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 14:37:59 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 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 0.610- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.316 0.599 0.614- 39 1.62 94 1.63 51 1.63 99 1.64 11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.815 0.658 0.654- 92 1.64 97 1.64 82 1.67 62 1.68 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.834 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.543 0.219 0.653- 95 1.61 78 1.62 96 1.65 76 1.67 31 0.625 0.484 0.722- 95 1.63 92 1.65 100 1.66 101 1.66 32 0.065 0.019 0.104- 102 1.00 11 1.61 33 0.075 0.032 0.439- 12 1.62 1 1.63 34 0.295 0.244 0.269- 2 1.63 6 1.63 35 0.307 0.189 0.553- 3 1.64 7 1.65 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.353 0.443 0.595- 10 1.62 7 1.63 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.191 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.150 0.075 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.373 0.688 0.560- 14 1.61 10 1.63 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.944 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.180 0.868 0.520- 12 1.63 14 1.63 60 0.271 0.581 0.359- 8 1.63 9 1.63 61 0.022 0.646 0.327- 23 1.62 8 1.62 62 0.932 0.546 0.677- 29 1.68 24 1.68 63 0.552 0.991 0.105- 106 1.00 25 1.61 64 0.569 0.084 0.442- 26 1.62 15 1.63 65 0.811 0.198 0.257- 16 1.62 20 1.62 66 0.781 0.201 0.556- 21 1.64 17 1.64 67 0.644 0.240 0.109- 107 0.97 18 1.67 68 0.652 0.328 0.410- 15 1.63 19 1.63 69 0.873 0.448 0.284- 23 1.62 20 1.62 70 0.914 0.431 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.57 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.437 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.667 0.100 0.652- 17 1.65 30 1.67 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.663- 30 1.62 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.822 0.719 0.587- 28 1.66 24 1.67 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.883 0.979 0.594- 17 1.66 28 1.72 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.69 89 0.720 0.913 0.192- 27 1.62 25 1.63 90 0.687 0.909 0.520- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.672 0.573 0.665- 24 1.64 31 1.65 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.619 0.673- 117 0.97 10 1.63 95 0.561 0.337 0.701- 30 1.61 31 1.63 96 0.544 0.278 0.588- 110 0.98 30 1.65 97 0.833 0.784 0.700- 112 0.97 24 1.64 98 0.121 0.366 0.672- 113 0.98 29 1.62 99 0.157 0.651 0.621- 114 0.98 10 1.64 100 0.759 0.435 0.761- 115 0.97 31 1.66 101 0.524 0.570 0.766- 116 0.98 31 1.66 102 0.097 0.116 0.108- 32 1.00 103 0.193 0.301 0.073- 36 0.97 104 0.090 0.616 0.110- 48 1.00 105 0.204 0.792 0.071- 52 0.97 106 0.586 0.087 0.109- 63 1.00 107 0.683 0.268 0.072- 67 0.97 108 0.586 0.587 0.109- 79 1.00 109 0.688 0.765 0.071- 83 0.97 110 0.613 0.233 0.564- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.771 0.861 0.696- 97 0.97 113 0.146 0.268 0.673- 98 0.98 114 0.106 0.618 0.655- 99 0.98 115 0.830 0.503 0.767- 100 0.97 116 0.552 0.558 0.806- 101 0.98 117 0.372 0.682 0.703- 94 0.97 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) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.303842700 0.089977420 0.609549700 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340659740 0.351239640 0.537214150 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.316218130 0.598789960 0.613786730 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.338987740 0.841897130 0.538603540 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811477650 0.123044780 0.617058330 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831554730 0.353950860 0.536189490 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814563310 0.658200390 0.653546090 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834091230 0.856458340 0.545418240 0.964039910 0.389345760 0.650546410 0.543247320 0.219077800 0.653487580 0.625431860 0.483629950 0.722002100 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306624840 0.189324010 0.553055870 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353183680 0.442783560 0.595360530 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191312180 0.406162450 0.514612560 0.260968990 0.073721060 0.356579720 0.150479120 0.075441670 0.636870200 0.007642540 0.148162020 0.336411780 0.895738220 0.232112540 0.657908000 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.372600070 0.688484360 0.559711090 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372130160 0.944122210 0.591817400 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180215930 0.868452740 0.519935940 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.932203550 0.545578090 0.677396710 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780633440 0.200752460 0.556085600 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914428410 0.430544510 0.586270680 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699653430 0.437475620 0.514761230 0.752439570 0.100971920 0.360115750 0.667052380 0.099910230 0.652389280 0.501895550 0.189427200 0.338209490 0.394163940 0.148366630 0.663475050 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822197740 0.719426870 0.587228660 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.883386490 0.978963160 0.593923140 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.686969190 0.908894490 0.519534290 0.769855280 0.625497020 0.360065400 0.672056050 0.573404600 0.665285440 0.513820880 0.684917630 0.334504850 0.399372860 0.618503700 0.673432370 0.561263450 0.337486980 0.700663360 0.543680340 0.278193310 0.587524030 0.833251590 0.783817420 0.699573470 0.120825950 0.365954490 0.671697790 0.157388920 0.650530050 0.621410770 0.758686950 0.434649950 0.760856100 0.523811040 0.570300920 0.765812650 0.096791500 0.115537260 0.107740110 0.193364540 0.301292740 0.073019520 0.089579700 0.615576420 0.110035070 0.203678490 0.791602890 0.071338170 0.585996230 0.087408040 0.108517420 0.682739690 0.267541050 0.072060390 0.586266540 0.587110340 0.108789430 0.688228400 0.765275110 0.071383700 0.613172380 0.232995800 0.563522790 0.081156010 0.018248240 0.618336420 0.770765970 0.861159610 0.695955090 0.145970930 0.268490730 0.672692110 0.105665480 0.618436030 0.654630140 0.829704950 0.503369360 0.766731390 0.551900000 0.557895810 0.805652440 0.371551290 0.681582530 0.703199630 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) 0.12179140 0.13152380 0.38629400 0.36746055 0.12542235 0.30742974 0.30384270 0.08997742 0.60954970 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34065974 0.35123964 0.53721415 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31621813 0.59878996 0.61378673 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33898774 0.84189713 0.53860354 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81147765 0.12304478 0.61705833 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83155473 0.35395086 0.53618949 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81456331 0.65820039 0.65354609 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83409123 0.85645834 0.54541824 0.96403991 0.38934576 0.65054641 0.54324732 0.21907780 0.65348758 0.62543186 0.48362995 0.72200210 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30662484 0.18932401 0.55305587 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35318368 0.44278356 0.59536053 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19131218 0.40616245 0.51461256 0.26096899 0.07372106 0.35657972 0.15047912 0.07544167 0.63687020 0.00764254 0.14816202 0.33641178 0.89573822 0.23211254 0.65790800 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37260007 0.68848436 0.55971109 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37213016 0.94412221 0.59181740 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18021593 0.86845274 0.51993594 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93220355 0.54557809 0.67739671 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78063344 0.20075246 0.55608560 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91442841 0.43054451 0.58627068 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69965343 0.43747562 0.51476123 0.75243957 0.10097192 0.36011575 0.66705238 0.09991023 0.65238928 0.50189555 0.18942720 0.33820949 0.39416394 0.14836663 0.66347505 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82219774 0.71942687 0.58722866 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88338649 0.97896316 0.59392314 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68696919 0.90889449 0.51953429 0.76985528 0.62549702 0.36006540 0.67205605 0.57340460 0.66528544 0.51382088 0.68491763 0.33450485 0.39937286 0.61850370 0.67343237 0.56126345 0.33748698 0.70066336 0.54368034 0.27819331 0.58752403 0.83325159 0.78381742 0.69957347 0.12082595 0.36595449 0.67169779 0.15738892 0.65053005 0.62141077 0.75868695 0.43464995 0.76085610 0.52381104 0.57030092 0.76581265 0.09679150 0.11553726 0.10774011 0.19336454 0.30129274 0.07301952 0.08957970 0.61557642 0.11003507 0.20367849 0.79160289 0.07133817 0.58599623 0.08740804 0.10851742 0.68273969 0.26754105 0.07206039 0.58626654 0.58711034 0.10878943 0.68822840 0.76527511 0.07138370 0.61317238 0.23299580 0.56352279 0.08115601 0.01824824 0.61833642 0.77076597 0.86115961 0.69595509 0.14597093 0.26849073 0.67269211 0.10566548 0.61843603 0.65463014 0.82970495 0.50336936 0.76673139 0.55190000 0.55789581 0.80565244 0.37155129 0.68158253 0.70319963 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96074050 0.87676877 14.28033532 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31949752 3.42259145 12.58568120 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.08133065 5.83480098 14.37959910 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30320501 8.20371504 12.61823138 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90729789 1.19898771 14.45624510 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10293539 3.44901044 12.56167579 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93736555 6.41371522 15.31106866 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12765185 8.34560413 12.77788399 9.39391338 3.79390968 15.24079312 5.29357573 2.13476419 15.30969791 6.09440818 4.71264499 16.91483416 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98785056 1.84483374 12.95681594 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44153480 4.31462470 13.94791598 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86420710 3.95777688 12.05617838 2.54296535 0.71836160 8.35383557 1.46631670 0.73512777 14.92039125 0.07447136 1.44373813 7.88134753 8.72835985 2.26177887 15.41325809 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.63073431 6.70881192 13.11273231 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62615536 9.19982893 13.86490867 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75608169 8.46248140 12.18089282 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.08368970 5.31628749 15.86983335 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60674204 1.95619621 13.02779549 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.91048304 4.19536348 13.73496188 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81764691 4.26290243 12.05966137 7.33201195 0.98390270 8.43667655 6.49997185 0.97355725 15.28396729 4.89063085 1.84583925 7.92346370 3.84085956 1.44573192 15.54368116 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01175788 7.01032564 13.75740513 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.60800064 9.53933030 13.91424127 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69404762 8.85655876 12.17148310 7.50171620 6.09504312 8.43549697 6.54872921 5.58743791 15.58609440 5.00683508 6.67405656 7.83667258 3.89161695 6.02689797 15.77695807 5.46913066 3.28858113 16.41491699 5.29779521 2.71080463 13.76432497 8.11947013 7.63776776 16.38938339 1.17736672 3.56597766 15.73632088 1.53364800 6.33897298 14.55821267 7.39288842 4.23536820 17.82509324 5.10418239 5.55719466 17.94121370 0.94316735 1.12583203 2.52410082 1.88420595 2.93589287 1.71067795 0.87289326 5.99837362 2.57786641 1.98470838 7.71363187 1.67128782 5.71013478 0.85173191 2.54231139 6.65283402 2.60700560 1.68820776 5.71276877 5.72099103 2.54868395 6.70631776 7.45708556 1.67235448 5.97494789 2.27038563 13.20203160 0.79081013 0.17781669 14.48618778 7.51059026 8.39141481 16.30461314 1.42238745 2.61625959 15.75961549 1.02963825 6.02623858 15.33646544 8.08491054 4.90499212 17.96273765 5.37789021 5.43631530 18.87456756 3.62051467 6.64155828 16.47433591 -------------------------------------------------------------------------------------------------------- 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 426145. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12079. 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 1349 Maximum index for augmentation-charges 1354 (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) : 0.4236493E+04 (-0.2386299E+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 = 46160.84909665 -Hartree energ DENC = -76266.70637279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91432891 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01320267 eigenvalues EBANDS = -1930.63684752 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.49332431 eV energy without entropy = 4236.48012164 energy(sigma->0) = 4236.48892342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664240E+04 (-0.4564163E+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 = 46160.84909665 -Hartree energ DENC = -76266.70637279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91432891 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01066886 eigenvalues EBANDS = -6594.87431219 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.74667416 eV energy without entropy = -427.75734303 energy(sigma->0) = -427.75023045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151750E+03 (-0.5130003E+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 = 46160.84909665 -Hartree energ DENC = -76266.70637279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91432891 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18812986 eigenvalues EBANDS = -7110.22673670 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.92163768 eV energy without entropy = -943.10976754 energy(sigma->0) = -942.98434763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1229910E+02 (-0.1225392E+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 = 46160.84909665 -Hartree energ DENC = -76266.70637279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91432891 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19279719 eigenvalues EBANDS = -7122.53050491 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.22073855 eV energy without entropy = -955.41353574 energy(sigma->0) = -955.28500428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4040669E+00 (-0.4035236E+00) number of electron 560.0000456 magnetization augmentation part 51.8768808 magnetization Broyden mixing: rms(total) = 0.81258E+01 rms(broyden)= 0.81202E+01 rms(prec ) = 0.84384E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -76266.70637279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91432891 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19255159 eigenvalues EBANDS = -7122.93432625 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.62480550 eV energy without entropy = -955.81735709 energy(sigma->0) = -955.68898936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079795E+03 (-0.4712717E+02) number of electron 560.0000382 magnetization augmentation part 42.2384002 magnetization Broyden mixing: rms(total) = 0.37637E+01 rms(broyden)= 0.37614E+01 rms(prec ) = 0.37972E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1339 1.1339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -77592.01386476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.75846940 PAW double counting = 45909.99963911 -45513.36336988 entropy T*S EENTRO = 0.06634911 eigenvalues EBANDS = -5749.65884144 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.64535082 eV energy without entropy = -847.71169993 energy(sigma->0) = -847.66746719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5712844E+00 (-0.1470147E+01) number of electron 560.0000379 magnetization augmentation part 41.5541305 magnetization Broyden mixing: rms(total) = 0.14776E+01 rms(broyden)= 0.14773E+01 rms(prec ) = 0.15079E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2844 1.2844 1.2844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -77810.74037591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.90586633 PAW double counting = 65540.00263539 -65143.04514298 entropy T*S EENTRO = 0.10889962 eigenvalues EBANDS = -5541.87221654 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07406644 eV energy without entropy = -847.18296606 energy(sigma->0) = -847.11036632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.3403958E+00 (-0.1813576E+00) number of electron 560.0000383 magnetization augmentation part 41.7711157 magnetization Broyden mixing: rms(total) = 0.60637E+00 rms(broyden)= 0.60628E+00 rms(prec ) = 0.62505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4983 1.0718 1.0718 2.3512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -77925.68422119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.94125501 PAW double counting = 75882.51615061 -75485.58180055 entropy T*S EENTRO = 0.05033561 eigenvalues EBANDS = -5430.54165779 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73367066 eV energy without entropy = -846.78400627 energy(sigma->0) = -846.75044920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.8712180E-01 (-0.6927068E-01) number of electron 560.0000383 magnetization augmentation part 41.7006217 magnetization Broyden mixing: rms(total) = 0.15397E+00 rms(broyden)= 0.15364E+00 rms(prec ) = 0.16973E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 2.4581 1.1256 1.1256 0.8248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78044.74801158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.16453903 PAW double counting = 82999.42978330 -82603.05435214 entropy T*S EENTRO = 0.06941294 eigenvalues EBANDS = -5316.07418804 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64654886 eV energy without entropy = -846.71596179 energy(sigma->0) = -846.66968650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3570 total energy-change (2. order) : 0.8027104E-02 (-0.1726578E-01) number of electron 560.0000383 magnetization augmentation part 41.6691268 magnetization Broyden mixing: rms(total) = 0.12893E+00 rms(broyden)= 0.12833E+00 rms(prec ) = 0.14526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2446 2.4989 1.2821 1.0637 0.8363 0.5418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78069.85902863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.05095325 PAW double counting = 83239.28980415 -82842.92643453 entropy T*S EENTRO = 0.08308970 eigenvalues EBANDS = -5291.84317333 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63852175 eV energy without entropy = -846.72161145 energy(sigma->0) = -846.66621832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) : 0.3958065E-01 (-0.4668374E-02) number of electron 560.0000382 magnetization augmentation part 41.6621361 magnetization Broyden mixing: rms(total) = 0.79579E-01 rms(broyden)= 0.79263E-01 rms(prec ) = 0.97991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2385 2.4925 1.6044 0.9944 0.9250 0.9250 0.4895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78083.31973213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28897762 PAW double counting = 83144.42301583 -82748.02158582 entropy T*S EENTRO = 0.12632045 eigenvalues EBANDS = -5278.66220470 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59894110 eV energy without entropy = -846.72526156 energy(sigma->0) = -846.64104792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3921 total energy-change (2. order) :-0.8202955E-03 (-0.1579025E-01) number of electron 560.0000381 magnetization augmentation part 41.6685596 magnetization Broyden mixing: rms(total) = 0.11985E+00 rms(broyden)= 0.11925E+00 rms(prec ) = 0.14340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1070 2.5480 1.2980 1.0872 1.0345 1.0345 0.3734 0.3734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78093.83487362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38994046 PAW double counting = 82884.71001619 -82488.25007819 entropy T*S EENTRO = 0.13299196 eigenvalues EBANDS = -5268.31402583 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59976140 eV energy without entropy = -846.73275336 energy(sigma->0) = -846.64409205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3606 total energy-change (2. order) : 0.1007254E-01 (-0.1523575E-01) number of electron 560.0000382 magnetization augmentation part 41.6684998 magnetization Broyden mixing: rms(total) = 0.70899E-01 rms(broyden)= 0.69856E-01 rms(prec ) = 0.91307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0742 2.5552 1.6396 1.0617 1.0617 1.0394 0.4794 0.4794 0.2775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78101.54976322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.46346788 PAW double counting = 82952.66740608 -82556.20122692 entropy T*S EENTRO = 0.13460206 eigenvalues EBANDS = -5260.67044237 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58968886 eV energy without entropy = -846.72429092 energy(sigma->0) = -846.63455621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1108458E-01 (-0.4675388E-02) number of electron 560.0000382 magnetization augmentation part 41.6666615 magnetization Broyden mixing: rms(total) = 0.34728E-01 rms(broyden)= 0.34410E-01 rms(prec ) = 0.44620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0528 2.5670 1.8105 1.1036 1.1036 1.0427 0.5644 0.5644 0.4827 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78110.21680095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55702259 PAW double counting = 82780.54838034 -82384.04644049 entropy T*S EENTRO = 0.13993353 eigenvalues EBANDS = -5252.12696694 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57860428 eV energy without entropy = -846.71853782 energy(sigma->0) = -846.62524879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.1535805E-02 (-0.1660944E-02) number of electron 560.0000381 magnetization augmentation part 41.6647088 magnetization Broyden mixing: rms(total) = 0.27150E-01 rms(broyden)= 0.27013E-01 rms(prec ) = 0.36973E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0793 2.5127 2.5127 1.0375 1.0375 0.9728 0.9728 0.5185 0.5185 0.4602 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78120.02112255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62603934 PAW double counting = 82665.58730001 -82269.05612927 entropy T*S EENTRO = 0.14255914 eigenvalues EBANDS = -5242.42198278 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57706848 eV energy without entropy = -846.71962762 energy(sigma->0) = -846.62458819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3354 total energy-change (2. order) :-0.7055839E-03 (-0.8150844E-03) number of electron 560.0000381 magnetization augmentation part 41.6635950 magnetization Broyden mixing: rms(total) = 0.43997E-01 rms(broyden)= 0.43861E-01 rms(prec ) = 0.58903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1026 2.5245 2.5245 1.2751 1.2751 1.0376 1.0376 0.7270 0.4967 0.4967 0.4923 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78132.87402178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70120141 PAW double counting = 82489.57559156 -82093.00436450 entropy T*S EENTRO = 0.14586290 eigenvalues EBANDS = -5229.68831129 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57777406 eV energy without entropy = -846.72363696 energy(sigma->0) = -846.62639503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.1710342E-02 (-0.1306003E-02) number of electron 560.0000382 magnetization augmentation part 41.6643141 magnetization Broyden mixing: rms(total) = 0.14727E-01 rms(broyden)= 0.14255E-01 rms(prec ) = 0.20549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0951 2.6670 2.4718 1.3644 1.3644 1.0452 1.0452 0.7797 0.7797 0.4804 0.4804 0.4216 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78141.93087185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73036893 PAW double counting = 82490.84075955 -82094.25770766 entropy T*S EENTRO = 0.14570246 eigenvalues EBANDS = -5220.67058279 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57606372 eV energy without entropy = -846.72176618 energy(sigma->0) = -846.62463121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1976894E-02 (-0.3279117E-03) number of electron 560.0000382 magnetization augmentation part 41.6648314 magnetization Broyden mixing: rms(total) = 0.10252E-01 rms(broyden)= 0.10164E-01 rms(prec ) = 0.15076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0893 2.8993 2.5191 1.2668 1.2668 1.1396 1.1396 0.8184 0.8184 0.6831 0.4750 0.4750 0.4178 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78149.51610509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75825849 PAW double counting = 82494.16382295 -82097.57538263 entropy T*S EENTRO = 0.14791282 eigenvalues EBANDS = -5213.12281480 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57804061 eV energy without entropy = -846.72595344 energy(sigma->0) = -846.62734489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.2326894E-02 (-0.1795675E-03) number of electron 560.0000381 magnetization augmentation part 41.6641849 magnetization Broyden mixing: rms(total) = 0.86545E-02 rms(broyden)= 0.86062E-02 rms(prec ) = 0.12684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1437 3.3805 2.5690 1.4263 1.4263 1.3041 1.1550 0.8649 0.8649 0.7067 0.7067 0.4727 0.4727 0.4206 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78156.25336553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78705739 PAW double counting = 82486.52799955 -82089.93557546 entropy T*S EENTRO = 0.14909533 eigenvalues EBANDS = -5206.42184643 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58036751 eV energy without entropy = -846.72946284 energy(sigma->0) = -846.63006595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3349033E-02 (-0.1223594E-03) number of electron 560.0000381 magnetization augmentation part 41.6637449 magnetization Broyden mixing: rms(total) = 0.96577E-02 rms(broyden)= 0.96448E-02 rms(prec ) = 0.12777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1753 3.9250 2.5882 1.9888 1.1774 1.1774 1.0925 1.0321 1.0321 0.7076 0.7076 0.5878 0.4771 0.4771 0.4170 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78163.03784529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80557010 PAW double counting = 82497.43968790 -82100.84623040 entropy T*S EENTRO = 0.14934338 eigenvalues EBANDS = -5199.66050987 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58371654 eV energy without entropy = -846.73305991 energy(sigma->0) = -846.63349766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2001301E-02 (-0.3962886E-04) number of electron 560.0000381 magnetization augmentation part 41.6635464 magnetization Broyden mixing: rms(total) = 0.46599E-02 rms(broyden)= 0.46341E-02 rms(prec ) = 0.60518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2357 4.5645 2.6017 2.2060 1.1900 1.1900 1.2517 1.1167 1.1167 0.7628 0.7628 0.8183 0.5798 0.4757 0.4757 0.4171 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78166.96600810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81260463 PAW double counting = 82517.67900440 -82121.08759482 entropy T*S EENTRO = 0.14961106 eigenvalues EBANDS = -5195.73960264 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58571784 eV energy without entropy = -846.73532890 energy(sigma->0) = -846.63558819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1711910E-02 (-0.3693844E-04) number of electron 560.0000381 magnetization augmentation part 41.6635935 magnetization Broyden mixing: rms(total) = 0.31722E-02 rms(broyden)= 0.31409E-02 rms(prec ) = 0.38310E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 5.3221 2.6509 2.4301 1.6773 1.0861 1.0861 1.0562 1.0562 0.9136 0.9136 0.7625 0.7625 0.4753 0.4753 0.5550 0.4180 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78169.52545132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81452531 PAW double counting = 82531.79934685 -82135.21068522 entropy T*S EENTRO = 0.14969315 eigenvalues EBANDS = -5193.18112616 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58742975 eV energy without entropy = -846.73712290 energy(sigma->0) = -846.63732747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2985 total energy-change (2. order) :-0.9535169E-03 (-0.1188411E-04) number of electron 560.0000381 magnetization augmentation part 41.6634009 magnetization Broyden mixing: rms(total) = 0.19931E-02 rms(broyden)= 0.19782E-02 rms(prec ) = 0.26152E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 6.1145 2.6045 2.5940 1.6076 1.1659 1.1659 1.0808 1.0808 0.9977 0.8635 0.8635 0.7961 0.7961 0.4751 0.4751 0.5411 0.4180 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78171.02403547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81572401 PAW double counting = 82540.80901215 -82144.22281954 entropy T*S EENTRO = 0.14978035 eigenvalues EBANDS = -5191.68231240 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58838327 eV energy without entropy = -846.73816361 energy(sigma->0) = -846.63831005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) :-0.3867008E-03 (-0.7472524E-05) number of electron 560.0000381 magnetization augmentation part 41.6634309 magnetization Broyden mixing: rms(total) = 0.17092E-02 rms(broyden)= 0.16937E-02 rms(prec ) = 0.20721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3500 6.5134 2.6956 2.3571 2.3571 1.1824 1.1824 1.1682 1.1682 0.7718 0.7718 0.9051 0.9051 0.7685 0.7685 0.4749 0.4749 0.2417 0.4182 0.5250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78171.52116776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81502053 PAW double counting = 82542.22148534 -82145.63547958 entropy T*S EENTRO = 0.14953893 eigenvalues EBANDS = -5191.18443507 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58876997 eV energy without entropy = -846.73830890 energy(sigma->0) = -846.63861628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2121 total energy-change (2. order) :-0.2701711E-03 (-0.3953844E-05) number of electron 560.0000381 magnetization augmentation part 41.6635072 magnetization Broyden mixing: rms(total) = 0.12029E-02 rms(broyden)= 0.11943E-02 rms(prec ) = 0.14474E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3877 7.1190 2.9644 2.4526 2.4526 1.4818 1.1072 1.1072 1.0352 1.0352 0.9447 0.9447 0.7553 0.7553 0.7358 0.7358 0.4750 0.4750 0.2417 0.4182 0.5166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78171.82756882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81424821 PAW double counting = 82539.60369874 -82143.01741765 entropy T*S EENTRO = 0.14956263 eigenvalues EBANDS = -5190.87783089 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58904014 eV energy without entropy = -846.73860277 energy(sigma->0) = -846.63889435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1508985E-03 (-0.1682727E-05) number of electron 560.0000381 magnetization augmentation part 41.6635020 magnetization Broyden mixing: rms(total) = 0.73956E-03 rms(broyden)= 0.73567E-03 rms(prec ) = 0.89497E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 7.5017 3.3002 2.5169 2.2959 1.7349 1.1313 1.1313 1.0878 1.0878 0.9770 0.9770 0.7768 0.7768 0.8331 0.8331 0.2417 0.4750 0.4750 0.6319 0.4183 0.5098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78171.92488583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81376401 PAW double counting = 82539.89236313 -82143.30633020 entropy T*S EENTRO = 0.14944934 eigenvalues EBANDS = -5190.77981913 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58919104 eV energy without entropy = -846.73864038 energy(sigma->0) = -846.63900749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.6155184E-04 (-0.1002755E-05) number of electron 560.0000381 magnetization augmentation part 41.6634496 magnetization Broyden mixing: rms(total) = 0.38909E-03 rms(broyden)= 0.38773E-03 rms(prec ) = 0.50221E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 7.4685 3.2709 2.4947 2.2278 2.2278 1.2106 1.2106 1.0680 1.0680 0.9913 0.9913 0.7665 0.7665 0.7821 0.7821 0.2417 0.4750 0.4750 0.6389 0.6389 0.4183 0.5116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78172.00262527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81435194 PAW double counting = 82540.25612270 -82143.67021639 entropy T*S EENTRO = 0.14944422 eigenvalues EBANDS = -5190.70259741 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58925259 eV energy without entropy = -846.73869681 energy(sigma->0) = -846.63906733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2046939E-04 (-0.3221473E-06) number of electron 560.0000381 magnetization augmentation part 41.6634416 magnetization Broyden mixing: rms(total) = 0.39489E-03 rms(broyden)= 0.39462E-03 rms(prec ) = 0.49768E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 7.6254 3.5426 2.5255 2.4411 2.4411 1.2679 1.2679 1.0478 1.0478 1.0842 1.0842 0.9072 0.9072 0.7740 0.7740 0.7724 0.7724 0.2417 0.4750 0.4750 0.6349 0.4183 0.5113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78172.00949374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81458259 PAW double counting = 82539.65839353 -82143.07233975 entropy T*S EENTRO = 0.14945711 eigenvalues EBANDS = -5190.69614043 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58927306 eV energy without entropy = -846.73873017 energy(sigma->0) = -846.63909210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.1888374E-04 (-0.1554352E-06) number of electron 560.0000381 magnetization augmentation part 41.6634476 magnetization Broyden mixing: rms(total) = 0.28726E-03 rms(broyden)= 0.28686E-03 rms(prec ) = 0.33527E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 7.9996 4.0202 2.6513 2.5376 2.3292 1.1624 1.1624 1.2870 1.1289 1.1289 0.7669 0.7669 0.9723 0.9723 0.9875 0.8667 0.8161 0.8161 0.2417 0.4750 0.4750 0.6385 0.4183 0.5108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78172.00836228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81449148 PAW double counting = 82539.32365714 -82142.73758122 entropy T*S EENTRO = 0.14943322 eigenvalues EBANDS = -5190.69719792 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58929194 eV energy without entropy = -846.73872517 energy(sigma->0) = -846.63910302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.6595488E-05 (-0.9098914E-07) number of electron 560.0000381 magnetization augmentation part 41.6634476 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.84909665 -Hartree energ DENC = -78172.01218250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81452230 PAW double counting = 82538.92692197 -82142.34076374 entropy T*S EENTRO = 0.14940583 eigenvalues EBANDS = -5190.69347003 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58929854 eV energy without entropy = -846.73870437 energy(sigma->0) = -846.63910048 -------------------------------------------------------------------------------------------------------- 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 -90.0949 2 -90.1110 3 -90.1439 4 -89.9211 5 -89.9674 6 -90.1061 7 -90.2715 8 -90.0452 9 -90.0656 10 -89.6274 11 -89.9205 12 -90.2203 13 -90.1037 14 -90.0138 15 -90.2180 16 -90.0715 17 -90.9455 18 -89.9248 19 -90.1888 20 -90.0748 21 -90.2482 22 -90.0129 23 -89.9983 24 -90.5306 25 -89.9256 26 -90.3315 27 -90.0859 28 -91.0739 29 -90.6442 30 -90.3815 31 -90.1303 32 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-.603E+01 -.550E+01 -.126E+01 -.154E-04 -.192E-03 0.257E-03 -.618E+01 -.388E+01 -.195E+03 0.815E+01 0.306E+01 0.202E+03 -.205E+01 0.844E+00 -.772E+01 -.326E-04 -.769E-04 0.170E-03 0.354E+02 -.771E+02 -.203E+03 -.375E+02 0.823E+02 0.209E+03 0.213E+01 -.524E+01 -.625E+01 -.303E-04 0.269E-03 0.577E-03 ----------------------------------------------------------------------------------------------- -.919E+02 -.844E+02 0.480E+02 0.590E-12 -.185E-12 0.307E-11 0.919E+02 0.844E+02 -.479E+02 0.253E-02 -.436E-02 -.622E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.036237 0.026659 0.024526 3.58065 1.22216 7.20237 -0.058602 -0.053463 0.027041 2.96074 0.87677 14.28034 0.042827 -0.018285 -0.005218 0.91763 3.88766 3.51309 -0.025382 -0.007840 0.092933 0.84938 3.73618 10.84339 -0.204643 0.290607 -0.630402 3.36384 3.62790 5.36278 0.018383 0.007520 0.074057 3.31950 3.42259 12.58568 -0.014289 -0.020532 0.040619 1.19462 6.16473 8.95528 -0.038350 -0.141588 0.107933 3.63807 6.09720 7.19090 0.023548 0.018376 0.109052 3.08133 5.83480 14.37960 0.021755 -0.020924 0.115479 1.04515 8.74535 3.44062 0.020871 -0.006755 0.100097 0.79931 8.55019 10.86674 0.198209 -0.053657 -0.061617 3.44327 8.50887 5.35962 -0.006540 -0.041992 0.105560 3.30321 8.20372 12.61823 0.019437 0.048786 -0.037948 6.02722 1.70194 9.06670 0.055455 -0.094270 -0.220469 8.41137 0.97806 7.22696 0.067560 0.002807 0.009868 7.90730 1.19899 14.45625 -0.012647 -0.009019 0.032387 5.75312 3.60997 3.48643 0.012578 0.015881 0.092627 5.78579 4.15253 10.80634 -0.178243 0.877731 -0.309833 8.19149 3.40094 5.38287 0.024504 0.006119 0.093061 8.10294 3.44901 12.56168 0.006906 0.023221 0.023738 6.09912 6.62892 9.02959 -0.061376 -0.054216 0.121872 8.47371 5.90592 7.15372 -0.006259 0.034228 0.086054 7.93737 6.41372 15.31107 -0.028100 0.032195 0.003926 5.82431 8.48726 3.46446 -0.002314 0.014489 0.093055 5.68854 9.02657 10.85883 0.350558 -0.654466 0.539899 8.28989 8.29991 5.31138 0.006800 -0.008118 0.134333 8.12765 8.34560 12.77788 0.014868 0.043868 -0.030659 9.39391 3.79391 15.24079 -0.009606 -0.020497 -0.002494 5.29358 2.13476 15.30970 0.007274 -0.044076 -0.047909 6.09441 4.71264 16.91483 -0.068404 0.091389 0.146324 0.63546 0.18203 2.42785 -0.013206 -0.007391 -0.033158 0.73207 0.31376 10.27931 -0.121088 0.017509 -0.097087 2.87554 2.37976 6.29488 -0.006234 0.043375 -0.023455 2.98785 1.84483 12.95682 -0.002784 0.026230 -0.024992 1.44258 2.65182 2.52740 0.007091 0.005454 -0.043854 1.45982 2.72874 9.72879 -0.023963 -0.076844 -0.034073 4.01271 4.80434 6.28263 0.007395 -0.110831 -0.060880 3.44153 4.31462 13.94792 -0.011526 0.011894 0.008363 4.47080 3.04400 4.31939 0.059334 -0.023198 -0.054329 4.30768 3.68722 11.26732 -0.503184 -0.657069 1.341123 2.10813 4.27747 4.56105 -0.071665 0.018528 -0.058452 1.86421 3.95778 12.05618 0.007380 -0.005248 0.002570 2.54297 0.71836 8.35384 0.042296 -0.000253 -0.027119 1.46632 0.73513 14.92039 0.006936 0.005040 0.012166 0.07447 1.44374 7.88135 -0.019727 0.027862 -0.041691 8.72836 2.26178 15.41326 0.011011 0.053501 0.000654 0.43282 5.10407 2.57692 0.003382 -0.001460 -0.021298 0.62879 5.16990 10.11027 -0.215126 0.098005 -0.312423 2.94232 7.26556 6.29074 -0.023256 0.084208 -0.069660 3.63073 6.70881 13.11273 -0.022074 -0.011444 -0.042516 1.55355 7.46494 2.50534 0.000828 -0.013509 -0.035737 1.34154 7.61766 9.66182 -0.028105 0.084346 0.057698 4.04763 9.70253 6.29233 0.017404 -0.063862 -0.046024 3.62616 9.19983 13.86491 -0.019471 0.006992 0.025744 4.58206 7.92083 4.35471 0.065657 0.007000 -0.046601 4.22387 8.51366 11.33720 0.416087 0.288958 -0.535706 2.21342 9.14452 4.50882 -0.071242 0.020086 -0.059100 1.75608 8.46248 12.18089 -0.007502 0.029755 0.005775 2.63791 5.65983 8.40368 0.022461 0.019279 -0.054112 0.21787 6.29261 7.66720 0.004412 0.043797 -0.052778 9.08369 5.31629 15.86983 0.059985 -0.005577 -0.006945 5.37499 9.65934 2.45523 0.032348 -0.020001 -0.030317 5.54627 0.81586 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6.31671 7.20436 2.52549 0.008123 -0.000309 -0.032122 6.25662 8.12866 9.63391 -0.011455 0.111567 -0.057905 8.60621 9.23844 6.60336 0.005516 -0.078274 -0.065150 8.60800 9.53933 13.91424 -0.001567 -0.009568 -0.007346 9.53717 8.16664 4.29089 0.095705 -0.003791 -0.076166 9.06503 8.10797 11.39279 -0.930517 0.202015 1.958940 7.01990 8.89665 4.49628 -0.083239 0.052938 -0.079321 6.69405 8.85656 12.17148 0.008168 -0.003455 0.006905 7.50172 6.09504 8.43550 0.002756 -0.018293 -0.029705 6.54873 5.58744 15.58609 0.012546 -0.004982 -0.005895 5.00684 6.67406 7.83667 -0.033535 0.013685 -0.084013 3.89162 6.02690 15.77696 -0.059709 0.039387 -0.069874 5.46913 3.28858 16.41492 0.039725 0.035927 0.062674 5.29780 2.71080 13.76432 -0.007808 0.009546 -0.008381 8.11947 7.63777 16.38938 0.006578 0.027207 0.015883 1.17737 3.56598 15.73632 0.021140 -0.003588 0.002869 1.53365 6.33897 14.55821 -0.010573 0.000219 -0.026655 7.39289 4.23537 17.82509 0.089872 0.023018 0.011120 5.10418 5.55719 17.94121 0.233559 -0.160025 0.334618 0.94317 1.12583 2.52410 -0.000758 -0.005200 0.006036 1.88421 2.93589 1.71068 0.006935 -0.012329 0.020294 0.87289 5.99837 2.57787 -0.000401 -0.008084 0.011510 1.98471 7.71363 1.67129 0.001199 -0.009767 0.035090 5.71013 0.85173 2.54231 0.001237 -0.014506 -0.011724 6.65283 2.60701 1.68821 0.002016 -0.006636 0.025897 5.71277 5.72099 2.54868 0.005566 -0.006793 0.008904 6.70632 7.45709 1.67235 0.007929 -0.012083 0.031642 5.97495 2.27039 13.20203 -0.017187 0.023620 0.018015 0.79081 0.17782 14.48619 -0.029443 -0.009981 -0.008484 7.51059 8.39141 16.30461 0.030053 0.001937 0.021545 1.42239 2.61626 15.75962 -0.002449 0.028897 -0.001220 1.02964 6.02624 15.33647 -0.011633 0.009636 -0.021893 8.08491 4.90499 17.96274 0.001200 -0.064797 -0.009248 5.37789 5.43632 18.87457 -0.081106 0.026599 -0.378243 3.62051 6.64156 16.47434 0.005869 -0.040173 -0.056177 ----------------------------------------------------------------------------------- total drift: -0.020608 -0.017331 0.029067 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5892985386 eV energy without entropy= -846.7387043663 energy(sigma->0) = -846.63910048 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.985 0.502 2.117 4 0.627 0.982 0.504 2.113 5 0.623 0.996 0.530 2.149 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.474 2.012 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.992 0.506 2.129 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.122 13 0.619 0.974 0.508 2.102 14 0.628 1.003 0.531 2.162 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.474 2.044 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.934 0.459 2.011 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.519 2.116 28 0.598 0.886 0.427 1.911 29 0.622 0.949 0.467 2.038 30 0.626 0.976 0.496 2.097 31 0.621 0.949 0.468 2.039 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.236 2.975 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 2.996 0.006 4.240 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.248 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.237 2.959 0.006 4.201 48 1.239 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.240 2.992 0.007 4.238 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.233 56 1.235 2.990 0.006 4.231 57 1.232 3.007 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.997 0.005 4.236 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.951 0.006 4.199 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.241 2.953 0.007 4.200 77 1.231 3.006 0.005 4.241 78 1.242 2.973 0.007 4.223 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.964 0.004 4.196 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.948 0.005 4.186 87 1.229 3.008 0.004 4.242 88 1.238 2.956 0.005 4.199 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.240 2.967 0.006 4.214 93 1.230 3.008 0.005 4.243 94 1.241 2.975 0.010 4.226 95 1.229 3.003 0.005 4.236 96 1.247 2.977 0.011 4.234 97 1.244 2.954 0.011 4.208 98 1.247 2.955 0.011 4.213 99 1.245 2.958 0.010 4.213 100 1.245 2.952 0.011 4.208 101 1.248 2.939 0.011 4.198 102 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 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.155 115 0.153 0.006 0.000 0.159 116 0.152 0.005 0.000 0.158 117 0.152 0.006 0.000 0.159 -------------------------------------------------- tot 108.14 239.30 16.11 363.56 total amount of memory used by VASP MPI-rank0 426145. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12079. 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): 1085.057 User time (sec): 874.325 System time (sec): 210.732 Elapsed time (sec): 1085.980 Maximum memory used (kb): 950344. Average memory used (kb): N/A Minor page faults: 338885 Major page faults: 0 Voluntary context switches: 25824