+02 0.299E+02 -.284E+01 -.419E+01 -.624E+01 0.586E-03 -.236E-04 -.131E-03 -.327E+01 0.799E+02 -.288E+01 0.403E+01 -.876E+02 0.227E+01 -.798E+00 0.765E+01 0.601E+00 0.612E-03 0.125E-03 0.114E-03 0.327E+01 0.799E+02 0.288E+01 -.403E+01 -.876E+02 -.227E+01 0.798E+00 0.765E+01 -.601E+00 -.612E-03 0.125E-03 -.114E-03 0.327E+01 -.799E+02 0.288E+01 -.403E+01 0.876E+02 -.227E+01 0.798E+00 -.765E+01 -.601E+00 -.612E-03 -.125E-03 -.114E-03 -.327E+01 -.799E+02 -.288E+01 0.403E+01 0.876E+02 0.227E+01 -.798E+00 -.765E+01 0.601E+00 0.612E-03 -.125E-03 0.114E-03 0.465E+02 -.999E+01 0.213E+02 -.533E+02 0.117E+02 -.251E+02 0.677E+01 -.174E+01 0.383E+01 0.116E-02 0.661E-04 0.194E-03 -.465E+02 -.999E+01 -.213E+02 0.533E+02 0.117E+02 0.251E+02 -.677E+01 -.174E+01 -.383E+01 -.116E-02 0.661E-04 -.194E-03 -.465E+02 0.999E+01 -.213E+02 0.533E+02 -.117E+02 0.251E+02 -.677E+01 0.174E+01 -.383E+01 -.116E-02 -.661E-04 -.194E-03 0.465E+02 0.999E+01 0.213E+02 -.533E+02 -.117E+02 -.251E+02 0.677E+01 0.174E+01 0.383E+01 0.116E-02 -.661E-04 0.194E-03 -.593E+02 0.137E-05 0.158E+02 0.664E+02 0.175E-06 -.183E+02 -.706E+01 0.477E-11 0.248E+01 0.151E-03 -.426E-08 -.404E-04 0.593E+02 -.137E-05 -.158E+02 -.664E+02 -.175E-06 0.183E+02 0.706E+01 -.477E-11 -.248E+01 -.151E-03 0.426E-08 0.404E-04 0.133E+02 -.269E-07 -.800E+02 -.138E+02 -.123E-07 0.882E+02 0.425E+00 -.157E-10 -.813E+01 0.308E-03 -.113E-08 0.662E-04 -.133E+02 0.269E-07 0.800E+02 0.138E+02 0.123E-07 -.882E+02 -.425E+00 0.157E-10 0.813E+01 -.308E-03 0.113E-08 -.662E-04 ----------------------------------------------------------------------------------------------- -.173E-09 -.628E-10 0.991E-10 -.284E-13 -.978E-13 -.185E-12 0.716E-14 0.444E-14 0.124E-13 0.510E-11 0.117E-10 0.109E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41980 0.00000 3.86572 0.004117 -0.000000 -0.006054 5.53963 0.00000 5.48367 -0.004117 0.000000 0.006054 2.93987 0.00000 8.87735 0.001835 0.000000 0.005414 16.01955 0.00000 0.47203 -0.001835 -0.000000 -0.005414 22.98840 4.93653 7.79611 -0.001330 0.003888 -0.001174 15.84903 4.93653 1.34487 0.001330 0.003888 0.001174 5.91003 3.09126 1.44907 0.001330 -0.003888 0.001174 13.04940 3.09126 7.90031 -0.001330 -0.003888 -0.001174 9.47971 0.00000 4.67469 -0.000000 -0.000000 0.000000 0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.51021 4.01390 4.72679 -0.000000 -0.000000 0.000000 14.44921 4.01390 4.62259 -0.000000 -0.000000 0.000000 19.68428 4.01712 2.14688 0.000100 -0.004685 -0.003515 19.15315 4.01712 6.99411 -0.000100 -0.004685 0.003515 9.21415 4.01068 7.09831 -0.000100 0.004685 0.003515 9.74528 4.01068 2.25108 0.000100 0.004685 -0.003515 21.31381 5.27996 4.72260 -0.008176 -0.004028 -0.002416 17.52363 5.27996 4.41839 0.008176 -0.004028 0.002416 7.58462 2.74783 4.52259 0.008176 0.004028 0.002416 11.37480 2.74783 4.82680 -0.008176 0.004028 -0.002416 17.03078 2.74674 9.25268 -0.002917 0.004094 0.003601 21.80665 2.74674 -0.11169 0.002917 0.004094 -0.003601 11.86765 5.28105 -0.00749 0.002917 -0.004094 -0.003601 7.09178 5.28105 9.35688 -0.002917 -0.004094 0.003601 3.88890 0.00000 2.56805 -0.004789 0.000000 0.003726 15.07053 0.00000 6.78134 0.004789 -0.000000 -0.003726 2.26423 0.00000 5.80036 -0.010913 0.000000 0.003570 16.69520 0.00000 3.54902 0.010913 -0.000000 -0.003570 23.38960 6.24097 1.02551 0.012884 -0.007590 0.004765 15.44783 6.24097 8.11548 -0.012884 -0.007590 -0.004765 5.50883 1.78682 8.21968 -0.012884 0.007590 -0.004765 13.45060 1.78682 1.12971 0.012884 0.007590 0.004765 20.42309 3.85908 8.57701 0.001713 0.009722 -0.004766 18.41435 3.85908 0.56398 -0.001713 0.009722 0.004766 8.47534 4.16872 0.66818 -0.001713 -0.009722 0.004766 10.48408 4.16872 8.68121 0.001713 -0.009722 -0.004766 20.90291 4.16961 3.83447 -0.001239 -0.002535 -0.001279 17.93452 4.16961 5.30652 0.001239 -0.002535 0.001279 7.99552 3.85818 5.41072 0.001239 0.002535 0.001279 10.96391 3.85818 3.93867 -0.001239 0.002535 -0.001279 20.73698 5.09723 6.06898 -0.001756 0.001928 -0.011644 18.10045 5.09723 3.07201 0.001756 0.001928 0.011644 8.16145 2.93057 3.17621 0.001756 -0.001928 0.011644 10.79798 2.93057 6.17318 -0.001756 -0.001928 -0.011644 20.86731 6.59134 4.13132 0.012251 0.002955 0.000066 17.97012 6.59134 5.00967 -0.012251 0.002955 -0.000066 8.03112 1.43646 5.11387 -0.012251 -0.002955 -0.000066 10.92831 1.43646 4.23552 0.012251 -0.002955 0.000066 20.37195 1.44702 8.87182 0.004518 -0.004108 0.001441 18.46548 1.44702 0.26917 -0.004518 -0.004108 -0.001441 8.52648 6.58077 0.37337 -0.004518 0.004108 -0.001441 10.43294 6.58077 8.97602 0.004518 0.004108 0.001441 21.27136 2.94799 1.26727 -0.000965 0.006277 0.004686 17.56607 2.94799 7.87372 0.000965 0.006277 -0.004686 7.62707 5.07980 7.97792 0.000965 -0.006277 -0.004686 11.33236 5.07980 1.37147 -0.000965 -0.006277 0.004686 22.80116 5.35089 4.82132 -0.011033 0.005002 -0.002586 16.03628 5.35089 4.31967 0.011033 0.005002 0.002586 6.09727 2.67691 4.42387 0.011033 -0.005002 0.002586 12.86215 2.67691 4.92552 -0.011033 -0.005002 -0.002586 3.39900 2.69317 0.11614 0.005708 0.001293 -0.001955 15.56043 2.69317 9.23325 -0.005708 0.001293 0.001955 25.49943 5.33463 9.12905 -0.005708 -0.001293 0.001955 13.33800 5.33463 0.01194 0.005708 -0.001293 -0.001955 0.72215 0.00000 1.95190 0.008446 -0.000000 -0.004170 18.23728 0.00000 7.39748 -0.008446 0.000000 0.004170 10.00515 0.00000 6.63681 0.003374 -0.000000 -0.001845 8.95428 0.00000 2.71258 -0.003374 0.000000 0.001845 3.65279 2.74876 6.12399 -0.001763 -0.002397 0.008298 15.30664 2.74876 3.22540 0.001763 -0.002397 -0.008298 25.24564 5.27904 3.12120 0.001763 0.002397 -0.008298 13.59179 5.27904 6.01979 -0.001763 0.002397 0.008298 20.40308 5.84149 1.49294 0.011003 -0.005894 0.008295 18.43435 5.84149 7.64805 -0.011003 -0.005894 -0.008295 8.49535 2.18630 7.75225 -0.011003 0.005894 -0.008295 10.46408 2.18630 1.59714 0.011003 0.005894 0.008295 19.82217 2.21259 6.19659 0.014146 -0.004511 -0.006062 19.01527 2.21259 2.94439 -0.014146 -0.004511 0.006062 9.07626 5.81520 3.04859 -0.014146 0.004511 0.006062 9.88316 5.81520 6.30079 0.014146 0.004511 -0.006062 3.60284 2.99371 3.19662 0.003915 -0.004476 0.001771 15.35659 2.99371 6.15277 -0.003915 -0.004476 -0.001771 25.29559 5.03409 6.04857 -0.003915 0.004476 -0.001771 13.54184 5.03409 3.09242 0.003915 0.004476 0.001771 12.28934 0.00000 7.89758 -0.001819 -0.000000 -0.000590 6.67009 0.00000 1.45180 0.001819 0.000000 0.000590 1.68769 0.00000 2.13987 -0.011703 -0.000000 -0.002814 17.27173 0.00000 7.20952 0.011703 0.000000 0.002814 0.27825 0.00000 2.81627 0.004994 -0.000000 -0.008778 18.68117 0.00000 6.53312 -0.004994 0.000000 0.008778 10.92485 0.00000 7.02881 -0.001444 -0.000000 -0.002507 8.03457 0.00000 2.32058 0.001444 0.000000 0.002507 9.41534 0.00000 7.40890 -0.001297 -0.000000 -0.002444 9.54409 0.00000 1.94049 0.001297 0.000000 0.002444 4.27429 2.45504 6.85823 0.004325 -0.008684 -0.001091 14.68514 2.45504 2.49116 -0.004325 -0.008684 0.001091 24.62414 5.57276 2.38696 -0.004325 0.008684 0.001091 14.21329 5.57276 6.75403 0.004325 0.008684 -0.001091 3.12320 1.94068 5.89908 0.000383 -0.006253 -0.004275 15.83623 1.94068 3.45030 -0.000383 -0.006253 0.004275 25.77523 6.08712 3.34610 -0.000383 0.006253 0.004275 13.06220 6.08712 5.79488 0.000383 0.006253 -0.004275 21.29949 5.80745 1.07519 0.000324 0.001835 -0.015474 17.53794 5.80745 8.06580 -0.000324 0.001835 0.015474 7.59894 2.22034 8.17000 -0.000324 -0.001835 0.015474 11.36049 2.22034 1.17939 0.000324 -0.001835 -0.015474 20.57443 6.28056 2.36202 -0.006499 0.014905 -0.008700 18.26300 6.28056 6.77896 0.006499 0.014905 0.008700 8.32400 1.74724 6.88316 0.006499 -0.014905 0.008700 10.63543 1.74724 2.46622 -0.006499 -0.014905 -0.008700 20.48285 2.18631 5.48007 -0.009253 0.011413 -0.006858 18.35458 2.18631 3.66092 0.009253 0.011413 0.006858 8.41558 5.84148 3.76512 0.009253 -0.011413 0.006858 10.54384 5.84148 5.58427 -0.009253 -0.011413 -0.006858 20.19373 1.69735 6.94991 0.013759 0.004372 0.000275 18.64370 1.69735 2.19108 -0.013759 0.004372 -0.000275 8.70470 6.33045 2.29528 -0.013759 -0.004372 -0.000275 10.25473 6.33045 7.05411 0.013759 -0.004372 0.000275 3.69656 2.01186 3.11344 -0.009120 0.007668 0.003538 15.26287 2.01186 6.23595 0.009120 0.007668 -0.003538 25.20187 6.01593 6.13175 0.009120 -0.007668 -0.003538 13.63556 6.01593 3.00924 -0.009120 -0.007668 0.003538 22.64008 3.19614 2.51179 0.001117 0.005400 -0.001233 16.19735 3.19614 6.62920 -0.001117 0.005400 0.001233 6.25835 4.83165 6.73340 -0.001117 -0.005400 0.001233 12.70108 4.83165 2.61599 0.001117 -0.005400 -0.001233 13.23585 0.00000 7.59780 -0.003444 -0.000000 -0.000712 5.72358 0.00000 1.75159 0.003444 0.000000 0.000712 12.26599 0.00000 8.87837 -0.001297 -0.000000 -0.006110 6.69344 0.00000 0.47102 0.001297 0.000000 0.006110 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7438996799 eV energy without entropy= -689.7438996799 energy(sigma->0) = -689.74389968 d Force = 0.4081751E-03[ 0.196E-03, 0.620E-03] d Energy = 0.3949210E-03 0.133E-04 d Force = 0.1538207E+01[ 0.154E+01, 0.154E+01] d Ewald = 0.1075440E+01 0.463E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000395 1 .order -0.000393 -0.000632 -0.000154 (g-gl).g = 0.206E-02 g.g = 0.200E-02 gl.gl = 0.358E-02 g(Force) = 0.191E-02 g(Stress)= 0.856E-04 ortho = 0.942E-04 gamma = 0.57452 trial = 0.30788 opt step = 0.40744 (harmonic = 0.40744) maximal distance =0.00219430 next E = -689.743923 (d E = -0.00042) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 18.4 % volume of typ 2: 5.5 % volume of typ 3: 2.3 % volume of typ 4: 2.1 % volume of typ 5: 5.8 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.033 6.014 0.214 8.261 2 2.033 6.014 0.214 8.261 3 2.056 6.059 0.275 8.390 4 2.056 6.059 0.275 8.390 5 2.040 6.039 0.250 8.329 6 2.040 6.039 0.250 8.329 7 2.040 6.039 0.250 8.329 8 2.040 6.039 0.250 8.329 9 0.257 0.399 0.269 0.925 10 0.248 0.382 0.256 0.886 11 0.263 0.406 0.268 0.938 12 0.263 0.406 0.268 0.938 13 0.255 0.386 0.254 0.896 14 0.256 0.386 0.254 0.896 15 0.255 0.386 0.254 0.896 16 0.256 0.386 0.254 0.896 17 1.048 1.903 0.824 3.775 18 1.048 1.903 0.824 3.775 19 1.048 1.903 0.824 3.775 20 1.048 1.903 0.824 3.775 21 1.049 1.901 0.820 3.770 22 1.049 1.901 0.820 3.770 23 1.049 1.901 0.820 3.770 24 1.049 1.901 0.820 3.770 25 1.318 2.856 0.004 4.178 26 1.318 2.856 0.004 4.178 27 1.318 2.846 0.002 4.167 28 1.318 2.846 0.002 4.167 29 1.317 2.859 0.003 4.179 30 1.317 2.859 0.003 4.179 31 1.317 2.859 0.003 4.179 32 1.317 2.859 0.003 4.179 33 1.261 2.930 0.015 4.206 34 1.261 2.930 0.015 4.206 35 1.261 2.930 0.015 4.206 36 1.261 2.930 0.015 4.206 37 1.263 2.924 0.016 4.202 38 1.263 2.924 0.016 4.202 39 1.263 2.924 0.016 4.202 40 1.263 2.924 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 2.925 0.014 4.197 46 1.258 2.925 0.014 4.197 47 1.258 2.925 0.014 4.197 48 1.258 2.925 0.014 4.197 49 1.257 2.922 0.013 4.192 50 1.257 2.922 0.013 4.192 51 1.257 2.922 0.013 4.192 52 1.257 2.922 0.013 4.192 53 1.260 2.921 0.015 4.196 54 1.260 2.921 0.015 4.196 55 1.260 2.921 0.015 4.196 56 1.260 2.921 0.015 4.196 57 1.260 2.925 0.015 4.199 58 1.260 2.925 0.015 4.199 59 1.260 2.925 0.015 4.199 60 1.260 2.925 0.015 4.199 61 1.270 2.900 0.017 4.187 62 1.270 2.900 0.017 4.187 63 1.270 2.900 0.017 4.187 64 1.270 2.900 0.017 4.187 65 1.232 2.991 0.012 4.235 66 1.232 2.991 0.012 4.235 67 1.231 3.000 0.012 4.243 68 1.231 3.000 0.012 4.243 69 1.238 2.976 0.012 4.225 70 1.238 2.976 0.012 4.225 71 1.238 2.976 0.012 4.225 72 1.238 2.976 0.012 4.225 73 1.242 2.969 0.013 4.225 74 1.242 2.969 0.013 4.225 75 1.242 2.969 0.013 4.225 76 1.242 2.969 0.013 4.225 77 1.239 2.976 0.013 4.228 78 1.239 2.976 0.013 4.228 79 1.239 2.976 0.013 4.228 80 1.239 2.976 0.013 4.228 81 1.232 2.992 0.012 4.236 82 1.232 2.992 0.012 4.236 83 1.232 2.992 0.012 4.236 84 1.232 2.992 0.012 4.236 85 1.239 2.965 0.012 4.216 86 1.239 2.965 0.012 4.216 87 0.149 0.006 0.000 0.156 88 0.149 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 0.155 104 0.148 0.006 0.000 0.155 105 0.148 0.006 0.000 0.155 106 0.148 0.006 0.000 0.155 107 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 111.44 248.80 11.42 371.67 total amount of memory used by VASP MPI-rank0 603686. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 373667. kBytes fftplans : 21979. kBytes grid : 108186. kBytes one-center: 1054. kBytes wavefun : 68800. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 77568.211 User time (sec): 77519.345 System time (sec): 48.866 Elapsed time (sec): 77759.831 Maximum memory used (kb): 709880. Average memory used (kb): N/A Minor page faults: 873397 Major page faults: 0 Voluntary context switches: 3695