vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.02.25 21:06:02 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = kainite_222_700_D2_0.02_e5 PREC = Normal ENCUT = 700 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE K_sv 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0005 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0011 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: kainite_222_700_D2_0.02_e5 positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.695 0.000 0.421- 48 2.91 45 2.91 57 2.93 60 2.93 32 3.27 29 3.27 28 3.31 26 3.35 17 3.56 20 3.56 9 4.04 4 4.26 2 0.305 0.000 0.579- 46 2.91 47 2.91 59 2.93 58 2.93 30 3.27 31 3.27 27 3.31 25 3.35 19 3.56 18 3.56 9 4.04 3 4.26 3 0.190 0.000 0.928- 64 2.85 61 2.85 52 2.85 49 2.85 27 3.18 31 3.19 30 3.19 25 3.27 23 3.45 22 3.45 10 3.92 2 4.26 6 4.30 7 4.30 4 0.810 0.000 0.072- 62 2.85 63 2.85 50 2.85 51 2.85 28 3.18 29 3.19 32 3.19 26 3.27 21 3.45 24 3.45 10 3.92 1 4.26 8 4.30 5 4.30 5 0.888 0.615 0.841- 41 2.85 61 2.86 83 2.88 63 2.88 33 2.89 69 2.96 57 3.00 29 3.13 85 3.18 22 3.45 17 3.52 11 3.69 7 4.00 14 4.03 4 4.30 6 0.497 0.615 0.159- 42 2.85 62 2.86 84 2.88 64 2.88 34 2.89 70 2.96 58 3.00 30 3.13 86 3.18 21 3.45 18 3.52 12 3.69 8 4.00 13 4.03 3 4.30 7 0.112 0.385 0.159- 43 2.85 63 2.86 81 2.88 61 2.88 35 2.89 71 2.96 59 3.00 31 3.13 86 3.18 24 3.45 19 3.52 11 3.69 5 4.00 16 4.03 3 4.30 8 0.503 0.385 0.841- 44 2.85 64 2.86 82 2.88 62 2.88 36 2.89 72 2.96 60 3.00 32 3.13 85 3.18 23 3.45 20 3.52 12 3.69 6 4.00 15 4.03 4 4.30 9 0.500 0.000 0.500- 67 2.03 68 2.03 47 2.09 45 2.09 46 2.09 48 2.09 1 4.04 2 4.04 10 0.000 0.000 0.000- 65 2.07 66 2.07 49 2.08 51 2.08 50 2.08 52 2.08 3 3.92 4 3.92 11 0.000 0.500 0.500- 81 2.05 83 2.05 69 2.07 71 2.07 57 2.10 59 2.10 5 3.69 7 3.69 12 0.500 0.500 0.500- 82 2.05 84 2.05 70 2.07 72 2.07 58 2.10 60 2.10 6 3.69 8 3.69 13 0.751 0.502 0.247- 34 2.04 73 2.07 37 2.08 78 2.08 53 2.11 42 2.13 6 4.03 14 0.747 0.502 0.753- 33 2.04 74 2.07 38 2.08 77 2.08 54 2.11 41 2.13 5 4.03 15 0.249 0.498 0.753- 36 2.04 75 2.07 39 2.08 80 2.08 55 2.11 44 2.13 8 4.03 16 0.253 0.498 0.247- 35 2.04 76 2.07 40 2.08 79 2.08 56 2.11 43 2.13 7 4.03 17 0.767 0.658 0.517- 41 1.48 37 1.48 57 1.49 45 1.51 5 3.52 1 3.56 18 0.575 0.658 0.483- 42 1.48 38 1.48 58 1.49 46 1.51 6 3.52 2 3.56 19 0.233 0.342 0.483- 43 1.48 39 1.48 59 1.49 47 1.51 7 3.52 2 3.56 20 0.425 0.342 0.517- 44 1.48 40 1.48 60 1.49 48 1.51 8 3.52 1 3.56 21 0.731 0.344 0.989- 62 1.47 34 1.49 54 1.49 50 1.52 6 3.45 4 3.45 22 0.925 0.344 0.011- 61 1.47 33 1.49 53 1.49 49 1.52 5 3.45 3 3.45 23 0.269 0.656 0.011- 64 1.47 36 1.49 56 1.49 52 1.52 8 3.45 3 3.45 24 0.075 0.656 0.989- 63 1.47 35 1.49 55 1.49 51 1.52 7 3.45 4 3.45 25 0.209 0.000 0.270- 3 3.27 2 3.35 26 0.791 0.000 0.730- 4 3.27 1 3.35 27 0.140 0.000 0.603- 3 3.18 2 3.31 28 0.860 0.000 0.397- 4 3.18 1 3.31 29 0.796 0.776 0.135- 5 3.13 4 3.19 1 3.27 30 0.428 0.776 0.865- 6 3.13 3 3.19 2 3.27 31 0.204 0.224 0.865- 7 3.13 3 3.19 2 3.27 32 0.572 0.224 0.135- 8 3.13 4 3.19 1 3.27 33 0.828 0.483 0.920- 22 1.49 14 2.04 5 2.89 34 0.688 0.483 0.080- 21 1.49 13 2.04 6 2.89 35 0.172 0.517 0.080- 24 1.49 16 2.04 7 2.89 36 0.312 0.517 0.920- 23 1.49 15 2.04 8 2.89 37 0.812 0.519 0.423- 17 1.48 13 2.08 38 0.669 0.519 0.577- 18 1.48 14 2.08 39 0.188 0.481 0.577- 19 1.48 15 2.08 40 0.331 0.481 0.423- 20 1.48 16 2.08 41 0.756 0.635 0.657- 17 1.48 14 2.13 5 2.85 42 0.609 0.635 0.343- 18 1.48 13 2.13 6 2.85 43 0.244 0.365 0.343- 19 1.48 16 2.13 7 2.85 44 0.391 0.365 0.657- 20 1.48 15 2.13 8 2.85 45 0.660 0.822 0.455- 17 1.51 9 2.09 1 2.91 46 0.518 0.822 0.545- 18 1.51 9 2.09 2 2.91 47 0.340 0.178 0.545- 19 1.51 9 2.09 2 2.91 48 0.482 0.178 0.455- 20 1.51 9 2.09 1 2.91 49 0.978 0.181 0.950- 22 1.52 10 2.08 3 2.85 50 0.841 0.181 0.050- 21 1.52 10 2.08 4 2.85 51 0.022 0.819 0.050- 24 1.52 10 2.08 4 2.85 52 0.159 0.819 0.950- 23 1.52 10 2.08 3 2.85 53 0.893 0.369 0.155- 22 1.49 13 2.11 54 0.738 0.369 0.845- 21 1.49 14 2.11 55 0.107 0.631 0.845- 24 1.49 15 2.11 56 0.262 0.631 0.155- 23 1.49 16 2.11 57 0.838 0.667 0.531- 17 1.49 11 2.10 1 2.93 5 3.00 58 0.495 0.667 0.469- 18 1.49 12 2.10 2 2.93 6 3.00 59 0.162 0.333 0.469- 19 1.49 11 2.10 2 2.93 7 3.00 60 0.505 0.333 0.531- 20 1.49 12 2.10 1 2.93 8 3.00 61 0.003 0.336 0.015- 22 1.47 3 2.85 5 2.86 7 2.88 62 0.661 0.336 0.985- 21 1.47 4 2.85 6 2.86 8 2.88 63 0.997 0.664 0.985- 24 1.47 4 2.85 7 2.86 5 2.88 64 0.339 0.664 0.015- 23 1.47 3 2.85 8 2.86 6 2.88 65 0.048 0.000 0.202- 89 0.97 87 0.98 10 2.07 66 0.952 0.000 0.798- 90 0.97 88 0.98 10 2.07 67 0.536 0.000 0.706- 93 0.97 91 1.00 9 2.03 68 0.464 0.000 0.294- 94 0.97 92 1.00 9 2.03 69 0.043 0.340 0.642- 99 0.99 95 1.01 11 2.07 5 2.96 70 0.617 0.340 0.358- 100 0.99 96 1.01 12 2.07 6 2.96 71 0.957 0.660 0.358- 101 0.99 97 1.01 11 2.07 7 2.96 72 0.383 0.660 0.642- 102 0.99 98 1.01 12 2.07 8 2.96 73 0.671 0.729 0.178- 103 0.99 107 0.99 13 2.07 74 0.600 0.729 0.822- 104 0.99 108 0.99 14 2.07 75 0.329 0.271 0.822- 105 0.99 109 0.99 15 2.07 76 0.400 0.271 0.178- 106 0.99 110 0.99 16 2.07 77 0.891 0.273 0.675- 111 0.97 115 0.99 14 2.08 78 0.836 0.273 0.325- 112 0.97 116 0.99 13 2.08 79 0.109 0.727 0.325- 113 0.97 117 0.99 16 2.08 80 0.164 0.727 0.675- 114 0.97 118 0.99 15 2.08 81 0.010 0.375 0.337- 123 0.99 119 0.99 11 2.05 7 2.88 82 0.615 0.375 0.663- 124 0.99 120 0.99 12 2.05 8 2.88 83 0.990 0.625 0.663- 125 0.99 121 0.99 11 2.05 5 2.88 84 0.385 0.625 0.337- 126 0.99 122 0.99 12 2.05 6 2.88 85 0.656 0.000 0.844- 129 0.98 127 0.99 8 3.18 5 3.18 86 0.344 0.000 0.156- 130 0.98 128 0.99 6 3.18 7 3.18 87 0.098 0.000 0.220- 65 0.98 88 0.902 0.000 0.780- 66 0.98 89 0.031 0.000 0.293- 65 0.97 90 0.969 0.000 0.707- 66 0.97 91 0.584 0.000 0.749- 67 1.00 92 0.416 0.000 0.251- 68 1.00 93 0.510 0.000 0.785- 67 0.97 94 0.490 0.000 0.215- 68 0.97 95 0.096 0.302 0.720- 69 1.01 96 0.602 0.302 0.280- 70 1.01 97 0.904 0.698 0.280- 71 1.01 98 0.398 0.698 0.720- 72 1.01 99 0.065 0.240 0.616- 69 0.99 100 0.695 0.240 0.384- 70 0.99 101 0.935 0.760 0.384- 71 0.99 102 0.305 0.760 0.616- 72 0.99 103 0.716 0.723 0.133- 73 0.99 104 0.561 0.723 0.867- 74 0.99 105 0.284 0.277 0.867- 75 0.99 106 0.439 0.277 0.133- 76 0.99 107 0.657 0.784 0.268- 73 0.99 108 0.559 0.784 0.732- 74 0.99 109 0.343 0.216 0.732- 75 0.99 110 0.441 0.216 0.268- 76 0.99 111 0.926 0.263 0.602- 77 0.97 112 0.811 0.263 0.398- 78 0.97 113 0.074 0.737 0.398- 79 0.97 114 0.189 0.737 0.602- 80 0.97 115 0.943 0.211 0.757- 77 0.99 116 0.846 0.211 0.243- 78 0.99 117 0.057 0.789 0.243- 79 0.99 118 0.154 0.789 0.757- 80 0.99 119 0.074 0.252 0.328- 81 0.99 120 0.673 0.252 0.672- 82 0.99 121 0.926 0.748 0.672- 83 0.99 122 0.327 0.748 0.328- 84 0.99 123 0.951 0.403 0.287- 81 0.99 124 0.646 0.403 0.713- 82 0.99 125 0.049 0.597 0.713- 83 0.99 126 0.354 0.597 0.287- 84 0.99 127 0.702 0.000 0.814- 85 0.99 128 0.298 0.000 0.186- 86 0.99 129 0.660 0.000 0.947- 85 0.98 130 0.340 0.000 0.053- 86 0.98 LATTYP: Found a base centered monoclinic cell. ALAT = 19.9084802291 B/A-ratio = 0.8039937864 C/A-ratio = 0.4833138168 COS(beta) = -0.1084970737 Lattice vectors: A1 = ( 9.9535559300, -8.0031472000, -0.1167073600) A2 = ( 9.9535559300, 8.0031472000, -0.1167073500) A3 = ( -0.9317452200, 0.0000000000, 9.5768248000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry C_2h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry C_2h. Subroutine INISYM returns: Found 4 space group operations (whereof 4 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1524.0348 direct lattice vectors reciprocal lattice vectors 19.907111860 0.000000000 -0.233414710 0.050290674 -0.062475422 0.004892863 9.953555930 8.003147200 -0.116707350 0.000000000 0.124950844 0.000000000 -0.931745220 0.000000000 9.576824800 0.001225728 -0.000000000 0.104537995 length of vectors 19.908480229 12.772519773 9.622043567 0.080350920 0.124950844 0.104545181 position of ions in fractional coordinates (direct lattice) 0.695451730 0.000000000 0.420963490 0.304548270 0.000000000 0.579036510 0.189938990 0.000000000 0.928493790 0.810061010 0.000000000 0.071506210 0.887727460 0.615423580 0.841143060 0.496848960 0.615423580 0.158856940 0.112272540 0.384576420 0.158856940 0.503151040 0.384576420 0.841143060 0.500000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.500000000 0.750963840 0.501612230 0.247212840 0.747423930 0.501612230 0.752787160 0.249036160 0.498387770 0.752787160 0.252576070 0.498387770 0.247212840 0.767307290 0.657790960 0.517333050 0.574901760 0.657790960 0.482666950 0.232692710 0.342209040 0.482666950 0.425098240 0.342209040 0.517333050 0.730626260 0.343917800 0.988775660 0.925455940 0.343917800 0.011224340 0.269373740 0.656082200 0.011224340 0.074544060 0.656082200 0.988775660 0.209441240 0.000000000 0.269818890 0.790558760 0.000000000 0.730181110 0.140146760 0.000000000 0.602865960 0.859853240 0.000000000 0.397134040 0.796317900 0.775772780 0.134724640 0.427909320 0.775772780 0.865275360 0.203682100 0.224227220 0.865275360 0.572090680 0.224227220 0.134724640 0.828456940 0.483201170 0.919704630 0.688341880 0.483201170 0.080295370 0.171543060 0.516798830 0.080295370 0.311658120 0.516798830 0.919704630 0.812009700 0.519257470 0.423420570 0.668732830 0.519257470 0.576579430 0.187990300 0.480742530 0.576579430 0.331267170 0.480742530 0.423420570 0.755867970 0.634812240 0.656895090 0.609319790 0.634812240 0.343104910 0.244132030 0.365187760 0.343104910 0.390680210 0.365187760 0.656895090 0.660193590 0.821746590 0.454854310 0.518059810 0.821746590 0.545145690 0.339806410 0.178253410 0.545145690 0.481940190 0.178253410 0.454854310 0.977580000 0.181465990 0.950243530 0.840954010 0.181465990 0.049756470 0.022420000 0.818534010 0.049756470 0.159045990 0.818534010 0.950243530 0.892647730 0.369108310 0.154531070 0.738243960 0.369108310 0.845468930 0.107352270 0.630891690 0.845468930 0.261756040 0.630891690 0.154531070 0.838093110 0.666825270 0.530594900 0.495081620 0.666825270 0.469405100 0.161906890 0.333174730 0.469405100 0.504918380 0.333174730 0.530594900 0.003398080 0.336034320 0.014871080 0.660567600 0.336034320 0.985128920 0.996601920 0.663965680 0.985128920 0.339432400 0.663965680 0.014871080 0.047984180 0.000000000 0.202222400 0.952015820 0.000000000 0.797777600 0.536009520 0.000000000 0.705618560 0.463990480 0.000000000 0.294381440 0.042532740 0.340044290 0.642017640 0.617422970 0.340044290 0.357982360 0.957467260 0.659955710 0.357982360 0.382577030 0.659955710 0.642017640 0.670866500 0.728817300 0.177957240 0.600316200 0.728817300 0.822042760 0.329133500 0.271182700 0.822042760 0.399683800 0.271182700 0.177957240 0.890807000 0.273133040 0.674690490 0.836059960 0.273133040 0.325309510 0.109193000 0.726866960 0.325309510 0.163940040 0.726866960 0.674690490 0.009693040 0.375168110 0.336708900 0.615138860 0.375168110 0.663291100 0.990306960 0.624831890 0.663291100 0.384861140 0.624831890 0.336708900 0.656237010 0.000000000 0.844066490 0.343762990 0.000000000 0.155933510 0.097589560 0.000000000 0.220384210 0.902410440 0.000000000 0.779615790 0.031233710 0.000000000 0.293370370 0.968766290 0.000000000 0.706629630 0.583955040 0.000000000 0.748879860 0.416044960 0.000000000 0.251120140 0.509794470 0.000000000 0.785081860 0.490205530 0.000000000 0.214918140 0.095698640 0.302430730 0.720098440 0.601870630 0.302430730 0.279901560 0.904301360 0.697569270 0.279901560 0.398129370 0.697569270 0.720098440 0.064686570 0.239863780 0.615979890 0.695449650 0.239863780 0.384020110 0.935313430 0.760136220 0.384020110 0.304550350 0.760136220 0.615979890 0.716215520 0.722683100 0.133028900 0.561101400 0.722683100 0.866971100 0.283784480 0.277316900 0.866971100 0.438898600 0.277316900 0.133028900 0.657318310 0.784144570 0.268266020 0.558537120 0.784144570 0.731733980 0.342681690 0.215855430 0.731733980 0.441462880 0.215855430 0.268266020 0.926103610 0.262709610 0.601717830 0.811186770 0.262709610 0.398282170 0.073896390 0.737290390 0.398282170 0.188813230 0.737290390 0.601717830 0.942777780 0.211383610 0.757017010 0.845838610 0.211383610 0.242982990 0.057222220 0.788616390 0.242982990 0.154161390 0.788616390 0.757017010 0.074446670 0.252399960 0.327604950 0.673153370 0.252399960 0.672395050 0.925553330 0.747600040 0.672395050 0.326846630 0.747600040 0.327604950 0.951404230 0.402749150 0.286574350 0.645846620 0.402749150 0.713425650 0.048595770 0.597250850 0.713425650 0.354153380 0.597250850 0.286574350 0.702421560 0.000000000 0.814261460 0.297578440 0.000000000 0.185738540 0.659859640 0.000000000 0.946551100 0.340140360 0.000000000 0.053448900 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 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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) 0.025145337 -0.031237711 0.002446432 0.500000000 0.000000000 0.000000000 0.000000000 0.062475422 0.000000000 0.000000000 0.500000000 0.000000000 0.000612864 -0.000000000 0.052268998 0.000000000 0.000000000 0.500000000 Length of vectors 0.040175460 0.062475422 0.052272591 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 6 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 -0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 -0.000000 0.500000 2.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.025145 -0.031238 0.002446 2.000000 0.000000 0.062475 0.000000 1.000000 0.000613 -0.000000 0.052269 1.000000 0.025758 -0.031238 0.054715 2.000000 0.000613 0.062475 0.052269 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 352 number of dos NEDOS = 301 number of ions NIONS = 130 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = 752640 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 23183 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, 10.93, 11.06 a.u. NGXF,Y,Z is equivalent to a cutoff of 23.38, 21.87, 22.12 a.u. SYSTEM = kainite_222_700_D2_0.02_e5 POSCAR = kainite_222_700_D2_0.02_e5 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = 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 27.55 20.76*2*pi/ulx,y,z ENINI = 700.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.906E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 39.10 24.30 32.07 35.45 16.00 1.00 Ionic Valenz ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 560.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.71E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.72 79.11 Fermi-wavevector in a.u.,A,eV,Ry = 1.172571 2.215838 18.706965 1.374923 Thomas-Fermi vector in A = 2.308998 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 72 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 1524.03 direct lattice vectors reciprocal lattice vectors 19.907111860 0.000000000 -0.233414710 0.050290674 -0.062475422 0.004892863 9.953555930 8.003147200 -0.116707350 0.000000000 0.124950844 0.000000000 -0.931745220 0.000000000 9.576824800 0.001225728 -0.000000000 0.104537995 length of vectors 19.908480229 12.772519773 9.622043567 0.080350920 0.124950844 0.104545181 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02514534 -0.03123771 0.00244643 0.250 0.00000000 0.06247542 0.00000000 0.125 0.00061286 -0.00000000 0.05226900 0.125 0.02575820 -0.03123771 0.05471543 0.250 0.00061286 0.06247542 0.05226900 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 -0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 -0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.69545173 0.00000000 0.42096349 0.30454827 0.00000000 0.57903651 0.18993899 0.00000000 0.92849379 0.81006101 0.00000000 0.07150621 0.88772746 0.61542358 0.84114306 0.49684896 0.61542358 0.15885694 0.11227254 0.38457642 0.15885694 0.50315104 0.38457642 0.84114306 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75096384 0.50161223 0.24721284 0.74742393 0.50161223 0.75278716 0.24903616 0.49838777 0.75278716 0.25257607 0.49838777 0.24721284 0.76730729 0.65779096 0.51733305 0.57490176 0.65779096 0.48266695 0.23269271 0.34220904 0.48266695 0.42509824 0.34220904 0.51733305 0.73062626 0.34391780 0.98877566 0.92545594 0.34391780 0.01122434 0.26937374 0.65608220 0.01122434 0.07454406 0.65608220 0.98877566 0.20944124 0.00000000 0.26981889 0.79055876 0.00000000 0.73018111 0.14014676 0.00000000 0.60286596 0.85985324 0.00000000 0.39713404 0.79631790 0.77577278 0.13472464 0.42790932 0.77577278 0.86527536 0.20368210 0.22422722 0.86527536 0.57209068 0.22422722 0.13472464 0.82845694 0.48320117 0.91970463 0.68834188 0.48320117 0.08029537 0.17154306 0.51679883 0.08029537 0.31165812 0.51679883 0.91970463 0.81200970 0.51925747 0.42342057 0.66873283 0.51925747 0.57657943 0.18799030 0.48074253 0.57657943 0.33126717 0.48074253 0.42342057 0.75586797 0.63481224 0.65689509 0.60931979 0.63481224 0.34310491 0.24413203 0.36518776 0.34310491 0.39068021 0.36518776 0.65689509 0.66019359 0.82174659 0.45485431 0.51805981 0.82174659 0.54514569 0.33980641 0.17825341 0.54514569 0.48194019 0.17825341 0.45485431 0.97758000 0.18146599 0.95024353 0.84095401 0.18146599 0.04975647 0.02242000 0.81853401 0.04975647 0.15904599 0.81853401 0.95024353 0.89264773 0.36910831 0.15453107 0.73824396 0.36910831 0.84546893 0.10735227 0.63089169 0.84546893 0.26175604 0.63089169 0.15453107 0.83809311 0.66682527 0.53059490 0.49508162 0.66682527 0.46940510 0.16190689 0.33317473 0.46940510 0.50491838 0.33317473 0.53059490 0.00339808 0.33603432 0.01487108 0.66056760 0.33603432 0.98512892 0.99660192 0.66396568 0.98512892 0.33943240 0.66396568 0.01487108 0.04798418 0.00000000 0.20222240 0.95201582 0.00000000 0.79777760 0.53600952 0.00000000 0.70561856 0.46399048 0.00000000 0.29438144 0.04253274 0.34004429 0.64201764 0.61742297 0.34004429 0.35798236 0.95746726 0.65995571 0.35798236 0.38257703 0.65995571 0.64201764 0.67086650 0.72881730 0.17795724 0.60031620 0.72881730 0.82204276 0.32913350 0.27118270 0.82204276 0.39968380 0.27118270 0.17795724 0.89080700 0.27313304 0.67469049 0.83605996 0.27313304 0.32530951 0.10919300 0.72686696 0.32530951 0.16394004 0.72686696 0.67469049 0.00969304 0.37516811 0.33670890 0.61513886 0.37516811 0.66329110 0.99030696 0.62483189 0.66329110 0.38486114 0.62483189 0.33670890 0.65623701 0.00000000 0.84406649 0.34376299 0.00000000 0.15593351 0.09758956 0.00000000 0.22038421 0.90241044 0.00000000 0.77961579 0.03123371 0.00000000 0.29337037 0.96876629 0.00000000 0.70662963 0.58395504 0.00000000 0.74887986 0.41604496 0.00000000 0.25112014 0.50979447 0.00000000 0.78508186 0.49020553 0.00000000 0.21491814 0.09569864 0.30243073 0.72009844 0.60187063 0.30243073 0.27990156 0.90430136 0.69756927 0.27990156 0.39812937 0.69756927 0.72009844 0.06468657 0.23986378 0.61597989 0.69544965 0.23986378 0.38402011 0.93531343 0.76013622 0.38402011 0.30455035 0.76013622 0.61597989 0.71621552 0.72268310 0.13302890 0.56110140 0.72268310 0.86697110 0.28378448 0.27731690 0.86697110 0.43889860 0.27731690 0.13302890 0.65731831 0.78414457 0.26826602 0.55853712 0.78414457 0.73173398 0.34268169 0.21585543 0.73173398 0.44146288 0.21585543 0.26826602 0.92610361 0.26270961 0.60171783 0.81118677 0.26270961 0.39828217 0.07389639 0.73729039 0.39828217 0.18881323 0.73729039 0.60171783 0.94277778 0.21138361 0.75701701 0.84583861 0.21138361 0.24298299 0.05722222 0.78861639 0.24298299 0.15416139 0.78861639 0.75701701 0.07444667 0.25239996 0.32760495 0.67315337 0.25239996 0.67239505 0.92555333 0.74760004 0.67239505 0.32684663 0.74760004 0.32760495 0.95140423 0.40274915 0.28657435 0.64584662 0.40274915 0.71342565 0.04859577 0.59725085 0.71342565 0.35415338 0.59725085 0.28657435 0.70242156 0.00000000 0.81426146 0.29757844 0.00000000 0.18573854 0.65985964 0.00000000 0.94655110 0.34014036 0.00000000 0.05344890 position of ions in cartesian coordinates (Angst): 13.45220466 0.00000000 3.86916493 5.52316198 0.00000000 5.47424516 2.91601707 0.00000000 8.84768780 16.05934957 0.00000000 0.49572229 23.01401185 4.92532550 7.77644661 15.86846665 4.92532550 1.33354877 5.91491072 3.07782170 1.45025613 13.06045592 3.07782170 7.89315397 9.48768332 0.00000000 4.67170505 0.00000000 0.00000000 0.00000000 4.51090536 4.00157360 4.73005873 14.46446129 4.00157360 4.61335137 19.71200717 4.01447651 2.13368622 19.17047133 4.01447651 6.97630917 9.21691540 3.98867069 7.09301652 9.75845124 3.98867069 2.25039357 21.34020857 5.26439788 4.69853813 17.54227013 5.26439788 4.41145725 7.58871400 2.73874932 4.52816461 11.38665244 2.73874932 4.81524549 17.04657675 2.75242478 9.25865461 21.83590175 2.75242478 -0.14865923 11.88234582 5.25072242 -0.03195187 7.09302082 5.25072242 9.37536197 3.91796773 0.00000000 2.53512157 15.05739891 0.00000000 6.80828852 2.22819975 0.00000000 5.74082936 16.74716689 0.00000000 3.60258073 23.44855823 6.20862375 1.01382358 15.43392027 6.20862375 8.09617181 5.48036434 1.79452345 8.21287916 13.49500230 1.79452345 1.13053093 20.44482445 3.86713009 8.55808294 18.43765385 3.86713009 0.55191244 8.48409812 4.13601711 0.66861980 10.49126872 4.13601711 8.67479030 20.93870611 4.15569397 3.80488844 17.94377239 4.15569397 5.30510694 7.99021646 3.84745323 5.42181430 10.98515018 3.84745323 3.92159580 20.75372851 5.08049580 6.04045123 18.12874999 5.08049580 3.06954415 8.17519406 2.92265140 3.18625151 10.80017258 2.92265140 6.15715859 20.89803996 6.57655892 4.10605727 17.98443834 6.57655892 5.00393812 8.03088261 1.42658828 5.12064547 10.94448423 1.42658828 4.22276462 20.38164143 1.45229903 8.85095584 18.50083707 1.45229903 0.25903954 8.54728114 6.55084817 0.37574690 10.42808550 6.55084817 8.96766320 21.29999483 2.95402814 1.22848222 17.58248367 2.95402814 7.88151316 7.62892774 5.04911906 7.99822052 11.34643890 5.04911906 1.34518958 22.82691665 5.33670079 4.80796773 16.05556185 5.33670079 4.30202766 6.10200592 2.66644641 4.41873501 12.87336072 2.66644641 4.92467508 3.39852630 2.68933213 0.10240689 15.57684034 2.68933213 9.24100320 25.53039627 5.31381507 9.12429585 13.35208223 5.31381507 -0.01430046 0.76680668 0.00000000 1.92544828 18.20855996 0.00000000 7.41796181 10.01294475 0.00000000 6.63247282 8.96242189 0.00000000 2.71093727 3.63315700 2.72142451 6.09887702 15.34220964 2.72142451 3.24453307 25.29576557 5.28172269 3.12782572 13.58671293 5.28172269 5.98216967 20.44352741 5.83283213 1.46261686 18.43895109 5.83283213 7.64737852 8.48539516 2.17031507 7.76408588 10.48997148 2.17031507 1.57932422 19.82339995 2.18592392 6.22158853 19.05907855 2.18592392 2.88840686 9.10552262 5.81722328 3.00511421 9.86984402 5.81722328 6.33829588 3.61349029 3.00252561 3.17855477 15.36187655 3.00252561 6.16485532 25.31543228 5.00062159 6.04814797 13.56704602 5.00062159 3.06184742 12.27732865 0.00000000 7.93030152 6.69803799 0.00000000 1.41310857 1.73738435 0.00000000 2.08780213 17.23798229 0.00000000 7.25560796 0.34842652 0.00000000 2.80226623 18.62694012 0.00000000 6.54114386 10.92709307 0.00000000 7.03558752 8.04827357 0.00000000 2.30782257 9.41703927 0.00000000 7.39959790 9.55832737 0.00000000 1.94381219 4.24439644 2.42039765 6.83862324 14.73097020 2.42039765 2.50478685 24.68452613 5.58274955 2.38807950 14.19795237 5.58274955 6.72191589 3.10128402 1.91966514 5.85603882 15.87408262 1.91966514 3.48737127 25.82763855 6.08348206 3.37066392 13.05483995 6.08348206 5.73933147 21.32710009 5.78373923 1.02247680 17.55537881 5.78373923 8.08751858 7.60182248 2.21940797 8.20422594 11.37354376 2.21940797 1.13918416 20.64038038 6.27562442 2.32419348 18.24209812 6.27562442 6.78580191 8.28854219 1.72752278 6.90250926 10.68682445 1.72752278 2.44090083 20.49029524 2.10250368 5.51571989 18.39218306 2.10250368 3.59427550 8.43862733 5.90064352 3.71098285 10.53673951 5.90064352 5.63242724 20.16665433 1.69173415 7.00509105 18.71582417 1.69173415 2.10490433 8.76226824 6.31141305 2.22161169 10.21309840 6.31141305 7.12179841 3.68905096 2.01999403 3.09058133 15.28631568 2.01999403 6.25282876 25.23987161 5.98315317 6.13612141 13.64260689 5.98315317 2.97387398 22.68148234 3.22326073 2.47539681 16.20099616 3.22326073 6.63459857 6.24744023 4.77988647 6.75130593 12.72792641 4.77988647 2.59210417 13.22450034 0.00000000 7.63408382 5.75086630 0.00000000 1.70932627 12.25395520 0.00000000 8.91093310 6.72141144 0.00000000 0.43247699 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 64089 k-point 2 : 0.5000 0.0000-0.0000 plane waves: 64066 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 64120 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 64132 k-point 5 : 0.5000-0.0000 0.5000 plane waves: 64098 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 64042 maximum and minimum number of plane-waves per node : 64132 64042 maximum number of plane-waves: 64132 maximum index in each direction: IXMAX= 42 IYMAX= 27 IZMAX= 20 IXMIN= -43 IYMIN= -28 IZMIN= -21 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults 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 530747. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 373667. kBytes fftplans : 9684. kBytes grid : 47542. kBytes one-center: 1054. kBytes wavefun : 68800. 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 766 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.154 Maximum number of real-space cells 3x 4x 3 Maximum number of reciprocal cells 4x 3x 2 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4802714E+04 (-0.3314703E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -13313.70538423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.11976313 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.01796935 eigenvalues EBANDS = -361.04771858 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4802.71427229 eV energy without entropy = 4802.73224164 energy(sigma->0) = 4802.72325697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5116599E+04 (-0.4989810E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -13313.70538423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.11976313 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5477.66509214 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -313.88513192 eV energy without entropy = -313.88513192 energy(sigma->0) = -313.88513192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) :-0.4288510E+03 (-0.4270394E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -13313.70538423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.11976313 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5906.51610041 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -742.73614019 eV energy without entropy = -742.73614019 energy(sigma->0) = -742.73614019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) :-0.1077679E+02 (-0.1074287E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -13313.70538423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.11976313 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5917.29289437 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -753.51293415 eV energy without entropy = -753.51293415 energy(sigma->0) = -753.51293415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.5172403E+00 (-0.5170188E+00) number of electron 559.9999916 magnetization augmentation part 42.6112418 magnetization Broyden mixing: rms(total) = 0.12643E+02 rms(broyden)= 0.12643E+02 rms(prec ) = 0.13171E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -13313.70538423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1784.11976313 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5917.81013462 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -754.03017440 eV energy without entropy = -754.03017440 energy(sigma->0) = -754.03017440 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7698865E+02 (-0.3229369E+02) number of electron 559.9999931 magnetization augmentation part 35.2259293 magnetization Broyden mixing: rms(total) = 0.67866E+01 rms(broyden)= 0.67865E+01 rms(prec ) = 0.68345E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6348 1.6348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -14152.47486763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1843.26347945 PAW double counting = 41196.56848734 -40836.81537295 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5038.59403135 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.04151964 eV energy without entropy = -677.04151964 energy(sigma->0) = -677.04151964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3381562E+00 (-0.2089534E+01) number of electron 559.9999931 magnetization augmentation part 34.9484981 magnetization Broyden mixing: rms(total) = 0.16323E+01 rms(broyden)= 0.16323E+01 rms(prec ) = 0.16720E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 1.1016 1.8373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -14305.37039769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.70131147 PAW double counting = 57967.44240632 -57609.73315713 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4895.43062428 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.37967580 eV energy without entropy = -677.37967580 energy(sigma->0) = -677.37967580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.8762397E-01 (-0.1168293E+00) number of electron 559.9999930 magnetization augmentation part 35.1867860 magnetization Broyden mixing: rms(total) = 0.37684E+00 rms(broyden)= 0.37684E+00 rms(prec ) = 0.40871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5069 1.0641 1.3055 2.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1133.00089604 Ewald energy TEWEN = -20596.15504875 -Hartree energ DENC = -14329.56008089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1856.82849054 PAW double counting = 62703.27709494 -62346.65893988 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4872.18940205 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -677.29205183 eV energy without entropy = -677.29205183 energy(sigma->0) = -677.29205183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) ---------------------------------------