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 06:32:06 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_0.04_e4 PREC = Normal ENCUT = 700 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.040000000000000001 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_0.04_e4 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- 45 2.90 48 2.90 57 2.92 60 2.92 32 3.27 29 3.27 28 3.33 26 3.36 17 3.55 20 3.55 9 4.04 4 4.26 2 0.305 0.000 0.579- 47 2.90 46 2.90 59 2.92 58 2.92 30 3.27 31 3.27 27 3.33 25 3.36 19 3.55 18 3.55 9 4.04 3 4.26 3 0.190 0.000 0.928- 52 2.85 49 2.85 64 2.85 61 2.85 31 3.19 30 3.19 27 3.19 25 3.27 23 3.45 22 3.45 10 3.91 2 4.26 6 4.31 7 4.31 4 0.810 0.000 0.072- 50 2.85 51 2.85 62 2.85 63 2.85 29 3.19 32 3.19 28 3.19 26 3.27 21 3.45 24 3.45 10 3.91 1 4.26 8 4.31 5 4.31 5 0.887 0.616 0.841- 61 2.85 41 2.86 83 2.87 33 2.88 63 2.89 69 2.97 57 3.00 29 3.14 85 3.17 22 3.44 17 3.52 11 3.68 7 4.02 14 4.03 4 4.31 6 0.497 0.616 0.159- 62 2.85 42 2.86 84 2.87 34 2.88 64 2.89 70 2.97 58 3.00 30 3.14 86 3.17 21 3.44 18 3.52 12 3.68 8 4.02 13 4.03 3 4.31 7 0.113 0.384 0.159- 63 2.85 43 2.86 81 2.87 35 2.88 61 2.89 71 2.97 59 3.00 31 3.14 86 3.17 24 3.44 19 3.52 11 3.68 5 4.02 16 4.03 3 4.31 8 0.503 0.384 0.841- 64 2.85 44 2.86 82 2.87 36 2.88 62 2.89 72 2.97 60 3.00 32 3.14 85 3.17 23 3.44 20 3.52 12 3.68 6 4.02 15 4.03 4 4.31 9 0.500 0.000 0.500- 67 2.04 68 2.04 46 2.09 48 2.09 47 2.09 45 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 3.91 4 3.91 11 0.000 0.500 0.500- 81 2.05 83 2.05 69 2.06 71 2.06 57 2.10 59 2.10 5 3.68 7 3.68 12 0.500 0.500 0.500- 82 2.05 84 2.05 70 2.06 72 2.06 58 2.10 60 2.10 6 3.68 8 3.68 13 0.751 0.502 0.247- 34 2.04 73 2.07 37 2.08 78 2.09 53 2.11 42 2.12 6 4.03 14 0.747 0.502 0.753- 33 2.04 74 2.07 38 2.08 77 2.09 54 2.11 41 2.12 5 4.03 15 0.249 0.498 0.753- 36 2.04 75 2.07 39 2.08 80 2.09 55 2.11 44 2.12 8 4.03 16 0.253 0.498 0.247- 35 2.04 76 2.07 40 2.08 79 2.09 56 2.11 43 2.12 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 3.55 18 0.575 0.658 0.483- 42 1.48 38 1.48 58 1.49 46 1.51 6 3.52 2 3.55 19 0.233 0.342 0.483- 43 1.48 39 1.48 59 1.49 47 1.51 7 3.52 2 3.55 20 0.425 0.342 0.517- 44 1.48 40 1.48 60 1.49 48 1.51 8 3.52 1 3.55 21 0.730 0.345 0.989- 62 1.47 34 1.49 54 1.49 50 1.51 6 3.44 4 3.45 22 0.925 0.345 0.011- 61 1.47 33 1.49 53 1.49 49 1.51 5 3.44 3 3.45 23 0.270 0.655 0.011- 64 1.47 36 1.49 56 1.49 52 1.51 8 3.44 3 3.45 24 0.075 0.655 0.989- 63 1.47 35 1.49 55 1.49 51 1.51 7 3.44 4 3.45 25 0.209 0.000 0.269- 3 3.27 2 3.36 26 0.791 0.000 0.731- 4 3.27 1 3.36 27 0.139 0.000 0.602- 3 3.19 2 3.33 28 0.861 0.000 0.398- 4 3.19 1 3.33 29 0.797 0.776 0.135- 5 3.14 4 3.19 1 3.27 30 0.428 0.776 0.865- 6 3.14 3 3.19 2 3.27 31 0.203 0.224 0.865- 7 3.14 3 3.19 2 3.27 32 0.572 0.224 0.135- 8 3.14 4 3.19 1 3.27 33 0.828 0.484 0.920- 22 1.49 14 2.04 5 2.88 34 0.688 0.484 0.080- 21 1.49 13 2.04 6 2.88 35 0.172 0.516 0.080- 24 1.49 16 2.04 7 2.88 36 0.312 0.516 0.920- 23 1.49 15 2.04 8 2.88 37 0.812 0.520 0.423- 17 1.48 13 2.08 38 0.669 0.520 0.577- 18 1.48 14 2.08 39 0.188 0.480 0.577- 19 1.48 15 2.08 40 0.331 0.480 0.423- 20 1.48 16 2.08 41 0.755 0.635 0.656- 17 1.48 14 2.12 5 2.86 42 0.609 0.635 0.344- 18 1.48 13 2.12 6 2.86 43 0.245 0.365 0.344- 19 1.48 16 2.12 7 2.86 44 0.391 0.365 0.656- 20 1.48 15 2.12 8 2.86 45 0.660 0.822 0.454- 17 1.51 9 2.09 1 2.90 46 0.518 0.822 0.546- 18 1.51 9 2.09 2 2.90 47 0.340 0.178 0.546- 19 1.51 9 2.09 2 2.90 48 0.482 0.178 0.454- 20 1.51 9 2.09 1 2.90 49 0.977 0.182 0.950- 22 1.51 10 2.08 3 2.85 50 0.841 0.182 0.050- 21 1.51 10 2.08 4 2.85 51 0.023 0.818 0.050- 24 1.51 10 2.08 4 2.85 52 0.159 0.818 0.950- 23 1.51 10 2.08 3 2.85 53 0.893 0.370 0.154- 22 1.49 13 2.11 54 0.738 0.370 0.846- 21 1.49 14 2.11 55 0.107 0.630 0.846- 24 1.49 15 2.11 56 0.262 0.630 0.154- 23 1.49 16 2.11 57 0.838 0.667 0.530- 17 1.49 11 2.10 1 2.92 5 3.00 58 0.495 0.667 0.470- 18 1.49 12 2.10 2 2.92 6 3.00 59 0.162 0.333 0.470- 19 1.49 11 2.10 2 2.92 7 3.00 60 0.505 0.333 0.530- 20 1.49 12 2.10 1 2.92 8 3.00 61 0.003 0.337 0.014- 22 1.47 3 2.85 5 2.85 7 2.89 62 0.660 0.337 0.986- 21 1.47 4 2.85 6 2.85 8 2.89 63 0.997 0.663 0.986- 24 1.47 4 2.85 7 2.85 5 2.89 64 0.340 0.663 0.014- 23 1.47 3 2.85 8 2.85 6 2.89 65 0.049 0.000 0.201- 89 0.97 87 0.98 10 2.07 66 0.951 0.000 0.799- 90 0.97 88 0.98 10 2.07 67 0.536 0.000 0.706- 93 0.97 91 1.00 9 2.04 68 0.464 0.000 0.294- 94 0.97 92 1.00 9 2.04 69 0.043 0.339 0.641- 99 0.99 95 1.01 11 2.06 5 2.97 70 0.618 0.339 0.359- 100 0.99 96 1.01 12 2.06 6 2.97 71 0.957 0.661 0.359- 101 0.99 97 1.01 11 2.06 7 2.97 72 0.382 0.661 0.641- 102 0.99 98 1.01 12 2.06 8 2.97 73 0.671 0.729 0.177- 107 0.99 103 0.99 13 2.07 74 0.600 0.729 0.823- 108 0.99 104 0.99 14 2.07 75 0.329 0.271 0.823- 109 0.99 105 0.99 15 2.07 76 0.400 0.271 0.177- 110 0.99 106 0.99 16 2.07 77 0.891 0.272 0.675- 111 0.98 115 0.99 14 2.09 78 0.837 0.272 0.325- 112 0.98 116 0.99 13 2.09 79 0.109 0.728 0.325- 113 0.98 117 0.99 16 2.09 80 0.163 0.728 0.675- 114 0.98 118 0.99 15 2.09 81 0.009 0.376 0.336- 123 0.99 119 0.99 11 2.05 7 2.87 82 0.615 0.376 0.664- 124 0.99 120 0.99 12 2.05 8 2.87 83 0.991 0.624 0.664- 125 0.99 121 0.99 11 2.05 5 2.87 84 0.385 0.624 0.336- 126 0.99 122 0.99 12 2.05 6 2.87 85 0.656 0.000 0.845- 129 0.98 127 0.99 8 3.17 5 3.17 86 0.344 0.000 0.155- 130 0.98 128 0.99 6 3.17 7 3.17 87 0.098 0.000 0.218- 65 0.98 88 0.902 0.000 0.782- 66 0.98 89 0.032 0.000 0.292- 65 0.97 90 0.968 0.000 0.708- 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 0.786- 67 0.97 94 0.490 0.000 0.214- 68 0.97 95 0.096 0.301 0.719- 69 1.01 96 0.603 0.301 0.281- 70 1.01 97 0.904 0.699 0.281- 71 1.01 98 0.397 0.699 0.719- 72 1.01 99 0.065 0.239 0.615- 69 0.99 100 0.696 0.239 0.385- 70 0.99 101 0.935 0.761 0.385- 71 0.99 102 0.304 0.761 0.615- 72 0.99 103 0.717 0.723 0.132- 73 0.99 104 0.561 0.723 0.868- 74 0.99 105 0.283 0.277 0.868- 75 0.99 106 0.439 0.277 0.132- 76 0.99 107 0.657 0.785 0.267- 73 0.99 108 0.558 0.785 0.733- 74 0.99 109 0.343 0.215 0.733- 75 0.99 110 0.442 0.215 0.267- 76 0.99 111 0.927 0.260 0.602- 77 0.98 112 0.812 0.260 0.398- 78 0.98 113 0.073 0.740 0.398- 79 0.98 114 0.188 0.740 0.602- 80 0.98 115 0.942 0.213 0.758- 77 0.99 116 0.845 0.213 0.242- 78 0.99 117 0.058 0.787 0.242- 79 0.99 118 0.155 0.787 0.758- 80 0.99 119 0.074 0.253 0.327- 81 0.99 120 0.673 0.253 0.673- 82 0.99 121 0.926 0.747 0.673- 83 0.99 122 0.327 0.747 0.327- 84 0.99 123 0.951 0.404 0.286- 81 0.99 124 0.645 0.404 0.714- 82 0.99 125 0.049 0.596 0.714- 83 0.99 126 0.355 0.596 0.286- 84 0.99 127 0.702 0.000 0.815- 85 0.99 128 0.298 0.000 0.185- 86 0.99 129 0.660 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 = 19.9116519992 B/A-ratio = 0.8028445505 C/A-ratio = 0.4831374683 COS(beta) = -0.1059332488 Lattice vectors: A1 = ( 9.9552859800, -7.9929806500, -0.1036942200) A2 = ( 9.9552859700, 7.9929806500, -0.1036942100) A3 = ( -0.9193961400, 0.0000000000, 9.5760307000) 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 : 1522.4516 direct lattice vectors reciprocal lattice vectors 19.910571950 0.000000000 -0.207388430 0.050274851 -0.062554887 0.004826896 9.955285970 7.992980650 -0.103694210 0.000000000 0.125109774 0.000000000 -0.919396140 0.000000000 9.576030700 0.001088804 -0.000000000 0.104531937 length of vectors 19.911651999 12.767388570 9.620065136 0.080398840 0.125109774 0.104537608 position of ions in fractional coordinates (direct lattice) 0.695151960 0.000000000 0.421082110 0.304848040 0.000000000 0.578917890 0.189649380 0.000000000 0.927943160 0.810350620 0.000000000 0.072056840 0.887498110 0.615547600 0.840592890 0.496954290 0.615547600 0.159407110 0.112501890 0.384452400 0.159407110 0.503045710 0.384452400 0.840592890 0.500000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.500000000 0.750602490 0.502114500 0.247183820 0.747283010 0.502114500 0.752816180 0.249397510 0.497885500 0.752816180 0.252716990 0.497885500 0.247183820 0.767120510 0.658061090 0.516745300 0.574818410 0.658061090 0.483254700 0.232879490 0.341938910 0.483254700 0.425181590 0.341938910 0.516745300 0.730220730 0.344593460 0.988876690 0.925185810 0.344593460 0.011123310 0.269779270 0.655406540 0.011123310 0.074814190 0.655406540 0.988876690 0.209492320 0.000000000 0.269471950 0.790507680 0.000000000 0.730528050 0.139233390 0.000000000 0.601687840 0.860766610 0.000000000 0.398312160 0.796703720 0.775793090 0.135103470 0.427503190 0.775793090 0.864896530 0.203296280 0.224206910 0.864896530 0.572496810 0.224206910 0.135103470 0.827966280 0.484091820 0.920102660 0.687941890 0.484091820 0.079897340 0.172033720 0.515908180 0.079897340 0.312058110 0.515908180 0.920102660 0.811631050 0.519709870 0.422939410 0.668659080 0.519709870 0.577060590 0.188368950 0.480290130 0.577060590 0.331340920 0.480290130 0.422939410 0.755422340 0.635103940 0.656189840 0.609473720 0.635103940 0.343810160 0.244577660 0.364896060 0.343810160 0.390526280 0.364896060 0.656189840 0.660044610 0.822135180 0.454324310 0.517820210 0.822135180 0.545675690 0.339955390 0.177864820 0.545675690 0.482179790 0.177864820 0.454324310 0.977118280 0.182375160 0.949918840 0.840506560 0.182375160 0.050081160 0.022881720 0.817624840 0.050081160 0.159493440 0.817624840 0.949918840 0.892518370 0.369528120 0.154457130 0.737953510 0.369528120 0.845542870 0.107481630 0.630471880 0.845542870 0.262046490 0.630471880 0.154457130 0.838201760 0.666585950 0.529930720 0.495212290 0.666585950 0.470069280 0.161798240 0.333414050 0.470069280 0.504787710 0.333414050 0.529930720 0.003124710 0.336698250 0.014187620 0.660177040 0.336698250 0.985812380 0.996875290 0.663301750 0.985812380 0.339822960 0.663301750 0.014187620 0.048621090 0.000000000 0.200669380 0.951378910 0.000000000 0.799330620 0.536048920 0.000000000 0.706148910 0.463951080 0.000000000 0.293851090 0.043193930 0.338794850 0.640806650 0.618011230 0.338794850 0.359193350 0.956806070 0.661205150 0.359193350 0.381988770 0.661205150 0.640806650 0.670712040 0.729347890 0.176825080 0.599940070 0.729347890 0.823174920 0.329287960 0.270652110 0.823174920 0.400059930 0.270652110 0.176825080 0.890994270 0.272478670 0.675191810 0.836527060 0.272478670 0.324808190 0.109005730 0.727521330 0.324808190 0.163472940 0.727521330 0.675191810 0.009324970 0.375949930 0.336349310 0.614725110 0.375949930 0.663650690 0.990675030 0.624050070 0.663650690 0.385274890 0.624050070 0.336349310 0.656045020 0.000000000 0.844684720 0.343954980 0.000000000 0.155315280 0.098166150 0.000000000 0.218348130 0.901833850 0.000000000 0.781651870 0.031797230 0.000000000 0.291743600 0.968202770 0.000000000 0.708256400 0.583919490 0.000000000 0.749429510 0.416080510 0.000000000 0.250570490 0.509825740 0.000000000 0.785773630 0.490174260 0.000000000 0.214226370 0.096122940 0.301172970 0.719166820 0.602704090 0.301172970 0.280833180 0.903877060 0.698827030 0.280833180 0.397295910 0.698827030 0.719166820 0.064897520 0.238940070 0.614892820 0.696162410 0.238940070 0.385107180 0.935102480 0.761059930 0.385107180 0.303837590 0.761059930 0.614892820 0.716515110 0.722645440 0.132347990 0.560839460 0.722645440 0.867652010 0.283484890 0.277354560 0.867652010 0.439160540 0.277354560 0.132347990 0.656970090 0.784823650 0.267059420 0.558206260 0.784823650 0.732940580 0.343029910 0.215176350 0.732940580 0.441793740 0.215176350 0.267059420 0.927199980 0.260318630 0.602172140 0.812481390 0.260318630 0.397827860 0.072800020 0.739681370 0.397827860 0.187518610 0.739681370 0.602172140 0.942205870 0.212942800 0.758417260 0.844851330 0.212942800 0.241582740 0.057794130 0.787057200 0.241582740 0.155148670 0.787057200 0.758417260 0.073965450 0.252990250 0.327497680 0.673044300 0.252990250 0.672502320 0.926034550 0.747009750 0.672502320 0.326955700 0.747009750 0.327497680 0.950944400 0.403736630 0.286444660 0.645318970 0.403736630 0.713555340 0.049055600 0.596263370 0.713555340 0.354681030 0.596263370 0.286444660 0.702235380 0.000000000 0.814766380 0.297764620 0.000000000 0.185233620 0.659618240 0.000000000 0.947158790 0.340381760 0.000000000 0.052841210 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 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Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.025137426 -0.031277443 0.002413448 0.500000000 0.000000000 -0.000000000 0.000000000 0.062554887 0.000000000 0.000000000 0.500000000 0.000000000 0.000544402 -0.000000000 0.052265969 0.000000000 0.000000000 0.500000000 Length of vectors 0.040199420 0.062554887 0.052268804 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 0.025137 -0.031277 0.002413 2.000000 0.000000 0.062555 0.000000 1.000000 0.000544 -0.000000 0.052266 1.000000 0.025682 -0.031277 0.054679 2.000000 0.000544 0.062555 0.052266 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 = 752640 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 23207 dimension x,y,z NGX = 140 NGY = 84 NGZ = 64 dimension x,y,z NGXF= 280 NGYF= 168 NGZF= 128 support grid NGXF= 280 NGYF= 168 NGZF= 128 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 11.69, 10.94, 11.06 a.u. NGXF,Y,Z is equivalent to a cutoff of 23.38, 21.88, 22.12 a.u. SYSTEM = kainite_222_700_D2_0.04_e4 POSCAR = kainite_222_700_D2_0.04_e4 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal 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 27.54 20.75*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-03 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 = -.4E-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-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.71 79.03 Fermi-wavevector in a.u.,A,eV,Ry = 1.172977 2.216606 18.719932 1.375876 Thomas-Fermi vector in A = 2.309398 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 : 1522.45 direct lattice vectors reciprocal lattice vectors 19.910571950 0.000000000 -0.207388430 0.050274851 -0.062554887 0.004826896 9.955285970 7.992980650 -0.103694210 0.000000000 0.125109774 0.000000000 -0.919396140 0.000000000 9.576030700 0.001088804 -0.000000000 0.104531937 length of vectors 19.911651999 12.767388570 9.620065136 0.080398840 0.125109774 0.104537608 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02513743 -0.03127744 0.00241345 0.250 0.00000000 0.06255489 0.00000000 0.125 0.00054440 -0.00000000 0.05226597 0.125 0.02568183 -0.03127744 0.05467942 0.250 0.00054440 0.06255489 0.05226597 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) 0.69515196 0.00000000 0.42108211 0.30484804 0.00000000 0.57891789 0.18964938 0.00000000 0.92794316 0.81035062 0.00000000 0.07205684 0.88749811 0.61554760 0.84059289 0.49695429 0.61554760 0.15940711 0.11250189 0.38445240 0.15940711 0.50304571 0.38445240 0.84059289 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75060249 0.50211450 0.24718382 0.74728301 0.50211450 0.75281618 0.24939751 0.49788550 0.75281618 0.25271699 0.49788550 0.24718382 0.76712051 0.65806109 0.51674530 0.57481841 0.65806109 0.48325470 0.23287949 0.34193891 0.48325470 0.42518159 0.34193891 0.51674530 0.73022073 0.34459346 0.98887669 0.92518581 0.34459346 0.01112331 0.26977927 0.65540654 0.01112331 0.07481419 0.65540654 0.98887669 0.20949232 0.00000000 0.26947195 0.79050768 0.00000000 0.73052805 0.13923339 0.00000000 0.60168784 0.86076661 0.00000000 0.39831216 0.79670372 0.77579309 0.13510347 0.42750319 0.77579309 0.86489653 0.20329628 0.22420691 0.86489653 0.57249681 0.22420691 0.13510347 0.82796628 0.48409182 0.92010266 0.68794189 0.48409182 0.07989734 0.17203372 0.51590818 0.07989734 0.31205811 0.51590818 0.92010266 0.81163105 0.51970987 0.42293941 0.66865908 0.51970987 0.57706059 0.18836895 0.48029013 0.57706059 0.33134092 0.48029013 0.42293941 0.75542234 0.63510394 0.65618984 0.60947372 0.63510394 0.34381016 0.24457766 0.36489606 0.34381016 0.39052628 0.36489606 0.65618984 0.66004461 0.82213518 0.45432431 0.51782021 0.82213518 0.54567569 0.33995539 0.17786482 0.54567569 0.48217979 0.17786482 0.45432431 0.97711828 0.18237516 0.94991884 0.84050656 0.18237516 0.05008116 0.02288172 0.81762484 0.05008116 0.15949344 0.81762484 0.94991884 0.89251837 0.36952812 0.15445713 0.73795351 0.36952812 0.84554287 0.10748163 0.63047188 0.84554287 0.26204649 0.63047188 0.15445713 0.83820176 0.66658595 0.52993072 0.49521229 0.66658595 0.47006928 0.16179824 0.33341405 0.47006928 0.50478771 0.33341405 0.52993072 0.00312471 0.33669825 0.01418762 0.66017704 0.33669825 0.98581238 0.99687529 0.66330175 0.98581238 0.33982296 0.66330175 0.01418762 0.04862109 0.00000000 0.20066938 0.95137891 0.00000000 0.79933062 0.53604892 0.00000000 0.70614891 0.46395108 0.00000000 0.29385109 0.04319393 0.33879485 0.64080665 0.61801123 0.33879485 0.35919335 0.95680607 0.66120515 0.35919335 0.38198877 0.66120515 0.64080665 0.67071204 0.72934789 0.17682508 0.59994007 0.72934789 0.82317492 0.32928796 0.27065211 0.82317492 0.40005993 0.27065211 0.17682508 0.89099427 0.27247867 0.67519181 0.83652706 0.27247867 0.32480819 0.10900573 0.72752133 0.32480819 0.16347294 0.72752133 0.67519181 0.00932497 0.37594993 0.33634931 0.61472511 0.37594993 0.66365069 0.99067503 0.62405007 0.66365069 0.38527489 0.62405007 0.33634931 0.65604502 0.00000000 0.84468472 0.34395498 0.00000000 0.15531528 0.09816615 0.00000000 0.21834813 0.90183385 0.00000000 0.78165187 0.03179723 0.00000000 0.29174360 0.96820277 0.00000000 0.70825640 0.58391949 0.00000000 0.74942951 0.41608051 0.00000000 0.25057049 0.50982574 0.00000000 0.78577363 0.49017426 0.00000000 0.21422637 0.09612294 0.30117297 0.71916682 0.60270409 0.30117297 0.28083318 0.90387706 0.69882703 0.28083318 0.39729591 0.69882703 0.71916682 0.06489752 0.23894007 0.61489282 0.69616241 0.23894007 0.38510718 0.93510248 0.76105993 0.38510718 0.30383759 0.76105993 0.61489282 0.71651511 0.72264544 0.13234799 0.56083946 0.72264544 0.86765201 0.28348489 0.27735456 0.86765201 0.43916054 0.27735456 0.13234799 0.65697009 0.78482365 0.26705942 0.55820626 0.78482365 0.73294058 0.34302991 0.21517635 0.73294058 0.44179374 0.21517635 0.26705942 0.92719998 0.26031863 0.60217214 0.81248139 0.26031863 0.39782786 0.07280002 0.73968137 0.39782786 0.18751861 0.73968137 0.60217214 0.94220587 0.21294280 0.75841726 0.84485133 0.21294280 0.24158274 0.05779413 0.78705720 0.24158274 0.15514867 0.78705720 0.75841726 0.07396545 0.25299025 0.32749768 0.67304430 0.25299025 0.67250232 0.92603455 0.74700975 0.67250232 0.32695570 0.74700975 0.32749768 0.95094440 0.40373663 0.28644466 0.64531897 0.40373663 0.71355534 0.04905560 0.59626337 0.71355534 0.35468103 0.59626337 0.28644466 0.70223538 0.00000000 0.81476638 0.29776462 0.00000000 0.18523362 0.65961824 0.00000000 0.94715879 0.34038176 0.00000000 0.05284121 position of ions in cartesian coordinates (Angst): 13.45373185 0.00000000 3.88812874 5.53744396 0.00000000 5.48051353 2.92288027 0.00000000 8.84668110 16.06829554 0.00000000 0.52196117 23.02570950 4.92006006 7.80165776 15.87603825 4.92006006 1.35959609 5.92075228 3.07292059 1.46329030 13.07042353 3.07292059 7.90535197 9.49558791 0.00000000 4.68432114 0.00000000 0.00000000 0.00000000 4.51794492 3.99649032 4.73616824 14.47323089 3.99649032 4.63247403 19.71635847 4.01339148 2.15930721 19.18538928 4.01339148 7.00194663 9.23010331 3.97958917 7.10564085 9.76107250 3.97958917 2.26300143 21.34990081 5.25986956 4.72103981 17.55184714 5.25986956 4.44021403 7.59656097 2.73311109 4.54390825 11.39461464 2.73311109 4.82473403 17.06046941 2.75432886 9.28234186 21.84127835 2.75432886 -0.12108802 11.88599237 5.23865179 -0.01739380 7.10518343 5.23865179 9.38603608 3.92336044 0.00000000 2.53702538 15.06781537 0.00000000 6.83161689 2.21902695 0.00000000 5.73290583 16.77214886 0.00000000 3.63573644 23.46185520 6.20089916 1.04808259 15.43989256 6.20089916 8.11317126 5.48460658 1.79208149 8.21686547 13.50656922 1.79208149 1.15177680 20.45861586 3.86933655 8.58902317 18.44313170 3.86933655 0.57223067 8.48784592 4.12364410 0.67592489 10.50333008 4.12364410 8.69271739 20.94504993 4.15403093 3.82786698 17.95669782 4.15403093 5.33338686 8.00141185 3.83894972 5.43708108 10.98976396 3.83894972 3.93156120 20.76023379 5.07637350 6.06117160 18.14151396 5.07637350 3.10008225 8.18622799 2.91660715 3.20377646 10.80494782 2.91660715 6.16486581 20.90875250 6.57131059 4.12848727 17.99299525 6.57131059 5.03276658 8.03770928 1.42167006 5.13646079 10.95346653 1.42167006 4.23218148 20.39722897 1.45772112 8.87489770 18.50451878 1.45772112 0.28635614 8.54923281 6.53525953 0.39005036 10.44194300 6.53525953 8.97859192 21.30730204 2.95363111 1.25567031 17.59444571 2.95363111 7.90558353 7.63915974 5.03934954 8.00927775 11.35201607 5.03934954 1.35936453 22.83791395 5.32800860 4.83167839 16.06383380 5.32800860 4.32957545 6.10854783 2.66497205 4.43326967 12.88262798 2.66497205 4.93537261 3.40109808 2.69122260 0.10029940 15.59007772 2.69122260 9.26834288 25.54536370 5.30175805 9.16464866 13.35638406 5.30175805 -0.00339482 0.78357906 0.00000000 1.91153269 18.20759675 0.00000000 7.45710958 10.02381001 0.00000000 6.65093330 8.96736580 0.00000000 2.71770897 3.64366031 2.70798068 6.09229517 15.34751570 2.70798068 3.27634710 25.30280147 5.28499997 3.17265289 13.59894608 5.28499997 5.98860096 20.45255485 5.82966357 1.47855532 18.44919290 5.82966357 7.68269852 8.49390693 2.16331708 7.78639274 10.49726888 2.16331708 1.58224954 19.83203986 2.17791674 6.25262114 19.06970790 2.17791674 2.90863270 9.11442192 5.81506391 3.01232692 9.87675388 5.81506391 6.35631536 3.61911629 3.00496052 3.17997360 15.37205971 3.00496052 6.18866868 25.32734549 4.98802013 6.08497446 13.57440207 4.98802013 3.07627938 12.28563170 0.00000000 7.95267066 6.70554411 0.00000000 1.41597161 1.75379576 0.00000000 2.07054987 17.23738005 0.00000000 7.29809240 0.36487310 0.00000000 2.78715129 18.62630271 0.00000000 6.58149098 10.93714842 0.00000000 7.05546185 8.05402739 0.00000000 2.31318042 9.42848484 0.00000000 7.41886044 9.56269097 0.00000000 1.94978183 4.25092656 2.40726972 6.83559887 14.74024925 2.40726972 2.53304341 24.69553522 5.58571093 2.42934919 14.20621253 5.58571093 6.73190465 3.10553338 1.90984336 5.84999682 15.88564242 1.90984336 3.51864545 25.84092840 6.08313729 3.41495124 13.06081936 6.08313729 5.74630261 21.33868743 5.77609102 1.04383732 17.56306052 5.77609102 8.11741652 7.60777435 2.21688963 8.22111074 11.38340126 2.21688963 1.14753154 20.64826072 6.27308025 2.33973954 18.25348703 6.27308025 6.82151431 8.29820106 1.71990040 6.92520852 10.69297475 1.71990040 2.44343375 20.49899358 2.08072177 5.54713482 18.40275418 2.08072177 3.61411903 8.44746820 5.91225888 3.71781324 10.54370760 5.91225888 5.65082903 20.18247833 1.70204768 7.04514343 18.71926942 1.70204768 2.11611041 8.76398345 6.29093297 2.21980463 10.22719236 6.29093297 7.14883765 3.69018460 2.02214617 3.09455464 15.30099121 2.02214617 6.27408764 25.25627718 5.97083448 6.17039342 13.64547057 5.97083448 2.99086042 22.68980439 3.22705907 2.50392284 16.21194337 3.22705907 6.65733100 6.25665739 4.76592158 6.76102522 12.73451841 4.76592158 2.60761706 13.23281499 0.00000000 7.65659238 5.75836082 0.00000000 1.71204989 12.26256229 0.00000000 8.93322446 6.72861352 0.00000000 0.43541781 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 64045 k-point 2 : 0.5000 0.0000-0.0000 plane waves: 64000 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 64042 k-point 4 : -0.0000 0.0000 0.5000 plane waves: 64038 k-point 5 : 0.5000 0.0000 0.5000 plane waves: 64016 k-point 6 : -0.0000 0.5000 0.5000 plane waves: 63968 maximum and minimum number of plane-waves per node : 64045 63968 maximum number of plane-waves: 64045 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 WARNING: aliasing errors must be expected set NGX to 180 to avoid them WARNING: aliasing errors must be expected set NGY to 112 to avoid them WARNING: aliasing errors must be expected set NGZ to 84 to avoid them 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 530087. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 373108. kBytes fftplans : 9684. kBytes grid : 47542. kBytes one-center: 1054. kBytes wavefun : 68699. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 85 NGY = 55 NGZ = 41 (NGX =280 NGY =168 NGZ =128) 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 767 (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) : 0.4799479E+04 (-0.3316603E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.17912594 Ewald energy TEWEN = -20612.97101976 -Hartree energ DENC = -13301.00488644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.25309960 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.01650441 eigenvalues EBANDS = -361.48007436 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4799.47947460 eV energy without entropy = 4799.49597901 energy(sigma->0) = 4799.48772681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5113028E+04 (-0.4987534E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.17912594 Ewald energy TEWEN = -20612.97101976 -Hartree energ DENC = -13301.00488644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.25309960 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5474.52476054 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -313.54870717 eV energy without entropy = -313.54870717 energy(sigma->0) = -313.54870717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.4282259E+03 (-0.4264183E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.17912594 Ewald energy TEWEN = -20612.97101976 -Hartree energ DENC = -13301.00488644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.25309960 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5902.75068627 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -741.77463290 eV energy without entropy = -741.77463290 energy(sigma->0) = -741.77463290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5920 total energy-change (2. order) :-0.1174398E+02 (-0.1171097E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.17912594 Ewald energy TEWEN = -20612.97101976 -Hartree energ DENC = -13301.00488644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.25309960 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5914.49466733 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -753.51861396 eV energy without entropy = -753.51861396 energy(sigma->0) = -753.51861396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.4465036E+00 (-0.4463007E+00) number of electron 559.9999946 magnetization augmentation part 42.6446908 magnetization Broyden mixing: rms(total) = 0.12665E+02 rms(broyden)= 0.12665E+02 rms(prec ) = 0.13193E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.17912594 Ewald energy TEWEN = -20612.97101976 -Hartree energ DENC = -13301.00488644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.25309960 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5914.94117090 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -753.96511753 eV energy without entropy = -753.96511753 energy(sigma->0) = -753.96511753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7695381E+02 (-0.3227391E+02) number of electron 559.9999957 magnetization augmentation part 35.2535135 magnetization Broyden mixing: rms(total) = 0.68297E+01 rms(broyden)= 0.68296E+01 rms(prec ) = 0.68773E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6395 1.6395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.17912594 Ewald energy TEWEN = -20612.97101976 -Hartree energ DENC = -14139.38539704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1843.38389057 PAW double counting = 41224.50030286 -40864.84566914 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5036.03747604 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.01130439 eV energy without entropy = -677.01130439 energy(sigma->0) = -677.01130439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3397717E+00 (-0.2089552E+01) number of electron 559.9999956 magnetization augmentation part 34.9533724 magnetization Broyden mixing: rms(total) = 0.16135E+01 rms(broyden)= 0.16135E+01 rms(prec ) = 0.16535E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 1.1047 1.8267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.17912594 Ewald energy TEWEN = -20612.97101976 -Hartree energ DENC = -14292.84980433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.87489417 PAW double counting = 58134.04198764 -57776.47711946 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4892.31407853 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.35107611 eV energy without entropy = -677.35107611 energy(sigma->0) = -677.35107611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.8964967E-01 (-0.1163940E+00) number of electron 559.9999956 magnetization augmentation part 35.1951598 magnetization Broyden mixing: rms(total) = 0.37655E+00 rms(broyden)= 0.37654E+00 rms(prec ) = 0.40889E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5084 1.0667 1.3123 2.1463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.17912594 Ewald energy TEWEN = -20612.97101976 -Hartree energ DENC = -14316.05281055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1856.92536832 PAW double counting = 62779.00633904 -62422.45363909 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4870.05972857 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.26142644 eV energy without entropy = -677.26142644 energy(sigma->0) = -677.26142644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3462613E-01 (-0.1732772E-01) number of electron 559.9999956 magnetization augmentation part 35.1107884 magnetization Broyden mixing: rms(total) = 0.99083E-01 rms(broyden)= 0.99082E-01 rms(prec ) = 0.11700E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5609 2.3420 1.0774 1.0774 1.7469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.17912594 Ewald energy TEWEN = -20612.97101976 -Hartree energ DENC = -14351.31821255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1859.55277805 PAW double counting = 64150.55820494 -63794.81328589 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4836.64858152 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.29605257 eV energy without entropy = -677.29605257 energy(sigma->0) = -677.29605257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) :-0.1827799E-01 (-0.4115976E-02) number of electron 559.9999956 magnetization augmentation part 35.0875900 magnetization Broyden mixing: rms(total) = 0.48463E-01 rms(broyden)= 0.48462E-01 rms(prec ) = 0.56450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 2.1578 2.1578 0.9159 1.1192 1.1192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.17912594 Ewald energy TEWEN = -20612.97101976 -Hartree energ DENC = -14362.10193337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.28946560 PAW double counting = 64278.93729092 -63923.21272104 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4826.59947706 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.31433056 eV energy without entropy = -677.31433056 energy(sigma->0) = -677.31433056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) :-0.2815811E-02 (-0.7465426E-03) number of electron 559.9999956 magnetization augmentation part 35.0964038 magnetization Broyden mixing: rms(total) = 0.20361E-01 rms(broyden)= 0.20360E-01 rms(prec ) = 0.27266E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5594 2.5236 2.2839 1.3182 1.0664 1.0822 1.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.17912594 Ewald energy TEWEN = -20612.97101976 -Hartree energ DENC = -14363.94956097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.36507229 PAW double counting = 64156.23805097 -63800.41245109 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4824.93130197 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.31714637 eV energy without entropy = -677.31714637 energy(sigma->0) = -677.31714637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) :-0.7115538E-03 (-0.2852903E-03) number of electron 559.9999956 magnetization augmentation part 35.0958642 magnetization Broyden mixing: rms(total) = 0.81499E-02 rms(broyden)= 0.81496E-02 rms(prec ) = 0.12005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5637 2.7588 2.3916 1.6666 1.0391 1.0391 1.0254 1.0254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.17912594 Ewald energy TEWEN = -20612.97101976 -Hartree energ DENC = -14367.12381245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.54286095 PAW double counting = 64155.54477997 -63799.67446353 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4821.98026725 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.31785792 eV energy without entropy = -677.31785792 energy(sigma->0) = -677.31785792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2974986E-05 (-0.1019624E-03) number of electron 559.9999956 magnetization augmentation part 35.0970803 magnetization Broyden mixing: rms(total) = 0.51702E-02 rms(broyden)= 0.51701E-02 rms(prec ) = 0.67470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5599 3.0307 2.3950 1.8157 1.0867 1.0867 1.0737 1.0737 0.9175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.17912594 Ewald energy TEWEN = -20612.97101976 -Hartree energ DENC = -14368.07879211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.57438528 PAW double counting = 64155.81992554 -63799.92258549 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4821.08383850 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.31786090 eV energy without entropy = -677.31786090 energy(sigma->0) = -677.31786090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.2125804E-04 (-0.3033257E-04) number of electron 559.9999956 magnetization augmentation part 35.0970803 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1134.17912594 Ewald energy TEWEN = -20612.97101976 -Hartree energ DENC = -14368.45944716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.58254492 PAW double counting = 64162.09433715 -63806.19655667 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4820.71176227 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.31783964 eV energy without entropy = -677.31783964 energy(sigma->0) = -677.31783964 -------------------------------------------------------------------------------------------------------- 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 -35.4979 2 -35.4979 3 -35.1484 4 -35.1484 5 -35.0444 6 -35.0444 7 -35.0444 8 -35.0444 9 -39.0985 10 -39.1784 11 -39.0225 12 -39.0225 13 -39.0343 14 -39.0343 15 -39.0343 16 -39.0343 17 -95.1190 18 -95.1190 19 -95.1190 20 -95.1190 21 -94.8508 22 -94.8508 23 -94.8508 24 -94.8508 25 -93.8636 26 -93.8636 27 -93.3499 28 -93.3499 29 -93.2180 30 -93.2180 31 -93.2180 32 -93.2180 33 -74.4142 34 -74.4142 35 -74.4142 36 -74.4142 37 -74.6094 38 -74.6094 39 -74.6094 40 -74.6094 41 -74.6081 42 -74.6081 43 -74.6081 44 -74.6081 45 -74.7996 46 -74.7996 47 -74.7996 48 -74.7996 49 -74.6056 50 -74.6056 51 -74.6056 52 -74.6056 53 -74.5040 54 -74.5040 55 -74.5040 56 -74.5040 57 -74.6951 58 -74.6951 59 -74.6951 60 -74.6951 61 -74.1788 62 -74.1788 63 -74.1788 64 -74.1788 65 -75.1760 66 -75.1760 67 -74.8457 68 -74.8457 69 -75.0822 70 -75.0822 71 -75.0822 72 -75.0822 73 -74.8699 74 -74.8699 75 -74.8699 76 -74.8699 77 -75.2444 78 -75.2444 79 -75.2444 80 -75.2444 81 -75.1309 82 -75.1309 83 -75.1309 84 -75.1309 85 -75.0466 86 -75.0466 87 -38.7027 88 -38.7027 89 -39.0765 90 -39.0765 91 -38.0100 92 -38.0100 93 -38.9293 94 -38.9293 95 -38.2437 96 -38.2436 97 -38.2437 98 -38.2436 99 -38.5438 100 -38.5438 101 -38.5438 102 -38.5438 103 -38.2776 104 -38.2777 105 -38.2776 106 -38.2777 107 -38.5085 108 -38.5085 109 -38.5085 110 -38.5085 111 -38.9979 112 -38.9978 113 -38.9979 114 -38.9978 115 -38.6780 116 -38.6780 117 -38.6780 118 -38.6780 119 -38.6308 120 -38.6307 121 -38.6308 122 -38.6307 123 -38.4783 124 -38.4784 125 -38.4783 126 -38.4784 127 -38.5605 128 -38.5605 129 -38.7161 130 -38.7161 E-fermi : -0.2173 XC(G=0): -8.5491 alpha+bet : -7.7384 Fermi energy: -0.2172734382 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2154 2.00000 2 -28.2154 2.00000 3 -27.8825 2.00000 4 -27.8824 2.00000 5 -27.7739 2.00000 6 -27.7739 2.00000 7 -27.7680 2.00000 8 -27.7679 2.00000 9 -23.5529 2.00000 10 -23.5436 2.00000 11 -23.4875 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0.799E+02 0.135E+02 -.989E-07 -.881E+02 -.413E+00 -.424E-21 0.814E+01 0.285E-02 0.103E-06 -.855E-04 ----------------------------------------------------------------------------------------------- 0.463E-10 0.694E-10 -.355E-09 -.172E-12 -.525E-12 -.995E-13 0.356E-13 0.222E-15 -.355E-14 -.250E-11 -.131E-11 0.129E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45373 0.00000 3.88813 0.014787 -0.000000 -0.002107 5.53744 0.00000 5.48051 -0.014787 -0.000000 0.002107 2.92288 0.00000 8.84668 0.005743 -0.000000 0.004317 16.06830 0.00000 0.52196 -0.005743 -0.000000 -0.004317 23.02571 4.92006 7.80166 0.003893 -0.001057 0.006425 15.87604 4.92006 1.35960 -0.003893 -0.001057 -0.006425 5.92075 3.07292 1.46329 -0.003893 0.001057 -0.006425 13.07042 3.07292 7.90535 0.003893 0.001057 0.006425 9.49559 0.00000 4.68432 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.51794 3.99649 4.73617 -0.000000 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8.11317 0.010189 -0.003430 0.003402 5.48461 1.79208 8.21687 0.010189 0.003430 0.003402 13.50657 1.79208 1.15178 -0.010189 0.003430 -0.003402 20.45862 3.86934 8.58902 -0.002518 0.032947 -0.046121 18.44313 3.86934 0.57223 0.002518 0.032947 0.046121 8.48785 4.12364 0.67592 0.002518 -0.032947 0.046121 10.50333 4.12364 8.69272 -0.002518 -0.032947 -0.046121 20.94505 4.15403 3.82787 0.007441 -0.045030 -0.036934 17.95670 4.15403 5.33339 -0.007441 -0.045030 0.036934 8.00141 3.83895 5.43708 -0.007441 0.045030 0.036934 10.98976 3.83895 3.93156 0.007441 0.045030 -0.036934 20.76023 5.07637 6.06117 0.027241 0.010792 0.042206 18.14151 5.07637 3.10008 -0.027241 0.010792 -0.042206 8.18623 2.91661 3.20378 -0.027241 -0.010792 -0.042206 10.80495 2.91661 6.16487 0.027241 -0.010792 0.042206 20.90875 6.57131 4.12849 0.008354 0.033621 0.001541 17.99300 6.57131 5.03277 -0.008354 0.033621 -0.001541 8.03771 1.42167 5.13646 -0.008354 -0.033621 -0.001541 10.95347 1.42167 4.23218 0.008354 -0.033621 0.001541 20.39723 1.45772 8.87490 -0.003266 -0.053197 -0.006449 18.50452 1.45772 0.28636 0.003266 -0.053197 0.006449 8.54923 6.53526 0.39005 0.003266 0.053197 0.006449 10.44194 6.53526 8.97859 -0.003266 0.053197 -0.006449 21.30730 2.95363 1.25567 0.001430 -0.006709 0.035935 17.59445 2.95363 7.90558 -0.001430 -0.006709 -0.035935 7.63916 5.03935 8.00928 -0.001430 0.006709 -0.035935 11.35202 5.03935 1.35936 0.001430 0.006709 0.035935 22.83791 5.32801 4.83168 -0.065583 0.016612 0.015766 16.06383 5.32801 4.32958 0.065583 0.016612 -0.015766 6.10855 2.66497 4.43327 0.065583 -0.016612 -0.015766 12.88263 2.66497 4.93537 -0.065583 -0.016612 0.015766 3.40110 2.69122 0.10030 -0.039730 -0.008323 0.008675 15.59008 2.69122 9.26834 0.039730 -0.008323 -0.008675 25.54536 5.30176 9.16465 0.039730 0.008323 -0.008675 13.35638 5.30176 -0.00339 -0.039730 0.008323 0.008675 0.78358 0.00000 1.91153 -0.037835 -0.000000 -0.025956 18.20760 0.00000 7.45711 0.037835 -0.000000 0.025956 10.02381 0.00000 6.65093 -0.010288 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0.010934 16.21194 3.22706 6.65733 -0.013438 -0.009858 -0.010934 6.25666 4.76592 6.76103 -0.013438 0.009858 -0.010934 12.73452 4.76592 2.60762 0.013438 0.009858 0.010934 13.23281 0.00000 7.65659 0.005908 -0.000000 -0.001979 5.75836 0.00000 1.71205 -0.005908 -0.000000 0.001979 12.26256 0.00000 8.93322 0.009953 -0.000000 0.000671 6.72861 0.00000 0.43542 -0.009953 -0.000000 -0.000671 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7095138382 eV energy without entropy= -689.7095138382 energy(sigma->0) = -689.70951384 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.9144267E-03 (-0.1553542E+00) number of electron 559.9999951 magnetization augmentation part 35.1019740 magnetization free energy = -0.677318775323E+03 energy without entropy= -0.677318775323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3321018E-02 (-0.5210993E-02) number of electron 559.9999951 magnetization augmentation part 35.0916400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 1.1424 free energy = -0.677322096340E+03 energy without entropy= -0.677322096340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1044582E-02 (-0.2219573E-03) number of electron 559.9999951 magnetization augmentation part 35.0859105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5308 1.1011 1.9606 free energy = -0.677321051759E+03 energy without entropy= -0.677321051759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2702218E-03 (-0.8887220E-04) number of electron 559.9999951 magnetization augmentation part 35.0870202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5192 2.5055 1.0260 1.0260 free energy = -0.677320781537E+03 energy without entropy= -0.677320781537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4969894E-05 (-0.1926164E-04) number of electron 559.9999951 magnetization augmentation part 35.0870202 magnetization free energy = -0.677320776567E+03 energy without entropy= -0.677320776567E+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 -35.5020 2 -35.5020 3 -35.1519 4 -35.1519 5 -35.0506 6 -35.0506 7 -35.0506 8 -35.0506 9 -39.0769 10 -39.1522 11 -39.0512 12 -39.0512 13 -39.0254 14 -39.0254 15 -39.0254 16 -39.0254 17 -95.1198 18 -95.1198 19 -95.1198 20 -95.1198 21 -94.8560 22 -94.8560 23 -94.8560 24 -94.8560 25 -93.8756 26 -93.8756 27 -93.3523 28 -93.3523 29 -93.2218 30 -93.2218 31 -93.2218 32 -93.2218 33 -74.4068 34 -74.4068 35 -74.4068 36 -74.4068 37 -74.6044 38 -74.6044 39 -74.6044 40 -74.6044 41 -74.6026 42 -74.6026 43 -74.6026 44 -74.6026 45 -74.7754 46 -74.7754 47 -74.7754 48 -74.7754 49 -74.5869 50 -74.5869 51 -74.5869 52 -74.5869 53 -74.5003 54 -74.5003 55 -74.5003 56 -74.5003 57 -74.7257 58 -74.7257 59 -74.7257 60 -74.7257 61 -74.2125 62 -74.2125 63 -74.2125 64 -74.2125 65 -75.1671 66 -75.1671 67 -74.8330 68 -74.8330 69 -75.0958 70 -75.0958 71 -75.0958 72 -75.0958 73 -74.8586 74 -74.8586 75 -74.8586 76 -74.8586 77 -75.2465 78 -75.2465 79 -75.2465 80 -75.2465 81 -75.1442 82 -75.1442 83 -75.1442 84 -75.1442 85 -75.0489 86 -75.0489 87 -38.6681 88 -38.6681 89 -39.0337 90 -39.0337 91 -37.9905 92 -37.9905 93 -38.9156 94 -38.9156 95 -38.2629 96 -38.2628 97 -38.2629 98 -38.2628 99 -38.5588 100 -38.5588 101 -38.5588 102 -38.5588 103 -38.2685 104 -38.2686 105 -38.2685 106 -38.2686 107 -38.5001 108 -38.5001 109 -38.5001 110 -38.5001 111 -39.0460 112 -39.0460 113 -39.0460 114 -39.0460 115 -38.6765 116 -38.6765 117 -38.6765 118 -38.6765 119 -38.6334 120 -38.6334 121 -38.6334 122 -38.6334 123 -38.5069 124 -38.5070 125 -38.5069 126 -38.5070 127 -38.5654 128 -38.5654 129 -38.7068 130 -38.7068 E-fermi : -0.2202 XC(G=0): -8.5479 alpha+bet : -7.7355 Fermi energy: -0.2202176184 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.888E-14 -.577E-11 0.144E-10 -.117E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45036 -0.00000 3.88684 0.007112 -0.000000 -0.003809 5.53449 -0.00000 5.48089 -0.007112 0.000000 0.003809 2.92111 0.00000 8.84821 0.002468 -0.000000 0.001814 16.06374 -0.00000 0.51953 -0.002468 0.000000 -0.001814 23.01874 4.92218 7.80017 -0.000406 0.001602 0.006420 15.87150 4.92218 1.35725 0.000406 0.001602 -0.006420 5.91880 3.07433 1.46241 0.000406 -0.001602 -0.006420 13.06605 3.07433 7.90532 -0.000406 -0.001602 0.006420 9.49242 -0.00000 4.68387 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.51608 3.99826 4.73645 -0.000000 0.000000 0.000000 14.46877 3.99826 4.63129 -0.000000 0.000000 0.000000 19.71091 4.01414 2.15698 0.002251 -0.009084 0.001028 19.17933 4.01414 7.00044 -0.002251 -0.009084 -0.001028 9.22664 3.98237 7.10559 -0.002251 0.009084 -0.001028 9.75821 3.98237 2.26214 0.002251 0.009084 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-0.049616 0.083530 -0.061598 10.49920 4.12388 8.69068 0.049616 0.083530 0.061598 20.93937 4.15369 3.82380 0.036152 0.052344 0.059825 17.95087 4.15369 5.33362 -0.036152 0.052344 -0.059825 7.99817 3.84282 5.43877 -0.036152 -0.052344 -0.059825 10.98668 3.84282 3.92896 0.036152 -0.052344 0.059825 20.75524 5.07914 6.06139 0.032865 -0.002958 -0.035022 18.13500 5.07914 3.09603 -0.032865 -0.002958 0.035022 8.18231 2.91737 3.20118 -0.032865 0.002958 0.035022 10.80254 2.91737 6.16655 0.032865 0.002958 -0.035022 20.90309 6.57584 4.12634 0.029202 -0.085791 0.034715 17.98716 6.57584 5.03108 -0.029202 -0.085791 -0.034715 8.03446 1.42068 5.13623 -0.029202 0.085791 -0.034715 10.95039 1.42068 4.23150 0.029202 0.085791 0.034715 20.39045 1.45580 8.87338 0.047097 0.079496 0.031776 18.49979 1.45580 0.28404 -0.047097 0.079496 -0.031776 8.54710 6.54071 0.38920 -0.047097 -0.079496 -0.031776 10.43775 6.54071 8.97853 0.047097 -0.079496 0.031776 21.30161 2.95461 1.25456 0.032872 -0.010020 -0.060673 17.58863 2.95461 7.90286 -0.032872 -0.010020 0.060673 7.63593 5.04190 8.00801 -0.032872 0.010020 0.060673 11.34892 5.04190 1.35972 0.032872 0.010020 -0.060673 22.82807 5.33116 4.83008 0.132463 -0.009516 0.017212 16.06217 5.33116 4.32734 -0.132463 -0.009516 -0.017212 6.10947 2.66535 4.43250 -0.132463 0.009516 -0.017212 12.87538 2.66535 4.93524 0.132463 0.009516 0.017212 3.39828 2.69201 0.10025 0.124971 -0.004761 0.011510 15.58657 2.69201 9.26749 -0.124971 -0.004761 -0.011510 25.53927 5.30450 9.16233 -0.124971 0.004761 -0.011510 13.35097 5.30450 -0.00491 0.124971 0.004761 0.011510 0.78127 0.00000 1.91054 0.019772 0.000000 0.173538 18.20358 -0.00000 7.45719 -0.019772 -0.000000 -0.173538 10.01973 -0.00000 6.65019 0.020020 0.000000 0.027005 8.96512 -0.00000 2.71754 -0.020020 -0.000000 -0.027005 3.64153 2.70940 6.09412 -0.011687 0.034674 -0.009223 15.34332 2.70940 3.27362 0.011687 0.034674 0.009223 25.29601 5.28711 3.16846 0.011687 -0.034674 0.009223 13.59423 5.28711 5.98896 -0.011687 -0.034674 -0.009223 20.44714 5.83235 1.47697 -0.003649 -0.016196 -0.003330 18.44310 5.83235 7.68045 0.003649 -0.016196 0.003330 8.49041 2.16416 7.78561 0.003649 0.016196 0.003330 10.49444 2.16416 1.58212 -0.003649 0.016196 -0.003330 19.82740 2.17951 6.24987 -0.083839 0.024630 0.106690 19.06284 2.17951 2.90755 0.083839 0.024630 -0.106690 9.11014 5.81700 3.01271 0.083839 -0.024630 -0.106690 9.87471 5.81700 6.35503 -0.083839 -0.024630 0.106690 3.61681 3.00610 3.17971 0.078392 -0.049971 0.043724 15.36804 3.00610 6.18803 -0.078392 -0.049971 -0.043724 25.32074 4.99042 6.08287 -0.078392 0.049971 -0.043724 13.56950 4.99042 3.07455 0.078392 0.049971 0.043724 12.28122 -0.00000 7.95160 0.003531 0.000000 0.037253 6.70363 -0.00000 1.41613 -0.003531 -0.000000 -0.037253 1.75385 0.00000 2.07209 -0.093587 0.000000 -0.000575 17.23100 -0.00000 7.29564 0.093587 -0.000000 0.000575 0.36294 0.00000 2.79018 0.033177 -0.000000 -0.101785 18.62191 -0.00000 6.57755 -0.033177 0.000000 0.101785 10.93425 -0.00000 7.05487 -0.022344 -0.000000 -0.023302 8.05060 -0.00000 2.31286 0.022344 0.000000 0.023302 9.42445 -0.00000 7.41869 0.003612 -0.000000 -0.022512 9.56040 -0.00000 1.94904 -0.003612 0.000000 0.022512 4.24862 2.40881 6.83633 0.017737 0.001076 0.027319 14.73623 2.40881 2.53141 -0.017737 0.001076 -0.027319 24.68892 5.58770 2.42625 -0.017737 -0.001076 -0.027319 14.20132 5.58770 6.73117 0.017737 -0.001076 0.027319 3.10441 1.91120 5.85144 -0.000931 -0.002467 0.010309 15.88044 1.91120 3.51630 0.000931 -0.002467 -0.010309 25.83314 6.08531 3.41114 0.000931 0.002467 -0.010309 13.05710 6.08531 5.74628 -0.000931 0.002467 0.010309 21.33271 5.77850 1.04085 -0.013098 0.000824 0.008788 17.55753 5.77850 8.11657 0.013098 0.000824 -0.008788 7.60483 2.21801 8.22173 0.013098 -0.000824 -0.008788 11.38002 2.21801 1.14601 -0.013098 -0.000824 0.008788 20.64222 6.27566 2.33784 0.003410 0.004269 0.030784 18.24802 6.27566 6.81958 -0.003410 0.004269 -0.030784 8.29532 1.72086 6.92474 -0.003410 -0.004269 -0.030784 10.68953 1.72086 2.44299 0.003410 -0.004269 0.030784 20.49151 2.08272 5.54655 0.088611 0.006214 -0.094517 18.39873 2.08272 3.61087 -0.088611 0.006214 0.094517 8.44603 5.91380 3.71602 -0.088611 -0.006214 0.094517 10.53882 5.91380 5.65171 0.088611 -0.006214 -0.094517 20.17586 1.70190 7.04240 -0.007169 -0.013913 -0.024839 18.71438 1.70190 2.11502 0.007169 -0.013913 0.024839 8.76168 6.29462 2.22018 0.007169 0.013913 0.024839 10.22317 6.29462 7.14756 -0.007169 0.013913 -0.024839 3.68900 2.02257 3.09470 -0.002530 0.022000 0.001979 15.29585 2.02257 6.27303 0.002530 0.022000 -0.001979 25.24855 5.97394 6.16787 0.002530 -0.022000 -0.001979 13.64169 5.97394 2.98955 -0.002530 -0.022000 0.001979 22.68415 3.22801 2.50166 -0.066196 0.007413 -0.032048 16.20609 3.22801 6.65576 0.066196 0.007413 0.032048 6.25339 4.76850 6.76092 0.066196 -0.007413 0.032048 12.73146 4.76850 2.60681 -0.066196 -0.007413 -0.032048 13.22853 -0.00000 7.65609 0.005329 -0.000000 -0.005499 5.75632 -0.00000 1.71165 -0.005329 0.000000 0.005499 12.25854 -0.00000 8.93324 0.006179 -0.000000 -0.045535 6.72631 -0.00000 0.43450 -0.006179 0.000000 0.045535 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7068417943 eV energy without entropy= -689.7068417943 energy(sigma->0) = -689.70684179 d Force =-0.2720517E-02[-0.124E-01, 0.699E-02] d Energy =-0.2672044E-02-0.485E-04 d Force = 0.7005503E+01[ 0.693E+01, 0.709E+01] d Ewald = 0.3211820E+01 0.379E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.002672 1 .order 0.002793 -0.007920 0.013506 (g-gl).g = 0.792E-02 g.g = 0.792E-02 gl.gl = 0.000E+00 g(Force) = 0.699E-02 g(Stress)= 0.928E-03 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.36964 (harmonic = 0.36964) maximal distance =0.00116952 next E = -689.710978 (d E = -0.00146) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.1010135E-03 (-0.6145598E-01) number of electron 559.9999954 magnetization augmentation part 35.0843636 magnetization free energy = -0.677320680523E+03 energy without entropy= -0.677320680523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1259167E-02 (-0.2053344E-02) number of electron 559.9999954 magnetization augmentation part 35.0913781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1485 1.1485 free energy = -0.677321939690E+03 energy without entropy= -0.677321939690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4271011E-03 (-0.9781678E-04) number of electron 559.9999954 magnetization augmentation part 35.0950142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 1.1066 1.8405 free energy = -0.677321512589E+03 energy without entropy= -0.677321512589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.1055996E-03 (-0.3278371E-04) number of electron 559.9999954 magnetization augmentation part 35.0942299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 2.4112 1.0119 1.0119 free energy = -0.677321406990E+03 energy without entropy= -0.677321406990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.9193973E-06 (-0.8200918E-05) number of electron 559.9999954 magnetization augmentation part 35.0942299 magnetization free energy = -0.677321407909E+03 energy without entropy= -0.677321407909E+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 -35.5012 2 -35.5012 3 -35.1497 4 -35.1497 5 -35.0460 6 -35.0460 7 -35.0460 8 -35.0460 9 -39.0891 10 -39.1663 11 -39.0345 12 -39.0344 13 -39.0295 14 -39.0295 15 -39.0295 16 -39.0295 17 -95.1193 18 -95.1193 19 -95.1193 20 -95.1193 21 -94.8508 22 -94.8508 23 -94.8508 24 -94.8508 25 -93.8693 26 -93.8693 27 -93.3533 28 -93.3533 29 -93.2201 30 -93.2201 31 -93.2201 32 -93.2201 33 -74.4115 34 -74.4115 35 -74.4115 36 -74.4115 37 -74.6075 38 -74.6075 39 -74.6075 40 -74.6075 41 -74.6064 42 -74.6064 43 -74.6064 44 -74.6064 45 -74.7910 46 -74.7910 47 -74.7910 48 -74.7910 49 -74.5989 50 -74.5989 51 -74.5989 52 -74.5989 53 -74.5015 54 -74.5015 55 -74.5015 56 -74.5015 57 -74.7050 58 -74.7050 59 -74.7050 60 -74.7050 61 -74.1868 62 -74.1868 63 -74.1868 64 -74.1868 65 -75.1742 66 -75.1742 67 -74.8414 68 -74.8414 69 -75.0876 70 -75.0876 71 -75.0876 72 -75.0876 73 -74.8644 74 -74.8644 75 -74.8644 76 -74.8644 77 -75.2448 78 -75.2448 79 -75.2448 80 -75.2448 81 -75.1359 82 -75.1359 83 -75.1359 84 -75.1359 85 -75.0464 86 -75.0464 87 -38.6902 88 -38.6902 89 -39.0617 90 -39.0617 91 -38.0022 92 -38.0022 93 -38.9233 94 -38.9233 95 -38.2522 96 -38.2522 97 -38.2522 98 -38.2522 99 -38.5518 100 -38.5518 101 -38.5518 102 -38.5518 103 -38.2725 104 -38.2726 105 -38.2725 106 -38.2726 107 -38.5040 108 -38.5040 109 -38.5040 110 -38.5040 111 -39.0178 112 -39.0178 113 -39.0178 114 -39.0178 115 -38.6784 116 -38.6784 117 -38.6784 118 -38.6784 119 -38.6326 120 -38.6326 121 -38.6326 122 -38.6326 123 -38.4897 124 -38.4898 125 -38.4897 126 -38.4898 127 -38.5627 128 -38.5627 129 -38.7121 130 -38.7121 E-fermi : -0.2193 XC(G=0): -8.5487 alpha+bet : -7.7373 Fermi energy: -0.2192534262 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2185 2.00000 2 -28.2185 2.00000 3 -27.8835 2.00000 4 -27.8834 2.00000 5 -27.7752 2.00000 6 -27.7752 2.00000 7 -27.7694 2.00000 8 -27.7693 2.00000 9 -23.5483 2.00000 10 -23.5391 2.00000 11 -23.4834 2.00000 12 -23.4802 2.00000 13 -23.2581 2.00000 14 -23.2526 2.00000 15 -23.1978 2.00000 16 -23.1934 2.00000 17 -20.0331 2.00000 18 -20.0107 2.00000 19 -19.9581 2.00000 20 -19.9443 2.00000 21 -19.9183 2.00000 22 -19.8961 2.00000 23 -19.8936 2.00000 24 -19.8885 2.00000 25 -19.8118 2.00000 26 -19.8115 2.00000 27 -19.8048 2.00000 28 -19.7875 2.00000 29 -19.6997 2.00000 30 -19.6963 2.00000 31 -19.6793 2.00000 32 -19.6745 2.00000 33 -19.6686 2.00000 34 -19.6503 2.00000 35 -19.6482 2.00000 36 -19.6424 2.00000 37 -19.4012 2.00000 38 -19.3605 2.00000 39 -19.3471 2.00000 40 -19.3432 2.00000 41 -19.3111 2.00000 42 -19.3097 2.00000 43 -19.2961 2.00000 44 -19.2927 2.00000 45 -19.2709 2.00000 46 -19.2689 2.00000 47 -19.2159 2.00000 48 -19.2107 2.00000 49 -19.1943 2.00000 50 -19.1474 2.00000 51 -19.0990 2.00000 52 -19.0778 2.00000 53 -19.0725 2.00000 54 -19.0673 2.00000 55 -19.0128 2.00000 56 -19.0115 2.00000 57 -19.0100 2.00000 58 -19.0010 2.00000 59 -18.9734 2.00000 60 -18.9486 2.00000 61 -18.9142 2.00000 62 -18.8855 2.00000 63 -13.5228 2.00000 64 -13.5214 2.00000 65 -12.9789 2.00000 66 -12.9727 2.00000 67 -12.9297 2.00000 68 -12.9265 2.00000 69 -12.8372 2.00000 70 -12.8339 2.00000 71 -11.7242 2.00000 72 -11.7241 2.00000 73 -11.7188 2.00000 74 -11.7171 2.00000 75 -11.6923 2.00000 76 -11.6922 2.00000 77 -11.4167 2.00000 78 -11.4137 2.00000 79 -11.3871 2.00000 80 -11.3834 2.00000 81 -11.3755 2.00000 82 -11.3755 2.00000 83 -11.3491 2.00000 84 -11.3420 2.00000 85 -11.3211 2.00000 86 -11.3161 2.00000 87 -11.2910 2.00000 88 -11.2873 2.00000 89 -11.2653 2.00000 90 -11.2611 2.00000 91 -11.2609 2.00000 92 -11.2594 2.00000 93 -11.2487 2.00000 94 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-6.2284 2.00000 145 -6.0846 2.00000 146 -6.0834 2.00000 147 -5.8948 2.00000 148 -5.8574 2.00000 149 -5.4933 2.00000 150 -5.4579 2.00000 151 -5.3099 2.00000 152 -5.2879 2.00000 153 -5.0903 2.00000 154 -5.0498 2.00000 155 -5.0314 2.00000 156 -4.9735 2.00000 157 -4.9684 2.00000 158 -4.8126 2.00000 159 -4.6836 2.00000 160 -4.6726 2.00000 161 -4.6680 2.00000 162 -4.5801 2.00000 163 -4.5332 2.00000 164 -4.4938 2.00000 165 -4.4743 2.00000 166 -4.4470 2.00000 167 -4.2908 2.00000 168 -4.2754 2.00000 169 -3.9272 2.00000 170 -3.8494 2.00000 171 -3.8191 2.00000 172 -3.7767 2.00000 173 -3.7537 2.00000 174 -3.7322 2.00000 175 -3.6450 2.00000 176 -3.6141 2.00000 177 -3.5960 2.00000 178 -3.5756 2.00000 179 -3.5384 2.00000 180 -3.4838 2.00000 181 -3.3970 2.00000 182 -3.3966 2.00000 183 -3.3936 2.00000 184 -3.3726 2.00000 185 -3.3299 2.00000 186 -3.3150 2.00000 187 -3.2880 2.00000 188 -3.2533 2.00000 189 -3.2524 2.00000 190 -3.2298 2.00000 191 -3.1696 2.00000 192 -3.1249 2.00000 193 -3.0997 2.00000 194 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6.09297 -0.008493 0.014652 0.012385 15.34596 2.70851 3.27534 0.008493 0.014652 -0.012385 25.30029 5.28578 3.17110 0.008493 -0.014652 -0.012385 13.59720 5.28578 5.98873 -0.008493 -0.014652 0.012385 20.45055 5.83066 1.47797 0.000257 -0.004937 0.013097 18.44694 5.83066 7.68187 -0.000257 -0.004937 -0.013097 8.49261 2.16363 7.78610 -0.000257 0.004937 -0.013097 10.49622 2.16363 1.58220 0.000257 0.004937 0.013097 19.83033 2.17850 6.25160 -0.011061 0.018089 0.023584 19.06717 2.17850 2.90823 0.011061 0.018089 -0.023584 9.11284 5.81578 3.01247 0.011061 -0.018089 -0.023584 9.87600 5.81578 6.35584 -0.011061 -0.018089 0.023584 3.61826 3.00538 3.17987 0.017195 -0.020776 0.011031 15.37057 3.00538 6.18843 -0.017195 -0.020776 -0.011031 25.32490 4.98891 6.08420 -0.017195 0.020776 -0.011031 13.57259 4.98891 3.07564 0.017195 0.020776 0.011031 12.28400 -0.00000 7.95228 0.002583 -0.000000 0.002216 6.70484 -0.00000 1.41603 -0.002583 0.000000 -0.002216 1.75381 0.00000 2.07112 -0.024023 0.000000 0.017518 17.23502 -0.00000 7.29719 0.024023 -0.000000 -0.017518 0.36416 0.00000 2.78827 -0.006417 0.000000 -0.005205 18.62468 -0.00000 6.58003 0.006417 -0.000000 0.005205 10.93608 -0.00000 7.05524 0.004217 -0.000000 -0.013915 8.05276 -0.00000 2.31306 -0.004217 0.000000 0.013915 9.42699 -0.00000 7.41880 -0.005176 -0.000000 -0.011849 9.56184 -0.00000 1.94951 0.005176 0.000000 0.011849 4.25007 2.40784 6.83587 0.004370 0.006504 0.010873 14.73876 2.40784 2.53244 -0.004370 0.006504 -0.010873 24.69309 5.58645 2.42820 -0.004370 -0.006504 -0.010873 14.20440 5.58645 6.73163 0.004370 -0.006504 0.010873 3.10512 1.91035 5.85053 0.006898 0.006516 0.013704 15.88372 1.91035 3.51778 -0.006898 0.006516 -0.013704 25.83805 6.08394 3.41354 -0.006898 -0.006516 -0.013704 13.05945 6.08394 5.74629 0.006898 -0.006516 0.013704 21.33648 5.77698 1.04273 -0.007942 -0.001809 0.001871 17.56102 5.77698 8.11710 0.007942 -0.001809 -0.001871 7.60669 2.21730 8.22134 0.007942 0.001809 -0.001871 11.38215 2.21730 1.14697 -0.007942 0.001809 0.001871 20.64603 6.27403 2.33904 -0.002516 -0.000969 0.019634 18.25147 6.27403 6.82080 0.002516 -0.000969 -0.019634 8.29714 1.72025 6.92504 0.002516 0.000969 -0.019634 10.69170 1.72025 2.44327 -0.002516 0.000969 0.019634 20.49623 2.08146 5.54692 0.015859 0.017046 -0.017729 18.40127 2.08146 3.61292 -0.015859 0.017046 0.017729 8.44694 5.91283 3.71715 -0.015859 -0.017046 0.017729 10.54190 5.91283 5.65115 0.015859 -0.017046 -0.017729 20.18003 1.70199 7.04413 -0.006216 -0.017067 -0.023054 18.71746 1.70199 2.11571 0.006216 -0.017067 0.023054 8.76313 6.29229 2.21994 0.006216 0.017067 0.023054 10.22570 6.29229 7.14836 -0.006216 0.017067 -0.023054 3.68975 2.02230 3.09461 0.002209 0.002209 0.001295 15.29909 2.02230 6.27370 -0.002209 0.002209 -0.001295 25.25342 5.97198 6.16946 -0.002209 -0.002209 -0.001295 13.64407 5.97198 2.99038 0.002209 -0.002209 0.001295 22.68772 3.22741 2.50308 -0.016186 -0.003486 -0.005599 16.20978 3.22741 6.65675 0.016186 -0.003486 0.005599 6.25545 4.76688 6.76099 0.016186 0.003486 0.005599 12.73339 4.76688 2.60732 -0.016186 0.003486 -0.005599 13.23123 -0.00000 7.65641 0.005209 -0.000000 -0.002858 5.75761 -0.00000 1.71190 -0.005209 0.000000 0.002858 12.26108 -0.00000 8.93323 0.008589 -0.000000 -0.015863 6.72776 -0.00000 0.43508 -0.008589 0.000000 0.015863 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7110102168 eV energy without entropy= -689.7110102168 energy(sigma->0) = -689.71101022 d Force = 0.3937850E-02[ 0.381E-04, 0.784E-02] d Energy = 0.4168422E-02-0.231E-03 d Force =-0.4391037E+01[-0.442E+01,-0.436E+01] d Ewald =-0.2002061E+01-0.239E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.5365577E-02 (-0.7270346E-01) number of electron 559.9999950 magnetization augmentation part 35.0956577 magnetization free energy = -0.677326772567E+03 energy without entropy= -0.677326772567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.1684928E-03 (-0.1538275E-02) number of electron 559.9999950 magnetization augmentation part 35.0884102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0409 1.0409 free energy = -0.677326941059E+03 energy without entropy= -0.677326941059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2579251E-03 (-0.1279104E-03) number of electron 559.9999950 magnetization augmentation part 35.0854227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2964 1.0131 1.5796 free energy = -0.677326683134E+03 energy without entropy= -0.677326683134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1059053E-03 (-0.3724650E-04) number of electron 559.9999950 magnetization augmentation part 35.0860423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 2.2185 0.9492 0.9492 free energy = -0.677326577229E+03 energy without entropy= -0.677326577229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2753292E-04 (-0.4159285E-05) number of electron 559.9999950 magnetization augmentation part 35.0860423 magnetization free energy = -0.677326549696E+03 energy without entropy= -0.677326549696E+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 -35.4974 2 -35.4974 3 -35.1453 4 -35.1453 5 -35.0399 6 -35.0399 7 -35.0399 8 -35.0399 9 -39.0958 10 -39.1711 11 -39.0326 12 -39.0326 13 -39.0376 14 -39.0376 15 -39.0376 16 -39.0376 17 -95.1225 18 -95.1225 19 -95.1225 20 -95.1225 21 -94.8587 22 -94.8587 23 -94.8587 24 -94.8587 25 -93.8652 26 -93.8652 27 -93.3544 28 -93.3544 29 -93.2167 30 -93.2167 31 -93.2167 32 -93.2167 33 -74.4310 34 -74.4310 35 -74.4310 36 -74.4310 37 -74.6254 38 -74.6254 39 -74.6254 40 -74.6254 41 -74.6148 42 -74.6148 43 -74.6148 44 -74.6148 45 -74.7990 46 -74.7990 47 -74.7990 48 -74.7990 49 -74.6064 50 -74.6064 51 -74.6064 52 -74.6064 53 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alpha+bet : -7.7353 Fermi energy: -0.2233533947 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2149 2.00000 2 -28.2149 2.00000 3 -27.8794 2.00000 4 -27.8793 2.00000 5 -27.7695 2.00000 6 -27.7695 2.00000 7 -27.7636 2.00000 8 -27.7635 2.00000 9 -23.5475 2.00000 10 -23.5382 2.00000 11 -23.4821 2.00000 12 -23.4788 2.00000 13 -23.2530 2.00000 14 -23.2475 2.00000 15 -23.1921 2.00000 16 -23.1877 2.00000 17 -20.0430 2.00000 18 -20.0210 2.00000 19 -19.9708 2.00000 20 -19.9559 2.00000 21 -19.9166 2.00000 22 -19.8944 2.00000 23 -19.8925 2.00000 24 -19.8890 2.00000 25 -19.8109 2.00000 26 -19.8092 2.00000 27 -19.8091 2.00000 28 -19.7928 2.00000 29 -19.6995 2.00000 30 -19.6958 2.00000 31 -19.6803 2.00000 32 -19.6766 2.00000 33 -19.6682 2.00000 34 -19.6496 2.00000 35 -19.6481 2.00000 36 -19.6417 2.00000 37 -19.4055 2.00000 38 -19.3568 2.00000 39 -19.3485 2.00000 40 -19.3424 2.00000 41 -19.3165 2.00000 42 -19.3165 2.00000 43 -19.3002 2.00000 44 -19.2930 2.00000 45 -19.2833 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0.010630 20.64309 6.27580 2.33631 0.003034 -0.002703 0.012898 18.24841 6.27580 6.81657 -0.003034 -0.002703 -0.012898 8.29514 1.72091 6.92274 -0.003034 0.002703 -0.012898 10.68982 1.72091 2.44248 0.003034 0.002703 0.012898 20.49297 2.08332 5.54317 0.001606 0.018993 -0.002907 18.39853 2.08332 3.60970 -0.001606 0.018993 0.002907 8.44526 5.91339 3.71588 -0.001606 -0.018993 0.002907 10.53970 5.91339 5.64934 0.001606 -0.018993 -0.002907 20.17606 1.70135 7.03911 0.004012 -0.028988 0.002095 18.71543 1.70135 2.11376 -0.004012 -0.028988 -0.002095 8.76216 6.29536 2.21993 -0.004012 0.028988 -0.002095 10.22279 6.29536 7.14529 0.004012 0.028988 0.002095 3.68895 2.02278 3.09418 0.003987 -0.017551 -0.001138 15.29601 2.02278 6.27104 -0.003987 -0.017551 0.001138 25.24928 5.97393 6.16487 -0.003987 0.017551 0.001138 13.64221 5.97393 2.98801 0.003987 0.017551 -0.001138 22.68440 3.22801 2.49886 0.011239 -0.012638 0.005685 16.20710 3.22801 6.65402 -0.011239 -0.012638 -0.005685 6.25383 4.76870 6.76019 -0.011239 0.012638 -0.005685 12.73113 4.76870 2.60503 0.011239 0.012638 0.005685 13.22867 -0.00000 7.65416 -0.002698 -0.000000 -0.003082 5.75629 -0.00000 1.71106 0.002698 0.000000 0.003082 12.25860 -0.00000 8.93077 0.005455 -0.000000 -0.003440 6.72636 -0.00000 0.43445 -0.005455 0.000000 0.003440 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7120465933 eV energy without entropy= -689.7120465933 energy(sigma->0) = -689.71204659 d Force = 0.9617522E-03[-0.184E-02, 0.377E-02] d Energy = 0.1036377E-02-0.746E-04 d Force = 0.2954329E+01[ 0.296E+01, 0.295E+01] d Ewald = 0.4175179E+00 0.254E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001036 1 .order -0.001090 -0.003990 0.001809 (g-gl).g = 0.434E-02 g.g = 0.449E-02 gl.gl = 0.792E-02 g(Force) = 0.434E-02 g(Stress)= 0.143E-03 ortho = 0.144E-03 gamma = 0.54831 trial = 0.87393 opt step = 0.60128 (harmonic = 0.60128) maximal distance =0.00166246 next E = -689.712383 (d E = -0.00137) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.9847984E-03 (-0.7089558E-02) number of electron 559.9999951 magnetization augmentation part 35.0862024 magnetization free energy = -0.677325592431E+03 energy without entropy= -0.677325592431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2529145E-05 (-0.1478236E-03) number of electron 559.9999951 magnetization augmentation part 35.0888600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0652 1.0652 free energy = -0.677325589901E+03 energy without entropy= -0.677325589901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.2333077E-04 (-0.1448651E-04) number of electron 559.9999951 magnetization augmentation part 35.0888600 magnetization free energy = -0.677325566571E+03 energy without entropy= -0.677325566571E+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 -35.4967 2 -35.4967 3 -35.1447 4 -35.1447 5 -35.0390 6 -35.0390 7 -35.0390 8 -35.0390 9 -39.0952 10 -39.1711 11 -39.0310 12 -39.0310 13 -39.0371 14 -39.0371 15 -39.0371 16 -39.0371 17 -95.1221 18 -95.1221 19 -95.1221 20 -95.1221 21 -94.8566 22 -94.8566 23 -94.8566 24 -94.8566 25 -93.8647 26 -93.8647 27 -93.3541 28 -93.3541 29 -93.2166 30 -93.2166 31 -93.2166 32 -93.2166 33 -74.4253 34 -74.4253 35 -74.4253 36 -74.4253 37 -74.6199 38 -74.6199 39 -74.6199 40 -74.6199 41 -74.6125 42 -74.6125 43 -74.6125 44 -74.6125 45 -74.7969 46 -74.7969 47 -74.7969 48 -74.7969 49 -74.6046 50 -74.6046 51 -74.6046 52 -74.6046 53 -74.5110 54 -74.5110 55 -74.5110 56 -74.5110 57 -74.6919 58 -74.6919 59 -74.6919 60 -74.6919 61 -74.1753 62 -74.1753 63 -74.1753 64 -74.1753 65 -75.1788 66 -75.1788 67 -74.8442 68 -74.8442 69 -75.0848 70 -75.0848 71 -75.0848 72 -75.0848 73 -74.8673 74 -74.8673 75 -74.8673 76 -74.8673 77 -75.2563 78 -75.2562 79 -75.2563 80 -75.2562 81 -75.1331 82 -75.1331 83 -75.1331 84 -75.1331 85 -75.0447 86 -75.0447 87 -38.6867 88 -38.6867 89 -39.0721 90 -39.0721 91 -38.0007 92 -38.0007 93 -38.9271 94 -38.9271 95 -38.2488 96 -38.2487 97 -38.2488 98 -38.2487 99 -38.5518 100 -38.5518 101 -38.5518 102 -38.5518 103 -38.2743 104 -38.2744 105 -38.2743 106 -38.2744 107 -38.5067 108 -38.5067 109 -38.5067 110 -38.5067 111 -39.0246 112 -39.0246 113 -39.0246 114 -39.0246 115 -38.6948 116 -38.6947 117 -38.6948 118 -38.6947 119 -38.6325 120 -38.6325 121 -38.6325 122 -38.6325 123 -38.4826 124 -38.4827 125 -38.4826 126 -38.4827 127 -38.5575 128 -38.5575 129 -38.7125 130 -38.7125 E-fermi : -0.2226 XC(G=0): -8.5480 alpha+bet : -7.7359 Fermi energy: -0.2226246259 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2142 2.00000 2 -28.2142 2.00000 3 -27.8787 2.00000 4 -27.8787 2.00000 5 -27.7684 2.00000 6 -27.7684 2.00000 7 -27.7625 2.00000 8 -27.7624 2.00000 9 -23.5485 2.00000 10 -23.5392 2.00000 11 -23.4832 2.00000 12 -23.4799 2.00000 13 -23.2553 2.00000 14 -23.2498 2.00000 15 -23.1945 2.00000 16 -23.1902 2.00000 17 -20.0424 2.00000 18 -20.0202 2.00000 19 -19.9697 2.00000 20 -19.9547 2.00000 21 -19.9167 2.00000 22 -19.8940 2.00000 23 -19.8923 2.00000 24 -19.8891 2.00000 25 -19.8109 2.00000 26 -19.8088 2.00000 27 -19.8087 2.00000 28 -19.7929 2.00000 29 -19.6985 2.00000 30 -19.6947 2.00000 31 -19.6803 2.00000 32 -19.6770 2.00000 33 -19.6686 2.00000 34 -19.6493 2.00000 35 -19.6487 2.00000 36 -19.6409 2.00000 37 -19.4048 2.00000 38 -19.3582 2.00000 39 -19.3485 2.00000 40 -19.3430 2.00000 41 -19.3141 2.00000 42 -19.3139 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2.00000 143 -6.2392 2.00000 144 -6.2324 2.00000 145 -6.0869 2.00000 146 -6.0857 2.00000 147 -5.8933 2.00000 148 -5.8559 2.00000 149 -5.4917 2.00000 150 -5.4546 2.00000 151 -5.3106 2.00000 152 -5.2896 2.00000 153 -5.0869 2.00000 154 -5.0540 2.00000 155 -5.0303 2.00000 156 -4.9719 2.00000 157 -4.9699 2.00000 158 -4.8104 2.00000 159 -4.6946 2.00000 160 -4.6780 2.00000 161 -4.6750 2.00000 162 -4.5794 2.00000 163 -4.5448 2.00000 164 -4.5015 2.00000 165 -4.4750 2.00000 166 -4.4455 2.00000 167 -4.2916 2.00000 168 -4.2761 2.00000 169 -3.9281 2.00000 170 -3.8529 2.00000 171 -3.8253 2.00000 172 -3.7810 2.00000 173 -3.7542 2.00000 174 -3.7312 2.00000 175 -3.6478 2.00000 176 -3.6188 2.00000 177 -3.5974 2.00000 178 -3.5789 2.00000 179 -3.5392 2.00000 180 -3.4861 2.00000 181 -3.3985 2.00000 182 -3.3969 2.00000 183 -3.3925 2.00000 184 -3.3718 2.00000 185 -3.3286 2.00000 186 -3.3159 2.00000 187 -3.2895 2.00000 188 -3.2557 2.00000 189 -3.2546 2.00000 190 -3.2316 2.00000 191 -3.1760 2.00000 192 -3.1284 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2.00000 243 -1.3020 2.00000 244 -1.2993 2.00000 245 -1.2739 2.00000 246 -1.2301 2.00000 247 -1.2238 2.00000 248 -1.2022 2.00000 249 -1.1967 2.00000 250 -1.1658 2.00000 251 -1.1455 2.00000 252 -1.1164 2.00000 253 -1.1036 2.00000 254 -1.0778 2.00000 255 -1.0760 2.00000 256 -1.0646 2.00000 257 -1.0395 2.00000 258 -1.0390 2.00000 259 -1.0296 2.00000 260 -1.0158 2.00000 261 -0.9923 2.00000 262 -0.9781 2.00000 263 -0.9730 2.00000 264 -0.9708 2.00000 265 -0.9696 2.00000 266 -0.9578 2.00000 267 -0.9058 2.00000 268 -0.8852 2.00000 269 -0.8716 2.00000 270 -0.8533 2.00000 271 -0.8062 2.00000 272 -0.8039 2.00000 273 -0.8027 2.00000 274 -0.7831 2.00000 275 -0.7096 2.00000 276 -0.7093 2.00000 277 -0.7023 2.00000 278 -0.6897 2.00000 279 -0.4819 2.00000 280 -0.4727 2.00000 281 4.4802 0.00000 282 5.6211 0.00000 283 5.7942 0.00000 284 6.1233 0.00000 285 6.2324 0.00000 286 6.3853 0.00000 287 6.4567 0.00000 288 6.4971 0.00000 289 6.6381 0.00000 290 6.7476 0.00000 291 6.8333 0.00000 292 6.9267 0.00000 293 6.9829 0.00000 294 7.0239 0.00000 295 7.1586 0.00000 296 7.1613 0.00000 297 7.1628 0.00000 298 7.2714 0.00000 299 7.3645 0.00000 300 7.4691 0.00000 301 7.4994 0.00000 302 7.5225 0.00000 303 7.5944 0.00000 304 7.5946 0.00000 305 7.5990 0.00000 306 7.6017 0.00000 307 7.6371 0.00000 308 7.7417 0.00000 309 7.7429 0.00000 310 7.8042 0.00000 311 7.8322 0.00000 312 7.8366 0.00000 313 7.8761 0.00000 314 7.9532 0.00000 315 7.9616 0.00000 316 7.9669 0.00000 317 7.9893 0.00000 318 8.0060 0.00000 319 8.0264 0.00000 320 8.0637 0.00000 321 8.0889 0.00000 322 8.1024 0.00000 323 8.1525 0.00000 324 8.2282 0.00000 325 8.2627 0.00000 326 8.2701 0.00000 327 8.2842 0.00000 328 8.3235 0.00000 329 8.3866 0.00000 330 8.4292 0.00000 331 8.4598 0.00000 332 8.4927 0.00000 333 8.5203 0.00000 334 8.5307 0.00000 335 8.5394 0.00000 336 8.5651 0.00000 337 8.6090 0.00000 338 8.6160 0.00000 339 8.7004 0.00000 340 8.7191 0.00000 341 8.7426 0.00000 342 8.7464 0.00000 343 8.7904 0.00000 344 8.7958 0.00000 345 8.8028 0.00000 346 8.8621 0.00000 347 8.8924 0.00000 348 8.9349 0.00000 349 8.9517 0.00000 350 9.0307 0.00000 351 9.0493 0.00000 352 9.0681 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2142 2.00000 2 -28.2142 2.00000 3 -27.8787 2.00000 4 -27.8787 2.00000 5 -27.7684 2.00000 6 -27.7684 2.00000 7 -27.7625 2.00000 8 -27.7625 2.00000 9 -23.5477 2.00000 10 -23.5400 2.00000 11 -23.4840 2.00000 12 -23.4791 2.00000 13 -23.2558 2.00000 14 -23.2494 2.00000 15 -23.1941 2.00000 16 -23.1906 2.00000 17 -20.0422 2.00000 18 -20.0195 2.00000 19 -19.9700 2.00000 20 -19.9565 2.00000 21 -19.9117 2.00000 22 -19.8991 2.00000 23 -19.8928 2.00000 24 -19.8861 2.00000 25 -19.8142 2.00000 26 -19.8102 2.00000 27 -19.8048 2.00000 28 -19.7935 2.00000 29 -19.6970 2.00000 30 -19.6960 2.00000 31 -19.6836 2.00000 32 -19.6739 2.00000 33 -19.6667 2.00000 34 -19.6535 2.00000 35 -19.6448 2.00000 36 -19.6417 2.00000 37 -19.4026 2.00000 38 -19.3604 2.00000 39 -19.3487 2.00000 40 -19.3447 2.00000 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-0.003429 0.010017 -0.002180 12.73183 4.76813 2.60575 0.003429 0.010017 0.002180 13.22947 -0.00000 7.65486 0.000098 -0.000000 -0.003230 5.75670 -0.00000 1.71132 -0.000098 0.000000 0.003230 12.25937 -0.00000 8.93154 0.006670 -0.000000 -0.007292 6.72679 -0.00000 0.43465 -0.006670 0.000000 0.007292 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7123467773 eV energy without entropy= -689.7123467773 energy(sigma->0) = -689.71234678 d Force = 0.3267221E-03[ 0.782E-04, 0.575E-03] d Energy = 0.3001840E-03 0.265E-04 d Force =-0.9229894E+00[-0.922E+00,-0.924E+00] d Ewald =-0.1321446E+00-0.791E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.5532048E-03 (-0.6030731E-01) number of electron 559.9999949 magnetization augmentation part 35.0936886 magnetization free energy = -0.677326143106E+03 energy without entropy= -0.677326143106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1032804E-02 (-0.1470865E-02) number of electron 559.9999949 magnetization augmentation part 35.0927787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0404 1.0404 free energy = -0.677327175910E+03 energy without entropy= -0.677327175910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1978907E-03 (-0.4534187E-04) number of electron 559.9999949 magnetization augmentation part 35.0936572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5233 1.0903 1.9563 free energy = -0.677326978019E+03 energy without entropy= -0.677326978019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.6225003E-04 (-0.2188030E-04) number of electron 559.9999949 magnetization augmentation part 35.0936572 magnetization free energy = -0.677326915769E+03 energy without entropy= -0.677326915769E+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 -35.4990 2 -35.4990 3 -35.1489 4 -35.1489 5 -35.0398 6 -35.0398 7 -35.0398 8 -35.0398 9 -39.0982 10 -39.1796 11 -39.0332 12 -39.0332 13 -39.0302 14 -39.0302 15 -39.0302 16 -39.0302 17 -95.1189 18 -95.1189 19 -95.1189 20 -95.1189 21 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BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1522.91 direct lattice vectors reciprocal lattice vectors 19.904360198 -0.000000000 -0.215083319 0.050292612 -0.062521701 0.004845883 9.952180094 7.997223202 -0.107541655 0.000000000 0.125043403 -0.000000000 -0.922798580 0.000000000 9.577192547 0.001129465 -0.000000000 0.104523561 length of vectors 19.905522242 12.767655727 9.621547396 0.080385276 0.125043403 0.104529663 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.877E-06 0.529E+02 0.127E+03 0.126E-04 -.532E+02 0.597E+00 -.904E-13 0.325E+00 0.455E-02 -.906E-07 -.421E-02 0.127E+03 -.877E-06 -.529E+02 -.127E+03 -.126E-04 0.532E+02 -.597E+00 0.904E-13 -.325E+00 -.455E-02 0.906E-07 0.421E-02 -.141E+03 -.346E-05 0.632E+02 0.140E+03 0.201E-05 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-0.007398 0.000697 15.29322 2.02240 6.26858 -0.003779 -0.007398 -0.000697 25.24540 5.97482 6.16104 -0.003779 0.007398 -0.000697 13.64052 5.97482 2.98599 0.003779 0.007398 0.000697 22.68152 3.22767 2.49569 0.006040 -0.011188 0.003647 16.20440 3.22767 6.65134 -0.006040 -0.011188 -0.003647 6.25222 4.76955 6.75888 -0.006040 0.011188 -0.003647 12.72934 4.76955 2.60323 0.006040 0.011188 0.003647 13.22629 -0.00000 7.65174 0.007939 -0.000000 -0.007337 5.75527 -0.00000 1.71037 -0.007939 0.000000 0.007337 12.25651 -0.00000 8.92806 0.003607 0.000000 0.005297 6.72505 -0.00000 0.43405 -0.003607 -0.000000 -0.005297 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7133820747 eV energy without entropy= -689.7133820747 energy(sigma->0) = -689.71338207 d Force = 0.9411745E-03[-0.388E-03, 0.227E-02] d Energy = 0.1035297E-02-0.941E-04 d Force =-0.4393574E+01[-0.440E+01,-0.439E+01] d Ewald =-0.4860087E+01 0.467E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001035 1 .order -0.000950 -0.002359 0.000458 (g-gl).g = 0.342E-02 g.g = 0.307E-02 gl.gl = 0.449E-02 g(Force) = 0.299E-02 g(Stress)= 0.852E-04 ortho =-0.257E-03 gamma = 0.76202 trial = 0.81940 opt step = 0.68617 (harmonic = 0.68617) maximal distance =0.00199244 next E = -689.713334 (d E = -0.00099) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.1147814E-03 (-0.1583721E-02) number of electron 559.9999949 magnetization augmentation part 35.0930402 magnetization free energy = -0.677326863238E+03 energy without entropy= -0.677326863238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.2546257E-04 (-0.3862716E-04) number of electron 559.9999949 magnetization augmentation part 35.0930402 magnetization free energy = -0.677326888700E+03 energy without entropy= -0.677326888700E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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-0.00082 -16.57750 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.97377 -14.97845 -13.73955 -0.00000 -0.00000 0.42951 ------------------------------------------------------------------------------------- Total 0.76041 -0.16229 -0.39280 0.00000 -0.00000 -0.04446 in kB 0.79999 -0.17073 -0.41325 0.00000 -0.00000 -0.04678 external pressure = 0.07 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 19.904821871 -0.000000000 -0.214441790 0.050291272 -0.062523314 0.004844233 9.952410930 7.997016860 -0.107220890 0.000000000 0.125046629 -0.000000000 -0.922511077 0.000000000 9.577213661 0.001126063 -0.000000000 0.104522969 length of vectors 19.905976967 12.767703721 9.621540843 0.080385592 0.125046629 0.104529035 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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----------------------------------------------------------------------------------- 13.45012 -0.00000 3.88346 0.007552 -0.000000 -0.000440 5.53219 -0.00000 5.47931 -0.007552 0.000000 0.000440 2.91961 0.00000 8.84696 0.007255 -0.000000 0.006052 16.06270 -0.00000 0.51581 -0.007255 0.000000 -0.006052 23.01668 4.92250 7.79505 0.004004 -0.000624 0.005321 15.87045 4.92250 1.35328 -0.004004 -0.000624 -0.005321 5.91804 3.07451 1.46051 -0.004004 0.000624 -0.005321 13.06427 3.07451 7.90227 0.004004 0.000624 0.005321 9.49116 -0.00000 4.68139 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.51495 3.99851 4.73500 -0.000000 -0.000000 -0.000000 14.46736 3.99851 4.62778 -0.000000 -0.000000 -0.000000 19.71001 4.01338 2.15265 0.004035 0.004041 -0.003326 19.17712 4.01338 6.99568 -0.004035 0.004041 0.003326 9.22471 3.98364 7.10290 -0.004035 -0.004041 0.003326 9.75760 3.98364 2.25987 0.004035 -0.004041 -0.003326 21.34042 5.26174 4.71416 0.024353 -0.022726 0.027287 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6.72533 -0.00000 0.43415 -0.004244 0.000000 -0.003045 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7134070200 eV energy without entropy= -689.7134070200 energy(sigma->0) = -689.71340702 d Force = 0.1663650E-04[-0.298E-04, 0.631E-04] d Energy = 0.2494536E-04-0.831E-05 d Force = 0.7154416E+00[ 0.715E+00, 0.716E+00] d Ewald = 0.7913616E+00-0.759E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1026945E-02 (-0.2170845E-01) number of electron 559.9999948 magnetization augmentation part 35.0952561 magnetization free energy = -0.677327890183E+03 energy without entropy= -0.677327890183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4103450E-03 (-0.5094638E-03) number of electron 559.9999948 magnetization augmentation part 35.0940041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9600 0.9600 free energy = -0.677328300528E+03 energy without entropy= -0.677328300528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.4549382E-04 (-0.8995445E-05) number of electron 559.9999948 magnetization augmentation part 35.0940041 magnetization free energy = -0.677328255034E+03 energy without entropy= -0.677328255034E+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 -35.4994 2 -35.4994 3 -35.1491 4 -35.1491 5 -35.0397 6 -35.0397 7 -35.0397 8 -35.0397 9 -39.0945 10 -39.1789 11 -39.0332 12 -39.0332 13 -39.0310 14 -39.0310 15 -39.0310 16 -39.0310 17 -95.1186 18 -95.1186 19 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-38.5496 103 -38.2684 104 -38.2685 105 -38.2684 106 -38.2685 107 -38.5023 108 -38.5023 109 -38.5023 110 -38.5023 111 -39.0279 112 -39.0278 113 -39.0279 114 -39.0278 115 -38.6963 116 -38.6962 117 -38.6963 118 -38.6962 119 -38.6298 120 -38.6298 121 -38.6298 122 -38.6298 123 -38.4817 124 -38.4818 125 -38.4817 126 -38.4818 127 -38.5608 128 -38.5608 129 -38.7156 130 -38.7156 E-fermi : -0.2225 XC(G=0): -8.5477 alpha+bet : -7.7359 Fermi energy: -0.2225181619 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2167 2.00000 2 -28.2167 2.00000 3 -27.8830 2.00000 4 -27.8829 2.00000 5 -27.7691 2.00000 6 -27.7691 2.00000 7 -27.7632 2.00000 8 -27.7631 2.00000 9 -23.5498 2.00000 10 -23.5406 2.00000 11 -23.4848 2.00000 12 -23.4815 2.00000 13 -23.2658 2.00000 14 -23.2603 2.00000 15 -23.2053 2.00000 16 -23.2009 2.00000 17 -20.0491 2.00000 18 -20.0263 2.00000 19 -19.9733 2.00000 20 -19.9576 2.00000 21 -19.9163 2.00000 22 -19.8927 2.00000 23 -19.8918 2.00000 24 -19.8896 2.00000 25 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5.91775 3.07473 1.45936 -0.004169 0.001431 -0.005845 13.06389 3.07473 7.90061 0.004169 0.001431 0.005845 9.49082 -0.00000 4.67999 -0.000000 0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51451 3.99877 4.73416 -0.000000 0.000000 0.000000 14.46714 3.99877 4.62582 -0.000000 0.000000 0.000000 19.71033 4.01315 2.15023 0.003999 0.007633 -0.002213 19.17657 4.01315 6.99306 -0.003999 0.007633 0.002213 9.22394 3.98438 7.10140 -0.003999 -0.007633 0.002213 9.75771 3.98438 2.25857 0.003999 -0.007633 -0.002213 21.34058 5.26176 4.71201 0.016556 0.000337 0.012382 17.54632 5.26176 4.43128 -0.016556 0.000337 -0.012382 7.59369 2.73577 4.53962 -0.016556 -0.000337 -0.012382 11.38795 2.73577 4.82035 0.016556 -0.000337 0.012382 17.05264 2.75510 9.27480 -0.004535 -0.001279 -0.006954 21.83427 2.75510 -0.13151 0.004535 -0.001279 0.006954 11.88164 5.24243 -0.02317 0.004535 0.001279 0.006954 7.10001 5.24243 9.38314 -0.004535 0.001279 -0.006954 3.92140 -0.00000 2.53594 -0.002643 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6.16289 -0.021209 0.013185 -0.004341 20.90154 6.57514 4.12019 -0.022341 -0.007551 -0.001620 17.98536 6.57514 5.02310 0.022341 -0.007551 0.001620 8.03273 1.42240 5.13144 0.022341 0.007551 0.001620 10.94892 1.42240 4.22853 -0.022341 0.007551 -0.001620 20.38812 1.45619 8.86633 -0.018457 -0.012063 -0.002798 18.49878 1.45619 0.27696 0.018457 -0.012063 0.002798 8.54615 6.54134 0.38531 0.018457 0.012063 0.002798 10.43549 6.54134 8.97467 -0.018457 0.012063 -0.002798 21.30137 2.95421 1.24638 -0.018498 0.001201 -0.001144 17.58553 2.95421 7.89691 0.018498 0.001201 0.001144 7.63290 5.04332 8.00525 0.018498 -0.001201 0.001144 11.34874 5.04332 1.35472 -0.018498 -0.001201 -0.001144 22.82661 5.33196 4.82348 0.045100 -0.007008 0.000157 16.06029 5.33196 4.31981 -0.045100 -0.007008 -0.000157 6.10766 2.66557 4.42815 -0.045100 0.007008 -0.000157 12.87398 2.66557 4.93183 0.045100 0.007008 0.000157 3.39783 2.69168 0.10032 0.039570 -0.005510 0.005080 15.58381 2.69168 9.25965 -0.039570 -0.005510 -0.005080 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3.68843 2.02214 3.09306 0.003860 -0.001731 0.001331 15.29321 2.02214 6.26691 -0.003860 -0.001731 -0.001331 25.24584 5.97540 6.15857 -0.003860 0.001731 -0.001331 13.64106 5.97540 2.98472 0.003860 0.001731 0.001331 22.68236 3.22736 2.49378 0.004407 -0.010042 0.003067 16.20454 3.22736 6.64951 -0.004407 -0.010042 -0.003067 6.25191 4.77018 6.75785 -0.004407 0.010042 -0.003067 12.72973 4.77018 2.60212 0.004407 0.010042 0.003067 13.22647 -0.00000 7.64997 0.007124 -0.000000 -0.008080 5.75518 -0.00000 1.71000 -0.007124 0.000000 0.008080 12.25666 -0.00000 8.92626 0.002705 -0.000000 0.000229 6.72498 -0.00000 0.43371 -0.002705 0.000000 -0.000229 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7147242912 eV energy without entropy= -689.7147242912 energy(sigma->0) = -689.71472429 d Force = 0.1287285E-02[ 0.109E-02, 0.148E-02] d Energy = 0.1317271E-02-0.300E-04 d Force =-0.2670440E+01[-0.267E+01,-0.267E+01] d Ewald =-0.2906203E+01 0.236E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001317 1 .order -0.001354 -0.001523 -0.001184 (g-gl).g = 0.388E-02 g.g = 0.421E-02 gl.gl = 0.307E-02 g(Force) = 0.393E-02 g(Stress)= 0.283E-03 ortho = 0.954E-04 gamma = 1.26367 trial = 0.35148 opt step = 1.40591 (harmonic = 1.58081) maximal distance =0.00571959 next E = -689.716832 (d E = -0.00343) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1225899E-02 (-0.1935275E+00) number of electron 559.9999944 magnetization augmentation part 35.1022757 magnetization free energy = -0.677327074629E+03 energy without entropy= -0.677327074629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3392108E-02 (-0.4376675E-02) number of electron 559.9999944 magnetization augmentation part 35.0987421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9902 0.9902 free energy = -0.677330466737E+03 energy without entropy= -0.677330466737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4382740E-03 (-0.9619258E-04) number of electron 559.9999944 magnetization augmentation part 35.0993591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4974 1.0645 1.9304 free energy = -0.677330028463E+03 energy without entropy= -0.677330028463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1482992E-03 (-0.7247261E-04) number of electron 559.9999944 magnetization augmentation part 35.1002352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4035 2.2446 0.9830 0.9830 free energy = -0.677329880164E+03 energy without entropy= -0.677329880164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2537025E-05 (-0.1057315E-04) number of electron 559.9999944 magnetization augmentation part 35.1002352 magnetization free energy = -0.677329877627E+03 energy without entropy= -0.677329877627E+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 -35.5001 2 -35.5001 3 -35.1469 4 -35.1469 5 -35.0372 6 -35.0372 7 -35.0372 8 -35.0372 9 -39.0757 10 -39.1763 11 -39.0355 12 -39.0355 13 -39.0345 14 -39.0345 15 -39.0345 16 -39.0345 17 -95.1141 18 -95.1141 19 -95.1141 20 -95.1141 21 -94.8484 22 -94.8484 23 -94.8484 24 -94.8484 25 -93.8696 26 -93.8696 27 -93.3643 28 -93.3643 29 -93.2199 30 -93.2199 31 -93.2199 32 -93.2199 33 -74.4265 34 -74.4265 35 -74.4265 36 -74.4265 37 -74.6185 38 -74.6185 39 -74.6185 40 -74.6185 41 -74.6073 42 -74.6073 43 -74.6073 44 -74.6073 45 -74.7796 46 -74.7796 47 -74.7796 48 -74.7796 49 -74.5982 50 -74.5982 51 -74.5982 52 -74.5982 53 -74.5144 54 -74.5144 55 -74.5144 56 -74.5144 57 -74.6900 58 -74.6900 59 -74.6900 60 -74.6900 61 -74.1622 62 -74.1622 63 -74.1622 64 -74.1622 65 -75.1928 66 -75.1928 67 -74.8391 68 -74.8391 69 -75.0825 70 -75.0825 71 -75.0825 72 -75.0825 73 -74.8606 74 -74.8606 75 -74.8606 76 -74.8606 77 -75.2744 78 -75.2744 79 -75.2744 80 -75.2744 81 -75.1347 82 -75.1347 83 -75.1347 84 -75.1347 85 -75.0457 86 -75.0457 87 -38.7024 88 -38.7024 89 -39.0895 90 -39.0895 91 -37.9982 92 -37.9982 93 -38.9228 94 -38.9228 95 -38.2392 96 -38.2391 97 -38.2392 98 -38.2391 99 -38.5468 100 -38.5468 101 -38.5468 102 -38.5468 103 -38.2669 104 -38.2670 105 -38.2669 106 -38.2670 107 -38.4971 108 -38.4971 109 -38.4971 110 -38.4971 111 -39.0531 112 -39.0530 113 -39.0531 114 -39.0530 115 -38.7041 116 -38.7041 117 -38.7041 118 -38.7041 119 -38.6257 120 -38.6257 121 -38.6257 122 -38.6257 123 -38.4870 124 -38.4871 125 -38.4870 126 -38.4871 127 -38.5630 128 -38.5630 129 -38.7144 130 -38.7144 E-fermi : -0.2228 XC(G=0): -8.5470 alpha+bet : -7.7355 Fermi energy: -0.2227584369 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2173 2.00000 2 -28.2172 2.00000 3 -27.8808 2.00000 4 -27.8808 2.00000 5 -27.7667 2.00000 6 -27.7667 2.00000 7 -27.7607 2.00000 8 -27.7606 2.00000 9 -23.5494 2.00000 10 -23.5403 2.00000 11 -23.4846 2.00000 12 -23.4815 2.00000 13 -23.2766 2.00000 14 -23.2710 2.00000 15 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0.002949 6.10617 2.66613 4.42357 -0.060132 0.004845 0.002949 12.87346 2.66613 4.92801 0.060132 0.004845 -0.002949 3.39763 2.69131 0.10051 0.022354 -0.002673 0.005241 15.58200 2.69131 9.25107 -0.022354 -0.002673 -0.005241 25.53529 5.30779 9.13936 -0.022354 0.002673 -0.005241 13.35092 5.30779 -0.01119 0.022354 0.002673 0.005241 0.77525 0.00000 1.91699 -0.000480 0.000000 0.031892 18.20439 -0.00000 7.43458 0.000480 -0.000000 -0.031892 10.01600 -0.00000 6.63953 -0.000909 0.000000 0.006702 8.96363 -0.00000 2.71205 0.000909 -0.000000 -0.006702 3.63578 2.71525 6.09382 0.005716 -0.020671 0.015117 15.34385 2.71525 3.25776 -0.005716 -0.020671 -0.015117 25.29714 5.28384 3.14606 -0.005716 0.020671 -0.015117 13.58907 5.28384 5.98211 0.005716 0.020671 0.015117 20.44627 5.83193 1.46768 0.002381 -0.015308 -0.023082 18.43994 5.83193 7.66049 -0.002381 -0.015308 0.023082 8.48665 2.16717 7.77220 -0.002381 0.015308 0.023082 10.49299 2.16717 1.57938 0.002381 0.015308 -0.023082 19.82505 2.18504 6.23429 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7161418649 eV energy without entropy= -689.7161418649 energy(sigma->0) = -689.71614186 d Force = 0.1367285E-02[-0.547E-03, 0.328E-02] d Energy = 0.1417574E-02-0.503E-04 d Force =-0.8031332E+01[-0.805E+01,-0.802E+01] d Ewald =-0.8738595E+01 0.707E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.7702301E-03 (-0.4098738E-02) number of electron 559.9999943 magnetization augmentation part 35.1008116 magnetization free energy = -0.677330650394E+03 energy without entropy= -0.677330650394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7288471E-04 (-0.9407353E-04) number of electron 559.9999943 magnetization augmentation part 35.1008116 magnetization free energy = -0.677330723278E+03 energy without entropy= -0.677330723278E+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 -35.5008 2 -35.5008 3 -35.1475 4 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88 -38.7007 89 -39.0924 90 -39.0924 91 -37.9984 92 -37.9984 93 -38.9219 94 -38.9219 95 -38.2407 96 -38.2406 97 -38.2407 98 -38.2406 99 -38.5466 100 -38.5466 101 -38.5466 102 -38.5466 103 -38.2658 104 -38.2659 105 -38.2658 106 -38.2659 107 -38.4972 108 -38.4972 109 -38.4972 110 -38.4972 111 -39.0536 112 -39.0536 113 -39.0536 114 -39.0536 115 -38.7067 116 -38.7067 117 -38.7067 118 -38.7067 119 -38.6268 120 -38.6268 121 -38.6268 122 -38.6268 123 -38.4877 124 -38.4878 125 -38.4877 126 -38.4878 127 -38.5631 128 -38.5631 129 -38.7137 130 -38.7137 E-fermi : -0.2237 XC(G=0): -8.5468 alpha+bet : -7.7352 Fermi energy: -0.2237300992 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2179 2.00000 2 -28.2179 2.00000 3 -27.8813 2.00000 4 -27.8812 2.00000 5 -27.7670 2.00000 6 -27.7670 2.00000 7 -27.7610 2.00000 8 -27.7609 2.00000 9 -23.5491 2.00000 10 -23.5400 2.00000 11 -23.4843 2.00000 12 -23.4812 2.00000 13 -23.2769 2.00000 14 -23.2713 2.00000 15 -23.2160 2.00000 16 -23.2117 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-0.031936 0.035387 19.06122 2.18539 2.89284 0.017376 -0.031936 -0.035387 9.10775 5.81395 3.00508 0.017376 0.031936 -0.035387 9.87174 5.81395 6.34535 -0.017376 0.031936 0.035387 3.61573 3.00436 3.17787 -0.005791 -0.026344 -0.001929 15.36376 3.00436 6.17256 0.005791 -0.026344 0.001929 25.31723 4.99497 6.06032 0.005791 0.026344 0.001929 13.56920 4.99497 3.06563 -0.005791 0.026344 -0.001929 12.27813 -0.00000 7.93737 0.006530 -0.000000 0.005703 6.70136 -0.00000 1.41306 -0.006530 0.000000 -0.005703 1.74604 0.00000 2.07752 -0.031587 0.000000 0.016684 17.23345 -0.00000 7.27291 0.031587 -0.000000 -0.016684 0.35582 0.00000 2.79430 0.000535 -0.000000 -0.004530 18.62366 -0.00000 6.55613 -0.000535 0.000000 0.004530 10.93104 -0.00000 7.04068 -0.019009 0.000000 0.004658 8.04845 -0.00000 2.30974 0.019009 -0.000000 -0.004658 9.41866 -0.00000 7.40564 0.022348 -0.000000 -0.011642 9.56082 -0.00000 1.94479 -0.022348 0.000000 0.011642 4.24559 2.41292 6.83444 -0.002599 0.023128 0.001155 14.73389 2.41292 2.51599 0.002599 0.023128 -0.001155 24.68737 5.58642 2.40375 0.002599 -0.023128 -0.001155 14.19907 5.58642 6.72220 -0.002599 -0.023128 0.001155 3.10226 1.91409 5.85125 0.007338 0.026024 0.008898 15.87723 1.91409 3.49918 -0.007338 0.026024 -0.008898 25.83070 6.08524 3.38694 -0.007338 -0.026024 -0.008898 13.05574 6.08524 5.73901 0.007338 -0.026024 0.008898 21.33078 5.78062 1.02728 -0.018709 0.004207 0.022111 17.55566 5.78062 8.09867 0.018709 0.004207 -0.022111 7.60218 2.21871 8.21091 0.018709 -0.004207 -0.022111 11.37730 2.21871 1.13952 -0.018709 -0.004207 0.022111 20.64174 6.27659 2.32737 0.004416 -0.006167 0.021110 18.24470 6.27659 6.79858 -0.004416 -0.006167 -0.021110 8.29123 1.72274 6.91082 -0.004416 0.006167 -0.021110 10.68826 1.72274 2.43961 0.004416 0.006167 0.021110 20.48999 2.09068 5.52804 0.037249 0.019747 -0.047307 18.39644 2.09068 3.59791 -0.037249 0.019747 0.047307 8.44297 5.90865 3.71015 -0.037249 -0.019747 0.047307 10.53652 5.90865 5.64028 0.037249 -0.019747 -0.047307 20.17083 1.69561 7.01928 -0.010139 0.012927 -0.018873 18.71561 1.69561 2.10667 0.010139 0.012927 0.018873 8.76213 6.30372 2.21891 0.010139 -0.012927 0.018873 10.21735 6.30372 7.13152 -0.010139 -0.012927 -0.018873 3.68830 2.02114 3.09105 0.004372 0.016201 0.003602 15.29119 2.02114 6.25938 -0.004372 0.016201 -0.003602 25.24467 5.97819 6.14714 -0.004372 -0.016201 -0.003602 13.64177 5.97819 2.97881 0.004372 -0.016201 0.003602 22.68327 3.22618 2.48467 0.000924 -0.007243 0.001380 16.20317 3.22618 6.64128 -0.000924 -0.007243 -0.001380 6.24970 4.77316 6.75352 -0.000924 0.007243 -0.001380 12.72979 4.77316 2.59691 0.000924 0.007243 0.001380 13.22541 -0.00000 7.64219 0.008028 -0.000000 -0.012325 5.75407 -0.00000 1.70824 -0.008028 0.000000 0.012325 12.25567 -0.00000 8.91821 -0.001443 -0.000000 -0.009754 6.72382 -0.00000 0.43222 0.001443 0.000000 0.009754 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7166561165 eV energy without entropy= -689.7166561165 energy(sigma->0) = -689.71665612 d Force = 0.4693466E-03[ 0.448E-03, 0.491E-03] d Energy = 0.5142516E-03-0.449E-04 d Force =-0.4349699E+00[-0.435E+00,-0.435E+00] d Ewald =-0.7236494E+00 0.289E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000514 1 .order -0.000496 -0.000513 -0.000480 (g-gl).g = 0.145E-01 g.g = 0.131E-01 gl.gl = 0.421E-02 g(Force) = 0.126E-01 g(Stress)= 0.509E-03 ortho =-0.526E-03 gamma = 3.43387 trial = 0.04530 opt step = 0.18118 (harmonic = 0.70425) maximal distance =0.00256290 next E = -689.720129 (d E = -0.00399) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1900769E-02 (-0.3656959E-01) number of electron 559.9999941 magnetization augmentation part 35.1029688 magnetization free energy = -0.677332551163E+03 energy without entropy= -0.677332551163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.5400267E-03 (-0.7823520E-03) number of electron 559.9999941 magnetization augmentation part 35.0998666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9652 0.9652 free energy = -0.677333091190E+03 energy without entropy= -0.677333091190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.8942038E-04 (-0.1754993E-04) number of electron 559.9999941 magnetization augmentation part 35.0998666 magnetization free energy = -0.677333001769E+03 energy without entropy= -0.677333001769E+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 -35.5026 2 -35.5026 3 -35.1490 4 -35.1490 5 -35.0383 6 -35.0383 7 -35.0383 8 -35.0383 9 -39.0761 10 -39.1773 11 -39.0371 12 -39.0371 13 -39.0330 14 -39.0330 15 -39.0330 16 -39.0330 17 -95.1152 18 -95.1152 19 -95.1152 20 -95.1152 21 -94.8502 22 -94.8502 23 -94.8502 24 -94.8502 25 -93.8722 26 -93.8722 27 -93.3653 28 -93.3653 29 -93.2211 30 -93.2210 31 -93.2211 32 -93.2210 33 -74.4219 34 -74.4219 35 -74.4219 36 -74.4219 37 -74.6154 38 -74.6154 39 -74.6154 40 -74.6154 41 -74.6060 42 -74.6060 43 -74.6060 44 -74.6060 45 -74.7836 46 -74.7836 47 -74.7836 48 -74.7836 49 -74.5995 50 -74.5995 51 -74.5995 52 -74.5995 53 -74.5113 54 -74.5113 55 -74.5113 56 -74.5113 57 -74.6920 58 -74.6920 59 -74.6920 60 -74.6920 61 -74.1687 62 -74.1687 63 -74.1687 64 -74.1687 65 -75.1954 66 -75.1954 67 -74.8418 68 -74.8418 69 -75.0835 70 -75.0835 71 -75.0835 72 -75.0835 73 -74.8590 74 -74.8590 75 -74.8590 76 -74.8590 77 -75.2791 78 -75.2791 79 -75.2791 80 -75.2791 81 -75.1354 82 -75.1354 83 -75.1354 84 -75.1354 85 -75.0464 86 -75.0464 87 -38.6992 88 -38.6992 89 -39.0948 90 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-0.8861 2.00000 269 -0.8698 2.00000 270 -0.8549 2.00000 271 -0.8108 2.00000 272 -0.8032 2.00000 273 -0.8022 2.00000 274 -0.7934 2.00000 275 -0.7109 2.00000 276 -0.7062 2.00000 277 -0.6979 2.00000 278 -0.6850 2.00000 279 -0.4875 2.00000 280 -0.4773 2.00000 281 4.4759 0.00000 282 5.6084 0.00000 283 5.7901 0.00000 284 6.1241 0.00000 285 6.2264 0.00000 286 6.3873 0.00000 287 6.4415 0.00000 288 6.4928 0.00000 289 6.6383 0.00000 290 6.7279 0.00000 291 6.8352 0.00000 292 6.9354 0.00000 293 6.9839 0.00000 294 7.0272 0.00000 295 7.1590 0.00000 296 7.1615 0.00000 297 7.1624 0.00000 298 7.2724 0.00000 299 7.3769 0.00000 300 7.4732 0.00000 301 7.4994 0.00000 302 7.5182 0.00000 303 7.5986 0.00000 304 7.6006 0.00000 305 7.6062 0.00000 306 7.6092 0.00000 307 7.6357 0.00000 308 7.7412 0.00000 309 7.7470 0.00000 310 7.8053 0.00000 311 7.8427 0.00000 312 7.8438 0.00000 313 7.8787 0.00000 314 7.9578 0.00000 315 7.9612 0.00000 316 7.9799 0.00000 317 7.9960 0.00000 318 8.0117 0.00000 319 8.0380 0.00000 320 8.0757 0.00000 321 8.0938 0.00000 322 8.1078 0.00000 323 8.1630 0.00000 324 8.2280 0.00000 325 8.2727 0.00000 326 8.2799 0.00000 327 8.2880 0.00000 328 8.3268 0.00000 329 8.3889 0.00000 330 8.4309 0.00000 331 8.4668 0.00000 332 8.5030 0.00000 333 8.5244 0.00000 334 8.5266 0.00000 335 8.5410 0.00000 336 8.5681 0.00000 337 8.6133 0.00000 338 8.6287 0.00000 339 8.7121 0.00000 340 8.7271 0.00000 341 8.7537 0.00000 342 8.7631 0.00000 343 8.7871 0.00000 344 8.8167 0.00000 345 8.8173 0.00000 346 8.8711 0.00000 347 8.9030 0.00000 348 8.9358 0.00000 349 8.9617 0.00000 350 9.0388 0.00000 351 9.0567 0.00000 352 9.0624 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2196 2.00000 2 -28.2196 2.00000 3 -27.8827 2.00000 4 -27.8827 2.00000 5 -27.7677 2.00000 6 -27.7677 2.00000 7 -27.7617 2.00000 8 -27.7617 2.00000 9 -23.5471 2.00000 10 -23.5395 2.00000 11 -23.4838 2.00000 12 -23.4791 2.00000 13 -23.2764 2.00000 14 -23.2700 2.00000 15 -23.2147 2.00000 16 -23.2112 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7179294248 eV energy without entropy= -689.7179294248 energy(sigma->0) = -689.71792942 d Force = 0.1214637E-02[ 0.109E-02, 0.134E-02] d Energy = 0.1273308E-02-0.587E-04 d Force =-0.1306164E+01[-0.131E+01,-0.131E+01] d Ewald =-0.2172103E+01 0.866E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1441033E-02 (-0.1450618E+00) number of electron 559.9999939 magnetization augmentation part 35.1059544 magnetization free energy = -0.677334532223E+03 energy without entropy= -0.677334532223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2207373E-02 (-0.3092774E-02) number of electron 559.9999939 magnetization augmentation part 35.0999661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9551 0.9551 free energy = -0.677336739596E+03 energy without entropy= -0.677336739596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2810472E-03 (-0.7680792E-04) number of electron 559.9999939 magnetization augmentation part 35.0980006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 1.0362 1.7706 free energy = -0.677336458548E+03 energy without entropy= -0.677336458548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1098095E-03 (-0.4746660E-04) number of electron 559.9999939 magnetization augmentation part 35.0984697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3784 2.1966 0.9692 0.9692 free energy = -0.677336348739E+03 energy without entropy= -0.677336348739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.4031317E-05 (-0.6754818E-05) number of electron 559.9999939 magnetization augmentation part 35.0984697 magnetization free energy = -0.677336344708E+03 energy without entropy= -0.677336344708E+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 -35.5073 2 -35.5073 3 -35.1518 4 -35.1518 5 -35.0376 6 -35.0376 7 -35.0376 8 -35.0376 9 -39.0797 10 -39.1783 11 -39.0399 12 -39.0399 13 -39.0263 14 -39.0263 15 -39.0263 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0.003051 -0.011944 0.008073 3.68840 2.02031 3.08909 0.005473 0.008940 0.003969 15.28974 2.02031 6.25100 -0.005473 0.008940 -0.003969 25.24493 5.98122 6.13396 -0.005473 -0.008940 -0.003969 13.64359 5.98122 2.97206 0.005473 -0.008940 0.003969 22.68595 3.22472 2.47387 -0.010955 -0.005514 -0.003812 16.20257 3.22472 6.63216 0.010955 -0.005514 0.003812 6.24738 4.77681 6.74919 0.010955 0.005514 0.003812 12.73076 4.77681 2.59090 -0.010955 0.005514 -0.003812 13.22512 -0.00000 7.63361 0.001376 -0.000000 -0.013258 5.75302 -0.00000 1.70648 -0.001376 0.000000 0.013258 12.25515 -0.00000 8.90956 -0.004773 -0.000000 -0.016447 6.72298 -0.00000 0.43053 0.004773 0.000000 0.016447 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7192117133 eV energy without entropy= -689.7192117133 energy(sigma->0) = -689.71921171 d Force = 0.1402619E-02[ 0.632E-03, 0.217E-02] d Energy = 0.1282289E-02 0.120E-03 d Force =-0.2617675E+01[-0.262E+01,-0.261E+01] d Ewald =-0.4349255E+01 0.173E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.4466401E-03 (-0.7864722E-02) number of electron 559.9999938 magnetization augmentation part 35.1001722 magnetization free energy = -0.677336795379E+03 energy without entropy= -0.677336795379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1351345E-03 (-0.1769597E-03) number of electron 559.9999938 magnetization augmentation part 35.0989162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9582 0.9582 free energy = -0.677336930514E+03 energy without entropy= -0.677336930514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.1587669E-04 (-0.2886948E-05) number of electron 559.9999938 magnetization augmentation part 35.0989162 magnetization free energy = -0.677336914637E+03 energy without entropy= -0.677336914637E+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 -35.5089 2 -35.5089 3 -35.1530 4 -35.1530 5 -35.0382 6 -35.0382 7 -35.0382 8 -35.0382 9 -39.0805 10 -39.1782 11 -39.0404 12 -39.0404 13 -39.0254 14 -39.0254 15 -39.0254 16 -39.0254 17 -95.1155 18 -95.1155 19 -95.1155 20 -95.1155 21 -94.8486 22 -94.8486 23 -94.8486 24 -94.8486 25 -93.8750 26 -93.8750 27 -93.3700 28 -93.3700 29 -93.2233 30 -93.2233 31 -93.2233 32 -93.2233 33 -74.4142 34 -74.4142 35 -74.4142 36 -74.4142 37 -74.6111 38 -74.6111 39 -74.6111 40 -74.6111 41 -74.6001 42 -74.6001 43 -74.6001 44 -74.6001 45 -74.7917 46 -74.7917 47 -74.7917 48 -74.7917 49 -74.5980 50 -74.5980 51 -74.5980 52 -74.5980 53 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----------------------------------------------------------------------------------------------- 0.114E-09 0.520E-10 -.127E-09 0.394E-12 0.510E-12 -.341E-12 -.266E-13 0.644E-14 0.888E-14 -.234E-10 -.615E-11 0.905E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45580 -0.00000 3.86667 -0.019592 0.000000 -0.000212 5.52213 -0.00000 5.47182 0.019592 -0.000000 0.000212 2.91452 0.00000 8.84288 0.003141 0.000000 0.011336 16.06341 -0.00000 0.49562 -0.003141 -0.000000 -0.011336 23.01746 4.92522 7.77067 -0.002380 -0.005569 0.003203 15.87137 4.92522 1.33229 0.002380 -0.005569 -0.003203 5.91592 3.07664 1.45005 0.002380 0.005569 -0.003203 13.06201 3.07664 7.88844 -0.002380 0.005569 0.003203 9.48896 -0.00000 4.66925 -0.000000 0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51124 4.00093 4.72813 -0.000000 0.000000 0.000000 14.46669 4.00093 4.61036 -0.000000 0.000000 0.000000 19.71502 4.01190 2.13044 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0.012902 0.005217 0.004678 12.73091 4.77737 2.58997 -0.012902 0.005217 -0.004678 13.22508 -0.00000 7.63229 0.000262 -0.000000 -0.013391 5.75285 -0.00000 1.70621 -0.000262 0.000000 0.013391 12.25508 -0.00000 8.90823 -0.005345 -0.000000 -0.017105 6.72285 -0.00000 0.43026 0.005345 0.000000 0.017105 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7192957340 eV energy without entropy= -689.7192957340 energy(sigma->0) = -689.71929573 d Force = 0.1238962E-03[ 0.102E-03, 0.146E-03] d Energy = 0.8402070E-04 0.399E-04 d Force =-0.6056289E+00[-0.606E+00,-0.605E+00] d Ewald =-0.1005860E+01 0.400E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1406316E-02 (-0.2098983E-02) number of electron 559.9999937 magnetization augmentation part 35.0994977 magnetization free energy = -0.677338336830E+03 energy without entropy= -0.677338336830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2718926E-04 (-0.5592430E-04) number of electron 559.9999937 magnetization augmentation part 35.0994977 magnetization free energy = -0.677338364019E+03 energy without entropy= -0.677338364019E+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 -35.5104 2 -35.5104 3 -35.1543 4 -35.1543 5 -35.0389 6 -35.0389 7 -35.0389 8 -35.0389 9 -39.0820 10 -39.1791 11 -39.0412 12 -39.0412 13 -39.0250 14 -39.0250 15 -39.0250 16 -39.0250 17 -95.1162 18 -95.1162 19 -95.1162 20 -95.1162 21 -94.8473 22 -94.8473 23 -94.8473 24 -94.8473 25 -93.8748 26 -93.8748 27 -93.3707 28 -93.3707 29 -93.2239 30 -93.2239 31 -93.2239 32 -93.2239 33 -74.4136 34 -74.4136 35 -74.4136 36 -74.4136 37 -74.6112 38 -74.6112 39 -74.6112 40 -74.6112 41 -74.6014 42 -74.6014 43 -74.6014 44 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-.409E+00 0.610E-11 0.813E+01 0.882E-03 -.313E-07 -.399E-03 ----------------------------------------------------------------------------------------------- -.817E-10 -.175E-10 0.816E-11 -.290E-12 -.601E-12 0.227E-12 0.805E-14 -.711E-14 -.338E-13 0.456E-10 0.121E-10 -.552E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45576 -0.00000 3.86674 -0.019309 0.000000 -0.000205 5.52217 -0.00000 5.47199 0.019309 -0.000000 0.000205 2.91457 0.00000 8.84328 0.003220 0.000000 0.010379 16.06337 -0.00000 0.49546 -0.003220 -0.000000 -0.010379 23.01750 4.92533 7.77092 -0.002744 -0.005079 0.002333 15.87138 4.92533 1.33220 0.002744 -0.005079 -0.002333 5.91591 3.07678 1.45001 0.002744 0.005079 -0.002333 13.06203 3.07678 7.88873 -0.002744 0.005079 0.002333 9.48897 -0.00000 4.66937 -0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51123 4.00105 4.72827 -0.000000 0.000000 -0.000000 14.46670 4.00105 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6.63093 0.009273 -0.006876 0.002925 6.24709 4.77762 6.74874 0.009273 0.006876 0.002925 12.73084 4.77762 2.59000 -0.009273 0.006876 -0.002925 13.22512 -0.00000 7.63236 0.002101 -0.000000 -0.012928 5.75282 -0.00000 1.70637 -0.002101 0.000000 0.012928 12.25509 -0.00000 8.90831 -0.004366 -0.000000 -0.011622 6.72284 -0.00000 0.43043 0.004366 0.000000 0.011622 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7199824198 eV energy without entropy= -689.7199824198 energy(sigma->0) = -689.71998242 d Force = 0.6576796E-03[ 0.563E-03, 0.752E-03] d Energy = 0.6866858E-03-0.290E-04 d Force = 0.1504857E+01[ 0.150E+01, 0.151E+01] d Ewald = 0.1011617E+01 0.493E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000687 1 .order -0.000691 -0.000785 -0.000596 (g-gl).g = 0.128E-02 g.g = 0.553E-02 gl.gl = 0.131E-01 g(Force) = 0.524E-02 g(Stress)= 0.294E-03 ortho = 0.106E-02 gamma = 0.09753 trial = 0.13939 opt step = 0.55756 (harmonic = 0.57845) maximal distance =0.00232400 next E = -689.720925 (d E = -0.00163) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.2942006E-02 (-0.1883123E-01) number of electron 559.9999935 magnetization augmentation part 35.0995320 magnetization free energy = -0.677341278836E+03 energy without entropy= -0.677341278836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2305647E-03 (-0.4844777E-03) number of electron 559.9999935 magnetization augmentation part 35.0953824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 1.4659 free energy = -0.677341509400E+03 energy without entropy= -0.677341509400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.8976768E-04 (-0.4030706E-04) number of electron 559.9999935 magnetization augmentation part 35.0953824 magnetization free energy = -0.677341419633E+03 energy without entropy= -0.677341419633E+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 -35.5103 2 -35.5103 3 -35.1545 4 -35.1545 5 -35.0395 6 -35.0395 7 -35.0395 8 -35.0395 9 -39.0882 10 -39.1852 11 -39.0437 12 -39.0437 13 -39.0257 14 -39.0257 15 -39.0257 16 -39.0257 17 -95.1187 18 -95.1186 19 -95.1187 20 -95.1186 21 -94.8579 22 -94.8579 23 -94.8579 24 -94.8579 25 -93.8704 26 -93.8704 27 -93.3661 28 -93.3661 29 -93.2227 30 -93.2227 31 -93.2227 32 -93.2227 33 -74.4171 34 -74.4171 35 -74.4171 36 -74.4171 37 -74.6108 38 -74.6108 39 -74.6108 40 -74.6108 41 -74.6042 42 -74.6042 43 -74.6042 44 -74.6042 45 -74.7974 46 -74.7974 47 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-.412E-07 0.108E-02 ----------------------------------------------------------------------------------------------- 0.888E-10 -.434E-10 -.529E-10 -.133E-12 0.454E-12 0.384E-12 -.622E-14 -.355E-14 0.711E-14 0.257E-11 0.200E-10 0.201E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45566 -0.00000 3.86694 -0.017787 0.000000 -0.000458 5.52230 -0.00000 5.47251 0.017787 -0.000000 0.000458 2.91472 0.00000 8.84447 0.007035 0.000000 0.011101 16.06324 -0.00000 0.49498 -0.007035 -0.000000 -0.011101 23.01762 4.92565 7.77167 -0.002575 -0.004765 0.002647 15.87140 4.92565 1.33195 0.002575 -0.004765 -0.002647 5.91587 3.07719 1.44986 0.002575 0.004765 -0.002647 13.06209 3.07719 7.88959 -0.002575 0.004765 0.002647 9.48898 -0.00000 4.66973 0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.51121 4.00142 4.72868 0.000000 -0.000000 0.000000 14.46674 4.00142 4.61077 0.000000 -0.000000 0.000000 19.71536 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4.77840 6.74938 -0.001835 0.011431 -0.003237 12.73064 4.77840 2.59007 0.001835 0.011431 0.003237 13.22525 -0.00000 7.63258 0.010364 -0.000000 -0.012356 5.75271 -0.00000 1.70688 -0.010364 0.000000 0.012356 12.25515 -0.00000 8.90855 -0.001549 0.000000 0.007506 6.72281 -0.00000 0.43091 0.001549 -0.000000 -0.007506 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7207502666 eV energy without entropy= -689.7207502666 energy(sigma->0) = -689.72075027 d Force = 0.6948961E-03[-0.300E-03, 0.169E-02] d Energy = 0.7678468E-03-0.730E-04 d Force = 0.4504858E+01[ 0.450E+01, 0.451E+01] d Ewald = 0.3025014E+01 0.148E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.9435886E-03 (-0.3390003E-02) number of electron 559.9999934 magnetization augmentation part 35.0928743 magnetization free energy = -0.677342452989E+03 energy without entropy= -0.677342452989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4725283E-04 (-0.6938071E-04) number of electron 559.9999934 magnetization augmentation part 35.0928743 magnetization free energy = -0.677342500242E+03 energy without entropy= -0.677342500242E+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 -35.5094 2 -35.5094 3 -35.1540 4 -35.1540 5 -35.0396 6 -35.0396 7 -35.0396 8 -35.0396 9 -39.0896 10 -39.1864 11 -39.0437 12 -39.0437 13 -39.0267 14 -39.0267 15 -39.0267 16 -39.0267 17 -95.1193 18 -95.1192 19 -95.1193 20 -95.1192 21 -94.8578 22 -94.8578 23 -94.8578 24 -94.8578 25 -93.8696 26 -93.8696 27 -93.3648 28 -93.3648 29 -93.2230 30 -93.2230 31 -93.2230 32 -93.2230 33 -74.4182 34 -74.4182 35 -74.4182 36 -74.4182 37 -74.6131 38 -74.6131 39 -74.6131 40 -74.6131 41 -74.6064 42 -74.6064 43 -74.6064 44 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0.009463 0.008080 18.50438 1.45291 0.25739 -0.013637 0.009463 -0.008080 8.54921 6.55011 0.37512 -0.013637 -0.009463 -0.008080 10.42825 6.55011 8.96507 0.013637 -0.009463 0.008080 21.30293 2.95433 1.22569 0.018194 -0.009112 -0.024214 17.58488 2.95433 7.87904 -0.018194 -0.009112 0.024214 7.62970 5.04869 7.99677 -0.018194 0.009112 0.024214 11.34776 5.04869 1.34342 0.018194 0.009112 -0.024214 22.83029 5.33597 4.80515 -0.012515 0.005723 -0.006172 16.05752 5.33597 4.29958 0.012515 0.005723 0.006172 6.10235 2.66705 4.41731 0.012515 -0.005723 0.006172 12.87511 2.66705 4.92288 -0.012515 -0.005723 -0.006172 3.39934 2.69028 0.10146 -0.032436 -0.009831 0.001990 15.57811 2.69028 9.23873 0.032436 -0.009831 -0.001990 25.53329 5.31274 9.12100 0.032436 0.009831 -0.001990 13.35452 5.31274 -0.01627 -0.032436 0.009831 0.001990 0.76866 0.00000 1.92463 -0.046980 0.000000 -0.039933 18.20880 -0.00000 7.41556 0.046980 -0.000000 0.039933 10.01383 -0.00000 6.63138 0.001216 -0.000000 -0.014612 8.96363 -0.00000 2.70881 -0.001216 0.000000 0.014612 3.63197 2.72059 6.09732 0.016844 0.016236 -0.006907 15.34549 2.72059 3.24287 -0.016844 0.016236 0.006907 25.30067 5.28243 3.12514 -0.016844 -0.016236 0.006907 13.58714 5.28243 5.97959 0.016844 -0.016236 -0.006907 20.44771 5.83246 1.46010 -0.012910 0.004591 -0.008308 18.44010 5.83246 7.64463 0.012910 0.004591 0.008308 8.48492 2.17056 7.76236 0.012910 -0.004591 0.008308 10.49254 2.17056 1.57784 -0.012910 -0.004591 -0.008308 19.82634 2.18801 6.22066 -0.007619 -0.028845 -0.018836 19.06147 2.18801 2.88407 0.007619 -0.028845 0.018836 9.10629 5.81501 3.00181 0.007619 0.028845 0.018836 9.87117 5.81501 6.33839 -0.007619 0.028845 -0.018836 3.61429 3.00270 3.17744 -0.011868 0.011676 0.000717 15.36317 3.00270 6.16276 0.011868 0.011676 -0.000717 25.31834 5.00032 6.04503 0.011868 -0.011676 -0.000717 13.56947 5.00032 3.05970 -0.011868 -0.011676 0.000717 12.27802 -0.00000 7.92856 -0.002530 -0.000000 -0.013216 6.69944 -0.00000 1.41164 0.002530 0.000000 0.013216 1.73820 0.00000 2.08486 0.041448 -0.000000 0.027576 17.23926 -0.00000 7.25533 -0.041448 0.000000 -0.027576 0.34934 0.00000 2.80014 -0.019034 0.000000 0.039237 18.62812 -0.00000 6.54006 0.019034 -0.000000 -0.039237 10.92870 -0.00000 7.03269 0.002238 0.000000 0.014146 8.04876 -0.00000 2.30750 -0.002238 -0.000000 -0.014146 9.41675 -0.00000 7.39755 0.003771 0.000000 0.012184 9.56071 -0.00000 1.94265 -0.003771 -0.000000 -0.012184 4.24380 2.41869 6.83593 0.008444 0.010666 0.016084 14.73366 2.41869 2.50427 -0.008444 0.010666 -0.016084 24.68883 5.58433 2.38654 -0.008444 -0.010666 -0.016084 14.19898 5.58433 6.71819 0.008444 -0.010666 0.016084 3.10129 1.91852 5.85403 -0.007469 0.001535 0.004765 15.87616 1.91852 3.48617 0.007469 0.001535 -0.004765 25.83134 6.08450 3.36843 0.007469 -0.001535 -0.004765 13.05647 6.08450 5.73630 -0.007469 -0.001535 0.004765 21.33067 5.78357 1.01885 0.003898 0.000351 0.009607 17.55715 5.78357 8.08588 -0.003898 0.000351 -0.009607 7.60197 2.21945 8.20361 -0.003898 -0.000351 -0.009607 11.37549 2.21945 1.13658 0.003898 -0.000351 0.009607 20.64363 6.27699 2.32081 -0.000868 -0.010863 0.010858 18.24418 6.27699 6.78392 0.000868 -0.010863 -0.010858 8.28900 1.72604 6.90166 0.000868 0.010863 -0.010858 10.68845 1.72604 2.43854 -0.000868 0.010863 0.010858 20.49180 2.09995 5.51428 0.013584 0.018539 -0.011038 18.39601 2.09995 3.59046 -0.013584 0.018539 0.011038 8.44083 5.90307 3.70819 -0.013584 -0.018539 0.011038 10.53663 5.90307 5.63201 0.013584 -0.018539 -0.011038 20.16887 1.69117 7.00283 0.006633 0.017948 -0.009641 18.71894 1.69117 2.10190 -0.006633 0.017948 0.009641 8.76376 6.31185 2.21963 -0.006633 -0.017948 0.009641 10.21370 6.31185 7.12057 0.006633 -0.017948 -0.009641 3.68875 2.02038 3.08953 0.005219 -0.010189 0.001976 15.28871 2.02038 6.25066 -0.005219 -0.010189 -0.001976 25.24388 5.98264 6.13293 -0.005219 0.010189 -0.001976 13.64393 5.98264 2.97180 0.005219 0.010189 0.001976 22.68533 3.22427 2.47270 -0.000100 -0.011187 0.002215 16.20248 3.22427 6.63203 0.000100 -0.011187 -0.002215 6.24730 4.77875 6.74977 0.000100 0.011187 -0.002215 12.73015 4.77875 2.59043 -0.000100 0.011187 0.002215 13.22506 -0.00000 7.63287 0.011133 -0.000000 -0.011458 5.75240 -0.00000 1.70732 -0.011133 0.000000 0.011458 12.25489 -0.00000 8.90901 -0.000137 0.000000 0.005331 6.72257 -0.00000 0.43119 0.000137 -0.000000 -0.005331 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7213636280 eV energy without entropy= -689.7213636280 energy(sigma->0) = -689.72136363 d Force = 0.5701071E-03[ 0.517E-03, 0.624E-03] d Energy = 0.6133614E-03-0.433E-04 d Force = 0.9569557E+00[ 0.957E+00, 0.957E+00] d Ewald = 0.6732976E+00 0.284E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000613 1 .order -0.000601 -0.000653 -0.000550 (g-gl).g = 0.504E-02 g.g = 0.424E-02 gl.gl = 0.553E-02 g(Force) = 0.403E-02 g(Stress)= 0.211E-03 ortho =-0.778E-03 gamma = 0.91210 trial = 0.18498 opt step = 0.73990 (harmonic = 1.18186) maximal distance =0.00243294 next E = -689.722835 (d E = -0.00208) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2113762E-02 (-0.3041095E-01) number of electron 559.9999932 magnetization augmentation part 35.0923061 magnetization free energy = -0.677344566751E+03 energy without entropy= -0.677344566751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4120087E-03 (-0.6124185E-03) number of electron 559.9999932 magnetization augmentation part 35.0905610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0870 1.0870 free energy = -0.677344978760E+03 energy without entropy= -0.677344978760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.1059050E-03 (-0.1820067E-04) number of electron 559.9999932 magnetization augmentation part 35.0897233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5871 1.0490 2.1252 free energy = -0.677344872855E+03 energy without entropy= -0.677344872855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.3304910E-04 (-0.1445132E-04) number of electron 559.9999932 magnetization augmentation part 35.0897233 magnetization free energy = -0.677344839806E+03 energy without entropy= -0.677344839806E+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 -35.5063 2 -35.5063 3 -35.1495 4 -35.1495 5 -35.0417 6 -35.0417 7 -35.0417 8 -35.0417 9 -39.0901 10 -39.1752 11 -39.0459 12 -39.0459 13 -39.0341 14 -39.0341 15 -39.0341 16 -39.0341 17 -95.1211 18 -95.1211 19 -95.1211 20 -95.1211 21 -94.8615 22 -94.8615 23 -94.8615 24 -94.8615 25 -93.8688 26 -93.8688 27 -93.3574 28 -93.3574 29 -93.2235 30 -93.2235 31 -93.2235 32 -93.2235 33 -74.4263 34 -74.4263 35 -74.4263 36 -74.4263 37 -74.6200 38 -74.6200 39 -74.6200 40 -74.6200 41 -74.6102 42 -74.6102 43 -74.6102 44 -74.6102 45 -74.7952 46 -74.7952 47 -74.7952 48 -74.7952 49 -74.6012 50 -74.6012 51 -74.6012 52 -74.6012 53 -74.5115 54 -74.5114 55 -74.5115 56 -74.5114 57 -74.6945 58 -74.6945 59 -74.6945 60 -74.6945 61 -74.1846 62 -74.1846 63 -74.1846 64 -74.1846 65 -75.1966 66 -75.1966 67 -74.8585 68 -74.8585 69 -75.0890 70 -75.0890 71 -75.0890 72 -75.0890 73 -74.8702 74 -74.8702 75 -74.8702 76 -74.8702 77 -75.2782 78 -75.2782 79 -75.2782 80 -75.2782 81 -75.1357 82 -75.1357 83 -75.1357 84 -75.1357 85 -75.0480 86 -75.0480 87 -38.7206 88 -38.7206 89 -39.1012 90 -39.1012 91 -38.0209 92 -38.0209 93 -38.9439 94 -38.9439 95 -38.2522 96 -38.2522 97 -38.2522 98 -38.2522 99 -38.5607 100 -38.5607 101 -38.5607 102 -38.5607 103 -38.2838 104 -38.2840 105 -38.2838 106 -38.2840 107 -38.5043 108 -38.5043 109 -38.5043 110 -38.5043 111 -39.0462 112 -39.0461 113 -39.0462 114 -39.0461 115 -38.7210 116 -38.7209 117 -38.7210 118 -38.7209 119 -38.6287 120 -38.6287 121 -38.6287 122 -38.6287 123 -38.4880 124 -38.4881 125 -38.4880 126 -38.4881 127 -38.5664 128 -38.5664 129 -38.7207 130 -38.7207 E-fermi : -0.2364 XC(G=0): -8.5438 alpha+bet : -7.7296 Fermi energy: -0.2364473804 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2233 2.00000 2 -28.2233 2.00000 3 -27.8834 2.00000 4 -27.8834 2.00000 5 -27.7713 2.00000 6 -27.7713 2.00000 7 -27.7652 2.00000 8 -27.7651 2.00000 9 -23.5472 2.00000 10 -23.5381 2.00000 11 -23.4825 2.00000 12 -23.4793 2.00000 13 -23.2506 2.00000 14 -23.2449 2.00000 15 -23.1897 2.00000 16 -23.1852 2.00000 17 -20.0625 2.00000 18 -20.0392 2.00000 19 -19.9875 2.00000 20 -19.9695 2.00000 21 -19.9235 2.00000 22 -19.8985 2.00000 23 -19.8974 2.00000 24 -19.8970 2.00000 25 -19.8323 2.00000 26 -19.8167 2.00000 27 -19.8097 2.00000 28 -19.8075 2.00000 29 -19.7052 2.00000 30 -19.7013 2.00000 31 -19.6859 2.00000 32 -19.6827 2.00000 33 -19.6740 2.00000 34 -19.6549 2.00000 35 -19.6538 2.00000 36 -19.6462 2.00000 37 -19.4075 2.00000 38 -19.3611 2.00000 39 -19.3584 2.00000 40 -19.3501 2.00000 41 -19.3119 2.00000 42 -19.3116 2.00000 43 -19.3015 2.00000 44 -19.2950 2.00000 45 -19.2773 2.00000 46 -19.2738 2.00000 47 -19.2146 2.00000 48 -19.2054 2.00000 49 -19.1876 2.00000 50 -19.1428 2.00000 51 -19.0994 2.00000 52 -19.0800 2.00000 53 -19.0767 2.00000 54 -19.0643 2.00000 55 -19.0216 2.00000 56 -19.0186 2.00000 57 -19.0185 2.00000 58 -19.0028 2.00000 59 -18.9630 2.00000 60 -18.9388 2.00000 61 -18.9035 2.00000 62 -18.8764 2.00000 63 -13.5238 2.00000 64 -13.5223 2.00000 65 -12.9810 2.00000 66 -12.9746 2.00000 67 -12.9357 2.00000 68 -12.9324 2.00000 69 -12.8406 2.00000 70 -12.8373 2.00000 71 -11.7264 2.00000 72 -11.7264 2.00000 73 -11.7236 2.00000 74 -11.7219 2.00000 75 -11.6962 2.00000 76 -11.6961 2.00000 77 -11.4166 2.00000 78 -11.4135 2.00000 79 -11.3860 2.00000 80 -11.3826 2.00000 81 -11.3759 2.00000 82 -11.3753 2.00000 83 -11.3476 2.00000 84 -11.3404 2.00000 85 -11.3169 2.00000 86 -11.3122 2.00000 87 -11.2871 2.00000 88 -11.2835 2.00000 89 -11.2609 2.00000 90 -11.2575 2.00000 91 -11.2566 2.00000 92 -11.2560 2.00000 93 -11.2447 2.00000 94 -11.2435 2.00000 95 -9.5927 2.00000 96 -9.4234 2.00000 97 -9.3898 2.00000 98 -9.2531 2.00000 99 -9.2199 2.00000 100 -9.0149 2.00000 101 -9.0070 2.00000 102 -8.8540 2.00000 103 -8.1166 2.00000 104 -7.9903 2.00000 105 -7.9014 2.00000 106 -7.8563 2.00000 107 -7.8444 2.00000 108 -7.8223 2.00000 109 -7.7716 2.00000 110 -7.7647 2.00000 111 -7.7340 2.00000 112 -7.6552 2.00000 113 -7.6474 2.00000 114 -7.6206 2.00000 115 -7.5997 2.00000 116 -7.5709 2.00000 117 -7.5482 2.00000 118 -7.5186 2.00000 119 -7.4729 2.00000 120 -7.4669 2.00000 121 -7.4143 2.00000 122 -7.3372 2.00000 123 -7.3197 2.00000 124 -7.2068 2.00000 125 -7.1305 2.00000 126 -7.1240 2.00000 127 -7.0942 2.00000 128 -7.0239 2.00000 129 -6.9124 2.00000 130 -6.8803 2.00000 131 -6.7806 2.00000 132 -6.7718 2.00000 133 -6.7345 2.00000 134 -6.7208 2.00000 135 -6.6774 2.00000 136 -6.6282 2.00000 137 -6.5322 2.00000 138 -6.5144 2.00000 139 -6.5028 2.00000 140 -6.3902 2.00000 141 -6.3784 2.00000 142 -6.3667 2.00000 143 -6.2413 2.00000 144 -6.2338 2.00000 145 -6.0899 2.00000 146 -6.0881 2.00000 147 -5.8984 2.00000 148 -5.8590 2.00000 149 -5.4940 2.00000 150 -5.4566 2.00000 151 -5.3172 2.00000 152 -5.2958 2.00000 153 -5.0924 2.00000 154 -5.0567 2.00000 155 -5.0352 2.00000 156 -4.9753 2.00000 157 -4.9742 2.00000 158 -4.8117 2.00000 159 -4.7068 2.00000 160 -4.6869 2.00000 161 -4.6815 2.00000 162 -4.5848 2.00000 163 -4.5625 2.00000 164 -4.5157 2.00000 165 -4.4839 2.00000 166 -4.4521 2.00000 167 -4.2999 2.00000 168 -4.2855 2.00000 169 -3.9292 2.00000 170 -3.8546 2.00000 171 -3.8255 2.00000 172 -3.7784 2.00000 173 -3.7514 2.00000 174 -3.7264 2.00000 175 -3.6488 2.00000 176 -3.6183 2.00000 177 -3.6054 2.00000 178 -3.5794 2.00000 179 -3.5385 2.00000 180 -3.4875 2.00000 181 -3.4014 2.00000 182 -3.3992 2.00000 183 -3.3933 2.00000 184 -3.3724 2.00000 185 -3.3319 2.00000 186 -3.3161 2.00000 187 -3.2883 2.00000 188 -3.2591 2.00000 189 -3.2577 2.00000 190 -3.2325 2.00000 191 -3.1724 2.00000 192 -3.1287 2.00000 193 -3.1069 2.00000 194 -3.0827 2.00000 195 -3.0531 2.00000 196 -2.9755 2.00000 197 -2.9754 2.00000 198 -2.9561 2.00000 199 -2.9451 2.00000 200 -2.8897 2.00000 201 -2.8771 2.00000 202 -2.7975 2.00000 203 -2.7430 2.00000 204 -2.7335 2.00000 205 -2.7226 2.00000 206 -2.6960 2.00000 207 -2.6741 2.00000 208 -2.6556 2.00000 209 -2.5471 2.00000 210 -2.5295 2.00000 211 -2.4349 2.00000 212 -2.4055 2.00000 213 -2.3887 2.00000 214 -2.3878 2.00000 215 -2.3113 2.00000 216 -2.2991 2.00000 217 -2.2867 2.00000 218 -2.2403 2.00000 219 -2.2008 2.00000 220 -2.1438 2.00000 221 -2.0845 2.00000 222 -2.0821 2.00000 223 -2.0615 2.00000 224 -1.9407 2.00000 225 -1.9350 2.00000 226 -1.9213 2.00000 227 -1.9116 2.00000 228 -1.8887 2.00000 229 -1.6963 2.00000 230 -1.6927 2.00000 231 -1.6784 2.00000 232 -1.6630 2.00000 233 -1.6279 2.00000 234 -1.6249 2.00000 235 -1.5488 2.00000 236 -1.5207 2.00000 237 -1.4298 2.00000 238 -1.4187 2.00000 239 -1.4088 2.00000 240 -1.3433 2.00000 241 -1.3108 2.00000 242 -1.3103 2.00000 243 -1.3067 2.00000 244 -1.2998 2.00000 245 -1.2776 2.00000 246 -1.2302 2.00000 247 -1.2233 2.00000 248 -1.2026 2.00000 249 -1.2001 2.00000 250 -1.1678 2.00000 251 -1.1450 2.00000 252 -1.1186 2.00000 253 -1.1067 2.00000 254 -1.0812 2.00000 255 -1.0791 2.00000 256 -1.0666 2.00000 257 -1.0436 2.00000 258 -1.0398 2.00000 259 -1.0321 2.00000 260 -1.0204 2.00000 261 -0.9937 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-------------------------------------------------------------------------------------------------------- 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 -2.124 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 -16.292 0.000 -0.001 -0.001 -0.000 0.001 -16.542 -0.000 0.000 -16.291 -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 3.074 -0.031 -0.000 -1.099 0.034 0.000 -0.000 0.028 -0.013 -0.005 -0.024 0.011 -0.000 -0.031 3.210 0.000 0.034 -1.218 -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 -1.099 0.034 0.000 1.134 -0.036 -0.000 0.000 -0.023 0.014 0.004 0.024 0.002 0.000 0.034 -1.218 -0.000 -0.036 1.238 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 0.028 -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 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-0.00080 -14.96216 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.98315 -15.03043 -13.70411 -0.00000 -0.00000 0.45285 ------------------------------------------------------------------------------------- Total -0.22117 -0.65629 -0.26008 0.00000 -0.00000 0.29017 in kB -0.23249 -0.68987 -0.27339 0.00000 -0.00000 0.30502 external pressure = -0.40 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1524.19 direct lattice vectors reciprocal lattice vectors 19.908217947 -0.000000000 -0.234370998 0.050288143 -0.062472146 0.004895319 9.954108968 8.003566881 -0.117185494 0.000000000 0.124944292 -0.000000000 -0.932257326 0.000000000 9.576799956 0.001230691 -0.000000000 0.104538815 length of vectors 19.909597474 12.773218100 9.622068443 0.080346939 0.124944292 0.104546059 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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-0.00000 0.43203 -0.004345 0.000000 0.000027 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7222941875 eV energy without entropy= -689.7222941875 energy(sigma->0) = -689.72229419 d Force = 0.8981823E-03[ 0.246E-03, 0.155E-02] d Energy = 0.9305595E-03-0.324E-04 d Force = 0.2870302E+01[ 0.287E+01, 0.287E+01] d Ewald = 0.2019286E+01 0.851E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.1761371E-03 (-0.9081825E-02) number of electron 559.9999930 magnetization augmentation part 35.0885473 magnetization free energy = -0.677344696718E+03 energy without entropy= -0.677344696718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1337287E-03 (-0.2389049E-03) number of electron 559.9999930 magnetization augmentation part 35.0909666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 1.3371 free energy = -0.677344830447E+03 energy without entropy= -0.677344830447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3921684E-04 (-0.1347793E-04) number of electron 559.9999930 magnetization augmentation part 35.0909666 magnetization free energy = -0.677344791230E+03 energy without entropy= -0.677344791230E+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 -35.5049 2 -35.5049 3 -35.1481 4 -35.1481 5 -35.0414 6 -35.0414 7 -35.0414 8 -35.0414 9 -39.0920 10 -39.1762 11 -39.0438 12 -39.0438 13 -39.0342 14 -39.0342 15 -39.0342 16 -39.0342 17 -95.1217 18 -95.1217 19 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0.00000 328 8.3187 0.00000 329 8.3806 0.00000 330 8.4220 0.00000 331 8.4565 0.00000 332 8.4886 0.00000 333 8.5122 0.00000 334 8.5235 0.00000 335 8.5285 0.00000 336 8.5622 0.00000 337 8.6036 0.00000 338 8.6145 0.00000 339 8.7027 0.00000 340 8.7175 0.00000 341 8.7390 0.00000 342 8.7498 0.00000 343 8.7807 0.00000 344 8.7987 0.00000 345 8.8051 0.00000 346 8.8610 0.00000 347 8.8926 0.00000 348 8.9315 0.00000 349 8.9473 0.00000 350 9.0312 0.00000 351 9.0426 0.00000 352 9.0502 0.00000 k-point 2 : 0.5000 0.0000 -0.0000 band No. band energies occupation 1 -28.2219 2.00000 2 -28.2219 2.00000 3 -27.8820 2.00000 4 -27.8820 2.00000 5 -27.7709 2.00000 6 -27.7709 2.00000 7 -27.7648 2.00000 8 -27.7648 2.00000 9 -23.5486 2.00000 10 -23.5410 2.00000 11 -23.4854 2.00000 12 -23.4806 2.00000 13 -23.2583 2.00000 14 -23.2518 2.00000 15 -23.1966 2.00000 16 -23.1930 2.00000 17 -20.0596 2.00000 18 -20.0359 2.00000 19 -19.9862 2.00000 20 -19.9695 2.00000 21 -19.9190 2.00000 22 -19.9002 2.00000 23 -19.8956 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3.48737 -0.002036 0.005642 -0.010708 25.82764 6.08348 3.37066 -0.002036 -0.005642 -0.010708 13.05484 6.08348 5.73933 0.002036 -0.005642 0.010708 21.32710 5.78374 1.02248 0.004963 -0.000248 0.003131 17.55538 5.78374 8.08752 -0.004963 -0.000248 -0.003131 7.60182 2.21941 8.20423 -0.004963 0.000248 -0.003131 11.37354 2.21941 1.13918 0.004963 0.000248 0.003131 20.64038 6.27562 2.32419 -0.006615 -0.005147 0.008381 18.24210 6.27562 6.78580 0.006615 -0.005147 -0.008381 8.28854 1.72752 6.90251 0.006615 0.005147 -0.008381 10.68682 1.72752 2.44090 -0.006615 0.005147 0.008381 20.49030 2.10250 5.51572 0.009307 0.010648 0.002330 18.39218 2.10250 3.59428 -0.009307 0.010648 -0.002330 8.43863 5.90064 3.71098 -0.009307 -0.010648 -0.002330 10.53674 5.90064 5.63243 0.009307 -0.010648 0.002330 20.16665 1.69173 7.00509 0.013210 0.011324 -0.017543 18.71582 1.69173 2.10490 -0.013210 0.011324 0.017543 8.76227 6.31141 2.22161 -0.013210 -0.011324 0.017543 10.21310 6.31141 7.12180 0.013210 -0.011324 -0.017543 3.68905 2.01999 3.09058 0.002607 0.000824 0.002969 15.28632 2.01999 6.25283 -0.002607 0.000824 -0.002969 25.23987 5.98315 6.13612 -0.002607 -0.000824 -0.002969 13.64261 5.98315 2.97387 0.002607 -0.000824 0.002969 22.68148 3.22326 2.47540 -0.004532 -0.010427 -0.000364 16.20100 3.22326 6.63460 0.004532 -0.010427 0.000364 6.24744 4.77989 6.75131 0.004532 0.010427 0.000364 12.72793 4.77989 2.59210 -0.004532 0.010427 -0.000364 13.22450 -0.00000 7.63408 0.002755 -0.000000 -0.006073 5.75087 -0.00000 1.70933 -0.002755 0.000000 0.006073 12.25396 -0.00000 8.91093 0.003957 -0.000000 -0.003817 6.72141 -0.00000 0.43248 -0.003957 0.000000 0.003817 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7232287275 eV energy without entropy= -689.7232287275 energy(sigma->0) = -689.72322873 d Force = 0.8736790E-03[ 0.551E-03, 0.120E-02] d Energy = 0.9345400E-03-0.609E-04 d Force =-0.1779906E+01[-0.178E+01,-0.178E+01] d Ewald =-0.1075769E+01-0.704E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000935 1 .order -0.000933 -0.001269 -0.000597 (g-gl).g = 0.229E-02 g.g = 0.407E-02 gl.gl = 0.424E-02 g(Force) = 0.380E-02 g(Stress)= 0.266E-03 ortho = 0.407E-03 gamma = 0.53996 trial = 0.29596 opt step = 0.55855 (harmonic = 0.55855) maximal distance =0.00147982 next E = -689.723492 (d E = -0.00120) -------------------------------------------------------------------------------------------------------- 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 2.032 6.014 0.213 8.259 2 2.032 6.014 0.213 8.259 3 2.054 6.055 0.269 8.378 4 2.054 6.055 0.269 8.378 5 2.039 6.037 0.248 8.323 6 2.039 6.037 0.248 8.323 7 2.039 6.037 0.248 8.323 8 2.039 6.037 0.248 8.323 9 0.257 0.399 0.269 0.926 10 0.249 0.384 0.257 0.890 11 0.263 0.405 0.267 0.936 12 0.263 0.405 0.267 0.936 13 0.255 0.386 0.254 0.894 14 0.255 0.386 0.254 0.894 15 0.255 0.386 0.254 0.894 16 0.255 0.386 0.254 0.894 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 1.050 1.900 0.818 3.768 22 1.050 1.900 0.818 3.768 23 1.050 1.900 0.818 3.768 24 1.050 1.900 0.818 3.768 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 2.858 0.003 4.178 30 1.317 2.858 0.003 4.178 31 1.317 2.858 0.003 4.178 32 1.317 2.858 0.003 4.178 33 1.261 2.929 0.015 4.205 34 1.261 2.929 0.015 4.205 35 1.261 2.929 0.015 4.205 36 1.261 2.929 0.015 4.205 37 1.263 2.924 0.016 4.203 38 1.263 2.924 0.016 4.203 39 1.263 2.924 0.016 4.203 40 1.263 2.924 0.016 4.203 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 2.921 0.013 4.191 50 1.257 2.921 0.013 4.191 51 1.257 2.921 0.013 4.191 52 1.257 2.921 0.013 4.191 53 1.261 2.921 0.015 4.196 54 1.261 2.921 0.015 4.196 55 1.261 2.921 0.015 4.196 56 1.261 2.921 0.015 4.196 57 1.259 2.925 0.015 4.199 58 1.259 2.925 0.015 4.199 59 1.259 2.925 0.015 4.199 60 1.259 2.925 0.015 4.199 61 1.270 2.899 0.017 4.187 62 1.270 2.899 0.017 4.187 63 1.270 2.899 0.017 4.187 64 1.270 2.899 0.017 4.187 65 1.232 2.993 0.012 4.237 66 1.232 2.993 0.012 4.237 67 1.231 3.001 0.012 4.243 68 1.231 3.001 0.012 4.243 69 1.238 2.976 0.011 4.225 70 1.238 2.976 0.011 4.225 71 1.238 2.976 0.011 4.225 72 1.238 2.976 0.011 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 1.238 2.977 0.013 4.228 78 1.238 2.977 0.013 4.228 79 1.238 2.977 0.013 4.228 80 1.238 2.977 0.013 4.228 81 1.233 2.992 0.012 4.236 82 1.233 2.992 0.012 4.236 83 1.233 2.992 0.012 4.236 84 1.233 2.992 0.012 4.236 85 1.239 2.965 0.012 4.217 86 1.239 2.965 0.012 4.217 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 0.150 96 0.143 0.006 0.000 0.150 97 0.143 0.006 0.000 0.150 98 0.143 0.006 0.000 0.150 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 0.149 0.006 0.000 0.155 104 0.149 0.006 0.000 0.155 105 0.149 0.006 0.000 0.155 106 0.149 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 0.155 116 0.149 0.006 0.000 0.155 117 0.149 0.006 0.000 0.155 118 0.149 0.006 0.000 0.155 119 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 0.148 0.006 0.000 0.154 128 0.148 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 111.43 248.78 11.39 371.60 total amount of memory used by VASP MPI-rank0 530087. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 373108. kBytes fftplans : 9684. kBytes grid : 47542. kBytes one-center: 1054. kBytes wavefun : 68699. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 31147.279 User time (sec): 31135.231 System time (sec): 12.049 Elapsed time (sec): 31224.707 Maximum memory used (kb): 616352. Average memory used (kb): N/A Minor page faults: 1062347 Major page faults: 0 Voluntary context switches: 3319