vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 10:41:33 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title 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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.323 0.594 0.616- 39 1.61 51 1.63 99 1.63 94 1.63 11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.841 0.539- 51 1.61 57 1.62 55 1.62 59 1.63 15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.835 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.811 0.657 0.653- 92 1.63 97 1.65 82 1.67 62 1.68 25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.837 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.963 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.539 0.227 0.652- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.579 0.514 0.717- 95 1.66 100 1.67 92 1.68 101 1.74 94 2.09 32 0.068 0.017 0.103- 102 1.00 11 1.61 33 0.078 0.031 0.439- 12 1.62 1 1.63 34 0.298 0.243 0.268- 2 1.63 6 1.63 35 0.302 0.188 0.553- 3 1.64 7 1.65 36 0.151 0.271 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.356 0.439 0.595- 10 1.61 7 1.63 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.67 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.60 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.67 48 0.047 0.522 0.110- 104 1.00 4 1.61 49 0.067 0.529 0.431- 5 1.63 8 1.63 50 0.305 0.744 0.268- 9 1.63 13 1.63 51 0.378 0.690 0.564- 14 1.61 10 1.63 52 0.162 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.780 0.412- 12 1.62 8 1.62 54 0.418 0.994 0.268- 2 1.63 13 1.63 55 0.374 0.945 0.592- 3 1.62 14 1.62 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.62 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.184 0.864 0.520- 12 1.63 14 1.63 60 0.273 0.579 0.358- 8 1.63 9 1.63 61 0.025 0.644 0.327- 23 1.62 8 1.62 62 0.919 0.538 0.679- 29 1.66 24 1.68 63 0.554 0.990 0.105- 106 1.00 25 1.61 64 0.572 0.082 0.442- 26 1.62 15 1.63 65 0.814 0.197 0.257- 16 1.62 20 1.62 66 0.783 0.201 0.556- 21 1.64 17 1.64 67 0.647 0.239 0.108- 107 0.97 18 1.67 68 0.655 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.920 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.943 0.328 0.487- 21 1.57 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.437 0.514- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.665 0.109 0.653- 17 1.65 30 1.68 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.393 0.150 0.663- 30 1.63 3 1.64 79 0.551 0.491 0.106- 108 1.00 18 1.61 80 0.584 0.581 0.438- 19 1.62 22 1.62 81 0.823 0.698 0.252- 23 1.62 27 1.63 82 0.829 0.717 0.587- 28 1.66 24 1.67 83 0.651 0.738 0.108- 109 0.97 25 1.66 84 0.645 0.833 0.411- 26 1.62 22 1.62 85 0.886 0.947 0.282- 16 1.62 27 1.63 86 0.882 0.979 0.594- 17 1.66 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.69 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.660 0.590 0.662- 24 1.63 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.411 0.602 0.675- 117 1.01 10 1.63 31 2.09 95 0.543 0.356 0.695- 30 1.61 31 1.66 96 0.541 0.274 0.584- 110 0.98 30 1.66 97 0.832 0.782 0.700- 112 0.97 24 1.65 98 0.120 0.367 0.673- 113 0.98 29 1.62 99 0.168 0.648 0.628- 114 0.97 10 1.63 100 0.695 0.483 0.767- 115 0.97 31 1.67 101 0.471 0.596 0.765- 116 0.98 31 1.74 102 0.100 0.114 0.108- 32 1.00 103 0.196 0.300 0.073- 36 0.97 104 0.092 0.614 0.110- 48 1.00 105 0.206 0.790 0.071- 52 0.97 106 0.589 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.589 0.586 0.109- 79 1.00 109 0.691 0.764 0.071- 83 0.97 110 0.613 0.228 0.561- 96 0.98 111 0.081 0.015 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.148 0.271 0.674- 98 0.98 114 0.115 0.614 0.660- 99 0.97 115 0.781 0.532 0.765- 100 0.97 116 0.508 0.604 0.804- 101 0.98 117 0.386 0.641 0.713- 94 1.01 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) 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 simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . 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 simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.124541830 0.129961410 0.386084840 0.370210980 0.123859960 0.307220580 0.303657630 0.089589520 0.609474540 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342766420 0.348046640 0.536919720 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.323400730 0.593500790 0.615644640 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342717260 0.840542680 0.539329720 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.810730190 0.123641330 0.617416230 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834963440 0.353420360 0.536155050 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.811284360 0.657293460 0.652953590 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837289460 0.855160690 0.545403830 0.963317400 0.387197780 0.650896280 0.539026900 0.227298000 0.651621640 0.579083790 0.514298790 0.716612910 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.302099610 0.188010610 0.552940130 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.356259570 0.439182310 0.595192720 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195591660 0.407404740 0.513580470 0.263719420 0.072158670 0.356370560 0.151448210 0.071812650 0.637213140 0.010392970 0.146599630 0.336202620 0.896343720 0.231024150 0.658468090 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.378276150 0.689654680 0.563643190 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374367090 0.945260710 0.591625730 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183759450 0.863908250 0.519569340 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.919038050 0.537608150 0.678876980 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.782774310 0.200803890 0.556210650 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919902900 0.428977500 0.585932980 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703008730 0.436765860 0.514402550 0.755190000 0.099409530 0.359906590 0.665388600 0.109460700 0.652872870 0.504645980 0.187864810 0.338000330 0.393369040 0.150258070 0.662906710 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.828969870 0.717201500 0.586551120 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.882491180 0.978974800 0.594387830 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.690093700 0.906864290 0.519242680 0.772605710 0.623934630 0.359856240 0.659796450 0.589868410 0.661582100 0.516571310 0.683355240 0.334295690 0.410872690 0.601537690 0.675064560 0.543465580 0.355575160 0.695154280 0.540608160 0.273938860 0.583613930 0.831790510 0.781833290 0.699641470 0.120047490 0.367234650 0.672950930 0.168445050 0.648183090 0.628095330 0.694948410 0.483045140 0.767284530 0.470564480 0.595986230 0.764795000 0.099541930 0.113974870 0.107530950 0.196114970 0.299730350 0.072810360 0.092330130 0.614014030 0.109825910 0.206428920 0.790040500 0.071129010 0.588746660 0.085845650 0.108308260 0.685490120 0.265978660 0.071851230 0.589016970 0.585547950 0.108580270 0.690978830 0.763712720 0.071174540 0.612607170 0.227758930 0.561319350 0.081361850 0.015229250 0.619003810 0.768583140 0.858483580 0.695311710 0.147855450 0.270556780 0.674308830 0.114789620 0.614274510 0.660217340 0.781125060 0.531789780 0.765303850 0.507902230 0.604022170 0.803699500 0.386184310 0.641257980 0.713431910 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000 Length of vectors 0.051311944 0.051311944 0.042684551 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.051312 0.000000 0.000000 1.000000 0.000000 0.051312 0.000000 1.000000 0.051312 0.051312 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339 number of dos NEDOS = 301 number of ions NIONS = 117 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 276480 max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355 dimension x,y,z NGX = 48 NGY = 48 NGZ = 120 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240 support grid NGXF= 96 NGYF= 96 NGZF= 240 ions per type = 31 70 16 NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u. SYSTEM = No title POSCAR = No title 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 = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T 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 = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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= -0.217E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 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 = 1; SIGMA = 0.20 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 = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.74E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.01 128.30 Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530 Thomas-Fermi vector in A = 2.167957 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 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 LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser 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 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 -------------------------------------------------------------------------------------------------------- Static calculation 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 59 real space projection 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) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05131194 0.00000000 0.00000000 0.250 0.00000000 0.05131194 0.00000000 0.250 0.05131194 0.05131194 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.12454183 0.12996141 0.38608484 0.37021098 0.12385996 0.30722058 0.30365763 0.08958952 0.60947454 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34276642 0.34804664 0.53691972 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32340073 0.59350079 0.61564464 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34271726 0.84054268 0.53932972 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81073019 0.12364133 0.61741623 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83496344 0.35342036 0.53615505 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81128436 0.65729346 0.65295359 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83728946 0.85516069 0.54540383 0.96331740 0.38719778 0.65089628 0.53902690 0.22729800 0.65162164 0.57908379 0.51429879 0.71661291 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30209961 0.18801061 0.55294013 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35625957 0.43918231 0.59519272 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19559166 0.40740474 0.51358047 0.26371942 0.07215867 0.35637056 0.15144821 0.07181265 0.63721314 0.01039297 0.14659963 0.33620262 0.89634372 0.23102415 0.65846809 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37827615 0.68965468 0.56364319 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37436709 0.94526071 0.59162573 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18375945 0.86390825 0.51956934 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.91903805 0.53760815 0.67887698 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78277431 0.20080389 0.55621065 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91990290 0.42897750 0.58593298 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70300873 0.43676586 0.51440255 0.75519000 0.09940953 0.35990659 0.66538860 0.10946070 0.65287287 0.50464598 0.18786481 0.33800033 0.39336904 0.15025807 0.66290671 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82896987 0.71720150 0.58655112 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88249118 0.97897480 0.59438783 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.69009370 0.90686429 0.51924268 0.77260571 0.62393463 0.35985624 0.65979645 0.58986841 0.66158210 0.51657131 0.68335524 0.33429569 0.41087269 0.60153769 0.67506456 0.54346558 0.35557516 0.69515428 0.54060816 0.27393886 0.58361393 0.83179051 0.78183329 0.69964147 0.12004749 0.36723465 0.67295093 0.16844505 0.64818309 0.62809533 0.69494841 0.48304514 0.76728453 0.47056448 0.59598623 0.76479500 0.09954193 0.11397487 0.10753095 0.19611497 0.29973035 0.07281036 0.09233013 0.61401403 0.10982591 0.20642892 0.79004050 0.07112901 0.58874666 0.08584565 0.10830826 0.68549012 0.26597866 0.07185123 0.58901697 0.58554795 0.10858027 0.69097883 0.76371272 0.07117454 0.61260717 0.22775893 0.56131935 0.08136185 0.01522925 0.61900381 0.76858314 0.85848358 0.69531171 0.14785545 0.27055678 0.67430883 0.11478962 0.61427451 0.66021734 0.78112506 0.53178978 0.76530385 0.50790223 0.60402217 0.80369950 0.38618431 0.64125798 0.71343191 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95893712 0.87298895 14.27857449 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.34002568 3.39147784 12.57878339 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.15132020 5.78326162 14.42312562 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33954665 8.19051685 12.63524409 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.90001441 1.20480068 14.46462986 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13615095 3.44384108 12.56086894 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.90541441 6.40487781 15.29718776 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15881643 8.33295941 12.77754640 9.38687301 3.77297907 15.24898976 5.25245060 2.21486445 15.26598326 5.64277776 5.01149199 16.78857794 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.94375527 1.83203555 12.95410442 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.47150725 4.27953297 13.94398458 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90590772 3.96988216 12.03199891 2.56976642 0.70313717 8.34893544 1.47575982 0.69976544 14.92842554 0.10127243 1.42851371 7.87644740 8.73426004 2.25117325 15.42637970 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.68604385 6.72021589 13.20485229 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64795272 9.21092284 13.86041828 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.79061088 8.41819844 12.17230424 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.95540085 5.23862585 15.90451265 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.62760336 1.95669736 13.03072512 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96382823 4.18009403 13.72705036 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85034203 4.25598630 12.05125833 7.35881302 0.96867827 8.43177642 6.48375944 1.06662009 15.29529668 4.91743192 1.83061483 7.91856357 3.83311380 1.46416272 15.53036627 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.07774768 6.98864092 13.74153194 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.59927646 9.53944372 13.92512788 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72449384 8.83677584 12.16465135 7.52851727 6.07981869 8.43059684 6.42926774 5.74786654 15.49933373 5.03363615 6.65883213 7.83177245 4.00367497 5.86157574 15.81519649 5.29570252 3.46483814 16.28585202 5.26785891 2.66934791 13.67272040 8.10523290 7.61843376 16.39097647 1.16978116 3.57845194 15.76567904 1.64138247 6.31610345 14.71481640 6.77179969 4.70694642 17.97569644 4.58533087 5.80748054 17.91737253 0.96996842 1.11060761 2.51920069 1.91100702 2.92066844 1.70577781 0.89969433 5.98314919 2.57296628 2.01150945 7.69840744 1.66638768 5.73693585 0.83650748 2.53741126 6.67963509 2.59178118 1.68330762 5.73956984 5.70576660 2.54378382 6.73311883 7.44186113 1.66745435 5.96944030 2.21935590 13.15041011 0.79281590 0.14839869 14.50182318 7.48932006 8.36533872 16.28954024 1.44075082 2.63639184 15.79749149 1.11854679 5.98568739 15.46736057 7.61153254 5.18192979 17.92929370 4.94916186 5.88578531 18.82881470 3.76310350 6.24862296 16.71405449 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 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 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 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 426131. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12065. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 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 non-local projection operator 1342 Maximum index for augmentation-charges 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4240093E+04 (-0.2386264E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -76140.12733579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32644311 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01068473 eigenvalues EBANDS = -1926.70303239 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4240.09279188 eV energy without entropy = 4240.10347661 energy(sigma->0) = 4240.09635345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4668298E+04 (-0.4571636E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -76140.12733579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32644311 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01789425 eigenvalues EBANDS = -6595.02992910 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.20552585 eV energy without entropy = -428.22342010 energy(sigma->0) = -428.21149060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5141188E+03 (-0.5118777E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -76140.12733579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32644311 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02995146 eigenvalues EBANDS = -7109.16082071 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.32436025 eV energy without entropy = -942.35431171 energy(sigma->0) = -942.33434407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1226715E+02 (-0.1222074E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -76140.12733579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32644311 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03048374 eigenvalues EBANDS = -7121.42850691 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.59151417 eV energy without entropy = -954.62199791 energy(sigma->0) = -954.60167542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4021214E+00 (-0.4015734E+00) number of electron 560.0000298 magnetization augmentation part 51.9039215 magnetization Broyden mixing: rms(total) = 0.81145E+01 rms(broyden)= 0.81089E+01 rms(prec ) = 0.84264E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -76140.12733579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.32644311 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02985813 eigenvalues EBANDS = -7121.83000268 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.99363555 eV energy without entropy = -955.02349368 energy(sigma->0) = -955.00358826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080084E+03 (-0.4699802E+02) number of electron 560.0000260 magnetization augmentation part 42.2739500 magnetization Broyden mixing: rms(total) = 0.37526E+01 rms(broyden)= 0.37503E+01 rms(prec ) = 0.37856E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 1.1344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -77456.17364442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.10325464 PAW double counting = 45851.54030219 -45454.91131217 entropy T*S EENTRO = 0.01517402 eigenvalues EBANDS = -5757.82366299 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98523248 eV energy without entropy = -847.00040650 energy(sigma->0) = -846.99029048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4701850E+00 (-0.1460841E+01) number of electron 560.0000260 magnetization augmentation part 41.5811323 magnetization Broyden mixing: rms(total) = 0.14575E+01 rms(broyden)= 0.14573E+01 rms(prec ) = 0.14859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 1.2770 1.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -77672.87036935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.24717624 PAW double counting = 65425.26987052 -65028.34687808 entropy T*S EENTRO = 0.01190871 eigenvalues EBANDS = -5552.09141175 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.51504744 eV energy without entropy = -846.52695615 energy(sigma->0) = -846.51901701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3546273E+00 (-0.9674119E-01) number of electron 560.0000261 magnetization augmentation part 41.7988635 magnetization Broyden mixing: rms(total) = 0.59605E+00 rms(broyden)= 0.59603E+00 rms(prec ) = 0.61404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 1.0858 1.0858 2.5075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -77777.21651732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.15469630 PAW double counting = 75349.32461943 -74952.44753709 entropy T*S EENTRO = 0.01181800 eigenvalues EBANDS = -5451.25215570 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.16042012 eV energy without entropy = -846.17223812 energy(sigma->0) = -846.16435945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.7202052E-01 (-0.4271793E-01) number of electron 560.0000261 magnetization augmentation part 41.7219043 magnetization Broyden mixing: rms(total) = 0.86622E-01 rms(broyden)= 0.86577E-01 rms(prec ) = 0.99448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5000 2.5167 1.0369 1.0369 1.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -77913.00085987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.11780607 PAW double counting = 83237.49631309 -82841.19495434 entropy T*S EENTRO = 0.01193192 eigenvalues EBANDS = -5320.78329273 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08839959 eV energy without entropy = -846.10033151 energy(sigma->0) = -846.09237690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.4836353E-02 (-0.6751261E-02) number of electron 560.0000261 magnetization augmentation part 41.6802792 magnetization Broyden mixing: rms(total) = 0.57513E-01 rms(broyden)= 0.57484E-01 rms(prec ) = 0.68409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 2.5553 1.7085 1.0290 1.0290 0.6775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -77940.40049044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65175446 PAW double counting = 82755.06047664 -82358.71688209 entropy T*S EENTRO = 0.01192163 eigenvalues EBANDS = -5293.95499970 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08356324 eV energy without entropy = -846.09548486 energy(sigma->0) = -846.08753711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.6489854E-02 (-0.6796216E-03) number of electron 560.0000261 magnetization augmentation part 41.6930368 magnetization Broyden mixing: rms(total) = 0.31246E-01 rms(broyden)= 0.31242E-01 rms(prec ) = 0.43214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4832 2.4859 2.3153 1.0268 1.0268 1.0222 1.0222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -77955.83054878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79043391 PAW double counting = 82533.73966787 -82137.30653273 entropy T*S EENTRO = 0.01204171 eigenvalues EBANDS = -5278.74679163 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07707338 eV energy without entropy = -846.08911509 energy(sigma->0) = -846.08108729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.5940773E-02 (-0.7269124E-03) number of electron 560.0000261 magnetization augmentation part 41.6941884 magnetization Broyden mixing: rms(total) = 0.12414E-01 rms(broyden)= 0.12401E-01 rms(prec ) = 0.23844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5145 2.9737 2.5117 1.1572 1.1572 0.9041 0.9489 0.9489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -77978.44481458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94299212 PAW double counting = 82218.10528164 -81821.60129902 entropy T*S EENTRO = 0.01249256 eigenvalues EBANDS = -5256.35044159 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07113261 eV energy without entropy = -846.08362517 energy(sigma->0) = -846.07529680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.3437762E-03 (-0.5297285E-03) number of electron 560.0000261 magnetization augmentation part 41.6995518 magnetization Broyden mixing: rms(total) = 0.14703E-01 rms(broyden)= 0.14696E-01 rms(prec ) = 0.19831E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5235 3.1754 2.5393 1.1910 1.1910 1.1596 1.1596 0.8860 0.8860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -77996.73728916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03507797 PAW double counting = 82136.75728926 -81740.20461353 entropy T*S EENTRO = 0.01315261 eigenvalues EBANDS = -5238.19906225 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07078883 eV energy without entropy = -846.08394144 energy(sigma->0) = -846.07517304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3323873E-02 (-0.3681281E-03) number of electron 560.0000261 magnetization augmentation part 41.6971206 magnetization Broyden mixing: rms(total) = 0.98876E-02 rms(broyden)= 0.98753E-02 rms(prec ) = 0.13265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6572 3.6969 2.4443 2.4443 1.1773 1.1773 0.9017 1.0275 1.0229 1.0229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -78008.39611874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07469801 PAW double counting = 82194.12769633 -81797.57840139 entropy T*S EENTRO = 0.01384008 eigenvalues EBANDS = -5226.58048326 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07411271 eV energy without entropy = -846.08795279 energy(sigma->0) = -846.07872607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) :-0.5086933E-02 (-0.1750912E-03) number of electron 560.0000261 magnetization augmentation part 41.6960607 magnetization Broyden mixing: rms(total) = 0.52821E-02 rms(broyden)= 0.52620E-02 rms(prec ) = 0.69659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7230 4.8976 2.7498 2.4818 1.1032 1.1032 1.0907 1.0907 0.9156 0.9156 0.8817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -78020.93709170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10918823 PAW double counting = 82301.32817447 -81904.78540036 entropy T*S EENTRO = 0.01557208 eigenvalues EBANDS = -5214.07429863 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07919964 eV energy without entropy = -846.09477172 energy(sigma->0) = -846.08439033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.1739949E-02 (-0.8990794E-04) number of electron 560.0000261 magnetization augmentation part 41.6940439 magnetization Broyden mixing: rms(total) = 0.56360E-02 rms(broyden)= 0.56171E-02 rms(prec ) = 0.69267E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5666 4.8975 2.7500 2.4817 1.1032 1.1032 1.0908 1.0908 0.9157 0.9157 0.8819 0.0024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -78025.34542445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11649257 PAW double counting = 82300.64633343 -81904.10743571 entropy T*S EENTRO = 0.01717693 eigenvalues EBANDS = -5209.67273863 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08093959 eV energy without entropy = -846.09811652 energy(sigma->0) = -846.08666523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.3623879E-04 (-0.2372637E-04) number of electron 560.0000261 magnetization augmentation part 41.6942351 magnetization Broyden mixing: rms(total) = 0.57066E-02 rms(broyden)= 0.57053E-02 rms(prec ) = 0.70017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4500 4.8939 2.7436 2.4832 1.1085 1.1085 1.0891 1.0891 0.9181 0.9181 0.8817 0.0832 0.0832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -78025.38085806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11623338 PAW double counting = 82300.23295269 -81903.69394991 entropy T*S EENTRO = 0.01724953 eigenvalues EBANDS = -5209.63725972 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08097583 eV energy without entropy = -846.09822536 energy(sigma->0) = -846.08672567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) : 0.7067902E-05 (-0.2129259E-06) number of electron 560.0000261 magnetization augmentation part 41.6942351 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.54748527 -Hartree energ DENC = -78025.37925849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11629433 PAW double counting = 82300.27527747 -81903.73627901 entropy T*S EENTRO = 0.01724085 eigenvalues EBANDS = -5209.63890017 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.08096876 eV energy without entropy = -846.09820961 energy(sigma->0) = -846.08671571 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.1770 2 -90.2243 3 -89.9682 4 -89.9939 5 -89.8966 6 -90.2037 7 -90.1901 8 -90.0626 9 -90.1682 10 -89.8765 11 -89.9718 12 -90.2637 13 -90.1927 14 -90.1083 15 -90.3179 16 -90.2036 17 -90.9486 18 -90.0082 19 -90.2003 20 -90.1734 21 -90.2382 22 -90.1081 23 -90.0990 24 -90.4156 25 -89.9913 26 -90.3932 27 -90.1707 28 -91.0932 29 -90.5624 30 -90.3598 31 -90.2705 32 -75.5112 33 -76.1595 34 -76.1042 35 -75.7965 36 -76.5232 37 -75.9603 38 -76.0978 39 -75.7009 40 -76.0735 41 -76.0417 42 -76.0782 43 -75.5386 44 -76.0892 45 -76.0916 46 -76.0961 47 -76.4910 48 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2.32626 2.53849 -0.013532 0.013269 -0.023602 6.38445 3.18246 9.61212 0.079551 -0.087594 0.131232 8.53081 4.35370 6.64493 -0.012285 -0.114394 -0.085733 8.96383 4.18009 13.72705 -0.012950 -0.017623 -0.045663 9.46665 3.22759 4.35691 0.077843 -0.025092 -0.050926 9.18737 3.20005 11.41404 1.142573 -0.332453 -1.796745 6.94432 3.96806 4.55966 -0.070273 0.017026 -0.037541 6.85034 4.25599 12.05126 0.014105 0.017039 0.002228 7.35881 0.96868 8.43178 -0.067474 0.018281 0.030581 6.48376 1.06662 15.29530 -0.076838 0.022307 0.030120 4.91743 1.83061 7.91856 0.043256 0.006060 0.032589 3.83311 1.46416 15.53037 -0.058820 0.030533 -0.021628 5.36508 4.78358 2.47861 -0.007991 0.013280 -0.048168 5.69316 5.66081 10.26478 -0.187641 0.086035 -0.377802 8.01512 6.79763 5.89224 -0.034334 0.062011 -0.047836 8.07775 6.98864 13.74153 0.004854 0.052890 0.037738 6.34351 7.18914 2.52059 0.009734 0.004842 -0.027102 6.28342 8.11344 9.62901 -0.007878 0.098055 -0.111276 8.63301 9.22321 6.59846 0.007524 -0.049631 -0.030146 8.59928 9.53944 13.92513 -0.091080 -0.070646 0.037768 9.56397 8.15141 4.28599 0.086224 -0.022194 -0.037632 9.09184 8.09275 11.38789 -0.879726 0.297679 1.969006 7.04670 8.88143 4.49138 -0.085790 0.046284 -0.054740 6.72449 8.83678 12.16465 -0.058981 0.015302 -0.036921 7.52852 6.07982 8.43060 -0.001322 -0.014643 -0.056710 6.42927 5.74787 15.49933 0.134929 -0.008095 0.169539 5.03364 6.65883 7.83177 -0.023820 0.017367 -0.097174 4.00367 5.86158 15.81520 -0.005483 0.071839 0.090351 5.29570 3.46484 16.28585 0.181810 -0.049697 0.103643 5.26786 2.66935 13.67272 0.010195 0.043335 0.071483 8.10523 7.61843 16.39098 0.134471 0.091877 -0.053675 1.16978 3.57845 15.76568 0.013372 0.038071 0.011490 1.64138 6.31610 14.71482 -0.168875 0.117472 -0.067327 6.77180 4.70695 17.97570 0.372674 -0.157068 0.082633 4.58533 5.80748 17.91737 0.639464 -0.292793 0.723311 0.96997 1.11061 2.51920 0.001262 -0.018315 -0.005008 1.91101 2.92067 1.70578 0.006630 -0.016144 0.007229 0.89969 5.98315 2.57297 0.006096 0.001672 0.001385 2.01151 7.69841 1.66639 -0.001611 -0.010652 0.024628 5.73694 0.83651 2.53741 0.004353 -0.013482 -0.019884 6.67964 2.59178 1.68331 0.004157 -0.011453 0.009569 5.73957 5.70577 2.54378 0.013755 0.011860 0.000874 6.73312 7.44186 1.66745 0.009829 -0.017170 0.019228 5.96944 2.21936 13.15041 -0.024668 0.017102 -0.000113 0.79282 0.14840 14.50182 -0.021456 -0.015358 -0.016293 7.48932 8.36534 16.28954 0.072370 0.000803 0.071160 1.44075 2.63639 15.79749 0.002838 0.036896 -0.002624 1.11855 5.98569 15.46736 0.083614 -0.041944 0.024280 7.61153 5.18193 17.92929 0.284007 0.034019 -0.052309 4.94916 5.88579 18.82881 -0.083365 -0.175283 -0.650129 3.76310 6.24862 16.71405 -0.379305 0.072522 -0.491174 ----------------------------------------------------------------------------------- total drift: 0.078625 0.026765 0.021366 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.0809687599 eV energy without entropy= -846.0982096084 energy(sigma->0) = -846.08671571 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.992 0.509 2.132 4 0.627 0.983 0.503 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.606 0.928 0.474 2.008 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.629 0.994 0.514 2.136 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.625 0.991 0.521 2.136 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.949 0.474 2.043 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.227 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.936 0.460 2.014 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.980 0.518 2.116 28 0.598 0.885 0.426 1.909 29 0.624 0.961 0.479 2.064 30 0.621 0.961 0.484 2.066 31 0.595 0.884 0.431 1.910 32 1.239 2.973 0.009 4.221 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.235 2.983 0.006 4.224 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.237 3.004 0.006 4.247 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.008 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.238 2.974 0.010 4.222 46 1.230 3.005 0.005 4.240 47 1.237 2.965 0.006 4.207 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.236 2.995 0.006 4.238 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.240 2.990 0.007 4.237 56 1.235 2.991 0.006 4.231 57 1.232 3.001 0.005 4.239 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.232 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.240 2.953 0.006 4.199 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.232 65 1.234 2.997 0.006 4.237 66 1.243 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.001 0.005 4.239 70 1.242 2.997 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.237 2.998 0.006 4.242 75 1.232 3.004 0.005 4.241 76 1.240 2.951 0.006 4.197 77 1.231 3.005 0.005 4.241 78 1.243 2.974 0.008 4.224 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.963 0.004 4.196 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 2.999 0.005 4.236 86 1.233 2.944 0.005 4.182 87 1.229 3.009 0.004 4.242 88 1.238 2.954 0.006 4.198 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.007 0.005 4.244 92 1.240 2.968 0.006 4.214 93 1.231 3.007 0.005 4.242 94 1.236 3.001 0.008 4.245 95 1.227 2.991 0.004 4.222 96 1.245 2.980 0.010 4.236 97 1.245 2.951 0.011 4.206 98 1.245 2.957 0.011 4.213 99 1.241 2.968 0.010 4.219 100 1.244 2.956 0.011 4.211 101 1.245 2.939 0.010 4.194 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.155 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.155 0.006 0.000 0.161 116 0.150 0.005 0.000 0.156 117 0.135 0.006 0.000 0.141 -------------------------------------------------- tot 108.07 239.27 16.07 363.41 total amount of memory used by VASP MPI-rank0 426131. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12065. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 590.295 User time (sec): 436.582 System time (sec): 153.713 Elapsed time (sec): 590.923 Maximum memory used (kb): 940756. Average memory used (kb): N/A Minor page faults: 256025 Major page faults: 0 Voluntary context switches: 15130