./iterations/neb0_image09_iter41_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.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 09:19:13 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 0.609- 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 0.317 0.599 0.614- 94 1.62 39 1.62 99 1.64 51 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 0.812 0.123 0.617- 66 1.65 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 0.814 0.658 0.653- 92 1.64 97 1.64 82 1.67 62 1.69 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 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.72 29 0.964 0.389 0.651- 98 1.62 70 1.63 47 1.67 62 1.67 30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.625 0.484 0.722- 95 1.64 101 1.65 100 1.66 92 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 0.190 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 0.354 0.443 0.596- 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 0.151 0.076 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 1.67 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 0.374 0.689 0.560- 14 1.61 10 1.64 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 0.181 0.868 0.520- 14 1.63 12 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 0.545 0.677- 29 1.67 24 1.69 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 0.200 0.556- 21 1.64 17 1.65 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 0.430 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 0.668 0.099 0.652- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.664- 30 1.63 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 0.823 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 0.884 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 1.68 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 0.671 0.573 0.665- 24 1.64 31 1.66 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.618 0.674- 117 0.97 10 1.62 95 0.560 0.338 0.700- 30 1.61 31 1.64 96 0.544 0.278 0.587- 110 0.98 30 1.65 97 0.833 0.783 0.700- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.158 0.651 0.622- 114 0.98 10 1.64 100 0.758 0.434 0.761- 115 0.97 31 1.66 101 0.525 0.571 0.766- 116 0.97 31 1.65 102 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 0.614 0.233 0.563- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.770 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 0.829 0.503 0.767- 100 0.97 116 0.551 0.558 0.805- 101 0.97 117 0.372 0.683 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 0.304201800 0.089820040 0.609486060 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340802910 0.351499600 0.537426630 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.317113160 0.598696010 0.614327350 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339278530 0.841729490 0.538651840 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811939790 0.122666610 0.616918480 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831509380 0.353918180 0.536173050 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814059840 0.657700430 0.653366120 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834398850 0.856635350 0.545251720 0.964102090 0.388806880 0.650554680 0.543489800 0.218795210 0.653423050 0.624906260 0.483984490 0.722147510 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307159580 0.189726540 0.553172530 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353736460 0.442849300 0.595651170 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191418320 0.406082770 0.514670250 0.260968990 0.073721060 0.356579720 0.150803830 0.075505250 0.636856320 0.007642540 0.148162020 0.336411780 0.895651370 0.232131020 0.657826180 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.373885080 0.688673680 0.560194620 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372002810 0.943868510 0.591865920 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180551230 0.867827190 0.519908570 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.931807090 0.544859740 0.677347980 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780848260 0.200493620 0.555953580 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914393110 0.430462010 0.586291950 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699612560 0.437361630 0.514767350 0.752439570 0.100971920 0.360115750 0.667561590 0.099219280 0.652217130 0.501895550 0.189427200 0.338209490 0.394445250 0.147671300 0.663521900 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822811160 0.719070300 0.587000350 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.884153520 0.978840520 0.593740310 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687077380 0.908780900 0.519555180 0.769855280 0.625497020 0.360065400 0.671480070 0.573297340 0.665165410 0.513820880 0.684917630 0.334504850 0.399226820 0.618296940 0.673742620 0.560282880 0.337855740 0.700481580 0.544012180 0.278005730 0.587402620 0.832535730 0.783204190 0.699593550 0.120839550 0.365419510 0.671792110 0.158264270 0.650586950 0.621669110 0.758298750 0.434430490 0.760757650 0.524783960 0.570640520 0.765822690 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 0.613571060 0.232799020 0.563419870 0.081358940 0.018331370 0.618353580 0.770359230 0.860720710 0.695667390 0.145913470 0.267984740 0.672674460 0.106029440 0.618167500 0.654662720 0.829106940 0.503042740 0.766606130 0.551259890 0.557951690 0.805220680 0.371647580 0.682832780 0.703348190 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 0.30420180 0.08982004 0.60948606 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34080291 0.35149960 0.53742663 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31711316 0.59869601 0.61432735 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33927853 0.84172949 0.53865184 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81193979 0.12266661 0.61691848 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83150938 0.35391818 0.53617305 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81405984 0.65770043 0.65336612 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83439885 0.85663535 0.54525172 0.96410209 0.38880688 0.65055468 0.54348980 0.21879521 0.65342305 0.62490626 0.48398449 0.72214751 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30715958 0.18972654 0.55317253 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35373646 0.44284930 0.59565117 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19141832 0.40608277 0.51467025 0.26096899 0.07372106 0.35657972 0.15080383 0.07550525 0.63685632 0.00764254 0.14816202 0.33641178 0.89565137 0.23213102 0.65782618 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37388508 0.68867368 0.56019462 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37200281 0.94386851 0.59186592 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18055123 0.86782719 0.51990857 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93180709 0.54485974 0.67734798 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78084826 0.20049362 0.55595358 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91439311 0.43046201 0.58629195 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69961256 0.43736163 0.51476735 0.75243957 0.10097192 0.36011575 0.66756159 0.09921928 0.65221713 0.50189555 0.18942720 0.33820949 0.39444525 0.14767130 0.66352190 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82281116 0.71907030 0.58700035 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88415352 0.97884052 0.59374031 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68707738 0.90878090 0.51955518 0.76985528 0.62549702 0.36006540 0.67148007 0.57329734 0.66516541 0.51382088 0.68491763 0.33450485 0.39922682 0.61829694 0.67374262 0.56028288 0.33785574 0.70048158 0.54401218 0.27800573 0.58740262 0.83253573 0.78320419 0.69959355 0.12083955 0.36541951 0.67179211 0.15826427 0.65058695 0.62166911 0.75829875 0.43443049 0.76075765 0.52478396 0.57064052 0.76582269 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 0.61357106 0.23279902 0.56341987 0.08135894 0.01833137 0.61835358 0.77035923 0.86072071 0.69566739 0.14591347 0.26798474 0.67267446 0.10602944 0.61816750 0.65466272 0.82910694 0.50304274 0.76660613 0.55125989 0.55795169 0.80522068 0.37164758 0.68283278 0.70334819 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96423968 0.87523521 14.27884438 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32089261 3.42512458 12.59065911 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.09005211 5.83388550 14.39226457 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30603857 8.20208150 12.61936294 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91180113 1.19530270 14.45296874 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10249348 3.44869200 12.56129064 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93245958 6.40884345 15.30685238 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13064940 8.34732897 12.77398282 9.39451928 3.78865866 15.24098687 5.29593853 2.13201054 15.30818612 6.08928657 4.71609975 16.91824078 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99306124 1.84875612 12.95954902 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44692126 4.31526529 13.95472500 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86524136 3.95700046 12.05752992 2.54296535 0.71836160 8.35383557 1.46948078 0.73574732 14.92006607 0.07447136 1.44373813 7.88134753 8.72751356 2.26195894 15.41134124 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64325586 6.71065671 13.12406030 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62491442 9.19735680 13.86604538 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75934896 8.45638584 12.18025161 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.07982646 5.30928766 15.86869172 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60883532 1.95367399 13.02470257 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.91013907 4.19455957 13.73546019 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81724866 4.26179168 12.05980475 7.33201195 0.98390270 8.43667655 6.50493375 0.96682441 15.27993421 4.89063085 1.84583925 7.92346370 3.84360074 1.43895640 15.54477875 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01773524 7.00685111 13.75205636 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.61547483 9.53813526 13.90995799 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69510186 8.85545190 12.17197250 7.50171620 6.09504312 8.43549697 6.54311668 5.58639274 15.58328237 5.00683508 6.67405656 7.83667258 3.89019389 6.02488324 15.78422650 5.45957567 3.29217444 16.41065830 5.30102877 2.70897679 13.76148061 8.11249456 7.63179225 16.38985382 1.17749924 3.56076464 15.73853058 1.54217769 6.33952743 14.56426497 7.38910568 4.23322971 17.82278678 5.11366284 5.56050383 17.94144892 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 5.97883275 2.26846815 13.19962042 0.79278755 0.17862674 14.48658980 7.50662685 8.38713803 16.29787300 1.42182754 2.61132906 15.75920199 1.03318479 6.02362193 15.33722871 8.07908334 4.90180943 17.95980310 5.37165277 5.43685981 18.86445242 3.62145295 6.65374111 16.47781632 -------------------------------------------------------------------------------------------------------- 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 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. 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 1352 Maximum index for augmentation-charges 1357 (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) : 0.4236741E+04 (-0.2386340E+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 = 46158.18710084 -Hartree energ DENC = -76263.53682608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93634016 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01339903 eigenvalues EBANDS = -1930.91858218 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.74134819 eV energy without entropy = 4236.72794916 energy(sigma->0) = 4236.73688185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664504E+04 (-0.4564588E+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 = 46158.18710084 -Hartree energ DENC = -76263.53682608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93634016 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00992394 eigenvalues EBANDS = -6595.41916909 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.76271382 eV energy without entropy = -427.77263776 energy(sigma->0) = -427.76602180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151750E+03 (-0.5130088E+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 = 46158.18710084 -Hartree energ DENC = -76263.53682608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93634016 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18516046 eigenvalues EBANDS = -7110.76942990 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.93773810 eV energy without entropy = -943.12289856 energy(sigma->0) = -942.99945825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1229905E+02 (-0.1225383E+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 = 46158.18710084 -Hartree energ DENC = -76263.53682608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93634016 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18893046 eigenvalues EBANDS = -7123.07224498 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.23678319 eV energy without entropy = -955.42571364 energy(sigma->0) = -955.29976000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4042365E+00 (-0.4037035E+00) number of electron 560.0000423 magnetization augmentation part 51.8796202 magnetization Broyden mixing: rms(total) = 0.81257E+01 rms(broyden)= 0.81201E+01 rms(prec ) = 0.84382E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -76263.53682608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93634016 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18875049 eigenvalues EBANDS = -7123.47630154 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.64101971 eV energy without entropy = -955.82977021 energy(sigma->0) = -955.70393655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080104E+03 (-0.4715284E+02) number of electron 560.0000353 magnetization augmentation part 42.2398829 magnetization Broyden mixing: rms(total) = 0.37626E+01 rms(broyden)= 0.37603E+01 rms(prec ) = 0.37961E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 1.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -77587.14496779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.79293972 PAW double counting = 45910.33030278 -45513.69760679 entropy T*S EENTRO = 0.06519561 eigenvalues EBANDS = -5751.88071297 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.63057759 eV energy without entropy = -847.69577320 energy(sigma->0) = -847.65230946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.5608999E+00 (-0.1465149E+01) number of electron 560.0000350 magnetization augmentation part 41.5587520 magnetization Broyden mixing: rms(total) = 0.14754E+01 rms(broyden)= 0.14752E+01 rms(prec ) = 0.15058E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2836 1.2836 1.2836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -77806.54760839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.94285458 PAW double counting = 65544.41903253 -65147.46625700 entropy T*S EENTRO = 0.10737643 eigenvalues EBANDS = -5543.42934766 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.06967767 eV energy without entropy = -847.17705411 energy(sigma->0) = -847.10546982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.3432747E+00 (-0.1742692E+00) number of electron 560.0000354 magnetization augmentation part 41.7732956 magnetization Broyden mixing: rms(total) = 0.60712E+00 rms(broyden)= 0.60703E+00 rms(prec ) = 0.62579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 1.0716 1.0716 2.3602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -77921.72905716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.98561459 PAW double counting = 75849.35261587 -75452.43383620 entropy T*S EENTRO = 0.05009942 eigenvalues EBANDS = -5431.85611133 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.72640297 eV energy without entropy = -846.77650239 energy(sigma->0) = -846.74310278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.8554537E-01 (-0.6877646E-01) number of electron 560.0000354 magnetization augmentation part 41.7029344 magnetization Broyden mixing: rms(total) = 0.15292E+00 rms(broyden)= 0.15260E+00 rms(prec ) = 0.16853E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 2.4572 1.1235 1.1235 0.8231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78042.10526282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.23830326 PAW double counting = 83031.65297856 -82635.29222408 entropy T*S EENTRO = 0.06788808 eigenvalues EBANDS = -5316.10681243 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64085760 eV energy without entropy = -846.70874568 energy(sigma->0) = -846.66348696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1120717E-01 (-0.1710560E-01) number of electron 560.0000354 magnetization augmentation part 41.6720980 magnetization Broyden mixing: rms(total) = 0.12968E+00 rms(broyden)= 0.12906E+00 rms(prec ) = 0.14684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 2.4955 1.2849 1.0584 0.8506 0.5289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78066.87586989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.08775078 PAW double counting = 83231.12485970 -82834.77185483 entropy T*S EENTRO = 0.08827360 eigenvalues EBANDS = -5292.18708162 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62965043 eV energy without entropy = -846.71792403 energy(sigma->0) = -846.65907496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) : 0.3868625E-01 (-0.4653471E-02) number of electron 560.0000354 magnetization augmentation part 41.6646104 magnetization Broyden mixing: rms(total) = 0.78171E-01 rms(broyden)= 0.77784E-01 rms(prec ) = 0.95148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2590 2.4985 1.6443 0.9981 0.9824 0.9824 0.4483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78080.51665154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.32401227 PAW double counting = 83130.32959524 -82733.93774857 entropy T*S EENTRO = 0.12779292 eigenvalues EBANDS = -5278.82223635 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59096418 eV energy without entropy = -846.71875710 energy(sigma->0) = -846.63356182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4029 total energy-change (2. order) :-0.3891640E-02 (-0.1687955E-01) number of electron 560.0000351 magnetization augmentation part 41.6718637 magnetization Broyden mixing: rms(total) = 0.12130E+00 rms(broyden)= 0.12068E+00 rms(prec ) = 0.14704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1219 2.5560 1.0945 1.0945 1.2474 1.1015 0.3797 0.3797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78092.78773782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44741856 PAW double counting = 82843.05451668 -82446.59253550 entropy T*S EENTRO = 0.13223724 eigenvalues EBANDS = -5266.75302681 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59485582 eV energy without entropy = -846.72709306 energy(sigma->0) = -846.63893490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3669 total energy-change (2. order) : 0.1313721E-01 (-0.1904042E-01) number of electron 560.0000354 magnetization augmentation part 41.6719380 magnetization Broyden mixing: rms(total) = 0.70326E-01 rms(broyden)= 0.69156E-01 rms(prec ) = 0.90738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0766 2.5578 1.5568 1.0951 1.0951 1.0518 0.4944 0.4944 0.2677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78100.00199203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51378677 PAW double counting = 82942.06226762 -82545.59955028 entropy T*S EENTRO = 0.13585214 eigenvalues EBANDS = -5259.59635466 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58171861 eV energy without entropy = -846.71757074 energy(sigma->0) = -846.62700265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1045816E-01 (-0.4169398E-02) number of electron 560.0000353 magnetization augmentation part 41.6694540 magnetization Broyden mixing: rms(total) = 0.29244E-01 rms(broyden)= 0.29003E-01 rms(prec ) = 0.39744E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0903 2.5487 2.0993 1.0348 1.0348 0.9837 0.7148 0.7148 0.4407 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78108.33600717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60216843 PAW double counting = 82782.94601043 -82386.45159768 entropy T*S EENTRO = 0.14061979 eigenvalues EBANDS = -5251.37672609 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57126045 eV energy without entropy = -846.71188024 energy(sigma->0) = -846.61813371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.5835480E-03 (-0.1673535E-02) number of electron 560.0000352 magnetization augmentation part 41.6671450 magnetization Broyden mixing: rms(total) = 0.41563E-01 rms(broyden)= 0.41292E-01 rms(prec ) = 0.55406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1024 2.5494 2.5494 1.0055 1.0055 1.0500 1.0500 0.6246 0.5103 0.4180 0.2617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78121.99049874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70071177 PAW double counting = 82591.16191847 -82194.62299804 entropy T*S EENTRO = 0.14405538 eigenvalues EBANDS = -5237.86813758 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57067690 eV energy without entropy = -846.71473228 energy(sigma->0) = -846.61869536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.7526303E-03 (-0.8341902E-03) number of electron 560.0000352 magnetization augmentation part 41.6657096 magnetization Broyden mixing: rms(total) = 0.40412E-01 rms(broyden)= 0.40364E-01 rms(prec ) = 0.52956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0916 2.5526 2.5526 1.2421 1.2421 1.0413 1.0413 0.6262 0.6262 0.4153 0.4153 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78132.73065933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75878634 PAW double counting = 82479.77340784 -82083.20552423 entropy T*S EENTRO = 0.14629704 eigenvalues EBANDS = -5227.21650376 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56992427 eV energy without entropy = -846.71622131 energy(sigma->0) = -846.61868995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) : 0.1122735E-02 (-0.6042622E-03) number of electron 560.0000353 magnetization augmentation part 41.6660884 magnetization Broyden mixing: rms(total) = 0.15125E-01 rms(broyden)= 0.14844E-01 rms(prec ) = 0.20972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0887 2.6554 2.4371 1.3735 1.3735 1.0371 1.0371 0.7843 0.7843 0.4702 0.4702 0.3873 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78138.97533941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77738799 PAW double counting = 82485.91183024 -82089.33739761 entropy T*S EENTRO = 0.14629424 eigenvalues EBANDS = -5220.99584882 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.56880154 eV energy without entropy = -846.71509577 energy(sigma->0) = -846.61756628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.1774785E-02 (-0.2213365E-03) number of electron 560.0000353 magnetization augmentation part 41.6666218 magnetization Broyden mixing: rms(total) = 0.86454E-02 rms(broyden)= 0.85443E-02 rms(prec ) = 0.13955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1122 2.9696 2.5325 1.3381 1.3381 1.1307 1.1307 0.8617 0.8617 0.7350 0.4624 0.4624 0.3828 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78145.67822784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79863798 PAW double counting = 82501.46102954 -82104.88297895 entropy T*S EENTRO = 0.14790698 eigenvalues EBANDS = -5214.32121586 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57057632 eV energy without entropy = -846.71848330 energy(sigma->0) = -846.61987865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.2844512E-02 (-0.1456793E-03) number of electron 560.0000353 magnetization augmentation part 41.6669278 magnetization Broyden mixing: rms(total) = 0.82880E-02 rms(broyden)= 0.82672E-02 rms(prec ) = 0.12332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1496 3.3340 2.5547 1.6561 1.3126 1.3126 1.0929 0.8245 0.8245 0.8109 0.8109 0.4624 0.4624 0.3827 0.2537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78154.31312373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82910403 PAW double counting = 82486.60778170 -82090.02116935 entropy T*S EENTRO = 0.14931876 eigenvalues EBANDS = -5205.72960409 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57342083 eV energy without entropy = -846.72273959 energy(sigma->0) = -846.62319375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3138695E-02 (-0.1249227E-03) number of electron 560.0000353 magnetization augmentation part 41.6667925 magnetization Broyden mixing: rms(total) = 0.54909E-02 rms(broyden)= 0.54623E-02 rms(prec ) = 0.73802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1758 3.9172 2.5905 1.9748 1.1933 1.1933 1.0743 0.9859 0.9859 0.7805 0.7805 0.5992 0.4626 0.4626 0.3827 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78160.60925167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84240051 PAW double counting = 82507.28591587 -82110.70048830 entropy T*S EENTRO = 0.14954585 eigenvalues EBANDS = -5199.44895361 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57655953 eV energy without entropy = -846.72610537 energy(sigma->0) = -846.62640814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2049374E-02 (-0.3975503E-04) number of electron 560.0000353 magnetization augmentation part 41.6663838 magnetization Broyden mixing: rms(total) = 0.39646E-02 rms(broyden)= 0.39565E-02 rms(prec ) = 0.51466E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2088 4.3884 2.5933 2.0561 1.3157 1.3157 1.0401 1.0401 1.0763 0.8992 0.7465 0.7465 0.5585 0.4642 0.4642 0.2536 0.3822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78164.62832102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85273205 PAW double counting = 82516.26789077 -82119.68330830 entropy T*S EENTRO = 0.14999336 eigenvalues EBANDS = -5195.44186759 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57860890 eV energy without entropy = -846.72860226 energy(sigma->0) = -846.62860669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1510032E-02 (-0.2131478E-04) number of electron 560.0000353 magnetization augmentation part 41.6662472 magnetization Broyden mixing: rms(total) = 0.34341E-02 rms(broyden)= 0.34196E-02 rms(prec ) = 0.43587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2927 5.4488 2.6660 2.3644 1.4443 1.4443 1.0030 1.0030 1.0644 0.9579 0.9579 0.7664 0.7664 0.5204 0.4658 0.4658 0.3826 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78166.92566374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85596866 PAW double counting = 82527.49030099 -82130.90775002 entropy T*S EENTRO = 0.15012905 eigenvalues EBANDS = -5193.14737571 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58011893 eV energy without entropy = -846.73024798 energy(sigma->0) = -846.63016195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2985 total energy-change (2. order) :-0.1265138E-02 (-0.1028463E-04) number of electron 560.0000353 magnetization augmentation part 41.6659572 magnetization Broyden mixing: rms(total) = 0.13616E-02 rms(broyden)= 0.13500E-02 rms(prec ) = 0.17809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3460 6.3497 2.5908 2.5813 1.4717 1.4717 0.9907 0.9907 1.1750 1.0578 0.9694 0.9694 0.7597 0.7597 0.5216 0.4659 0.4659 0.3826 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78169.04795704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85872423 PAW double counting = 82541.91360624 -82145.33449610 entropy T*S EENTRO = 0.15016848 eigenvalues EBANDS = -5191.02570173 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58138407 eV energy without entropy = -846.73155256 energy(sigma->0) = -846.63144023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2409 total energy-change (2. order) :-0.4032009E-03 (-0.4000158E-05) number of electron 560.0000353 magnetization augmentation part 41.6659449 magnetization Broyden mixing: rms(total) = 0.13240E-02 rms(broyden)= 0.13200E-02 rms(prec ) = 0.16638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 6.6360 2.8215 2.4862 1.9838 1.2964 1.2964 1.0256 1.0256 1.0106 1.0106 0.7643 0.7643 0.8179 0.8179 0.5122 0.4658 0.4658 0.2536 0.3826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78169.59292986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85880350 PAW double counting = 82543.30454841 -82146.72589098 entropy T*S EENTRO = 0.15004823 eigenvalues EBANDS = -5190.48063841 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58178727 eV energy without entropy = -846.73183550 energy(sigma->0) = -846.63180335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2232640E-03 (-0.1863755E-05) number of electron 560.0000353 magnetization augmentation part 41.6659554 magnetization Broyden mixing: rms(total) = 0.76784E-03 rms(broyden)= 0.75944E-03 rms(prec ) = 0.96999E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3924 7.1484 2.9573 2.5254 1.6903 1.6903 1.4856 1.0914 1.0914 1.0015 0.9753 0.9753 0.7715 0.7715 0.7959 0.7959 0.5130 0.4658 0.4658 0.2536 0.3826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78169.77419645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85765117 PAW double counting = 82542.51302426 -82145.93458176 entropy T*S EENTRO = 0.15004827 eigenvalues EBANDS = -5190.29822787 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58201054 eV energy without entropy = -846.73205881 energy(sigma->0) = -846.63202663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1393223E-03 (-0.1134731E-05) number of electron 560.0000353 magnetization augmentation part 41.6659747 magnetization Broyden mixing: rms(total) = 0.70409E-03 rms(broyden)= 0.69967E-03 rms(prec ) = 0.93024E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4374 7.5067 3.2584 2.5608 2.0907 2.0907 1.2677 1.2677 1.0103 1.0103 1.0851 1.0851 0.7685 0.7685 0.8424 0.8424 0.6540 0.2536 0.4656 0.4656 0.3826 0.5076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78169.83373237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85690901 PAW double counting = 82542.05114642 -82145.47270877 entropy T*S EENTRO = 0.14993677 eigenvalues EBANDS = -5190.23797276 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58214986 eV energy without entropy = -846.73208663 energy(sigma->0) = -846.63212878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.7627716E-04 (-0.7845232E-06) number of electron 560.0000353 magnetization augmentation part 41.6660120 magnetization Broyden mixing: rms(total) = 0.23568E-03 rms(broyden)= 0.23005E-03 rms(prec ) = 0.29875E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4833 7.8289 3.8640 2.5420 2.5420 1.8908 1.3163 1.3163 1.0311 1.0311 1.1281 1.1281 1.0109 0.8733 0.8733 0.7691 0.7691 0.2536 0.6432 0.3826 0.4656 0.4656 0.5069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78169.89377696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85702164 PAW double counting = 82541.05075295 -82144.47211499 entropy T*S EENTRO = 0.14991150 eigenvalues EBANDS = -5190.17829211 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58222614 eV energy without entropy = -846.73213764 energy(sigma->0) = -846.63219664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2860207E-04 (-0.3677060E-06) number of electron 560.0000353 magnetization augmentation part 41.6659949 magnetization Broyden mixing: rms(total) = 0.17964E-03 rms(broyden)= 0.17890E-03 rms(prec ) = 0.21168E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4814 7.8661 4.1556 2.6164 2.4982 2.1330 1.3640 1.3640 1.0084 1.0084 1.0931 1.0931 1.0220 0.9941 0.7708 0.7708 0.7934 0.7934 0.2536 0.6537 0.4656 0.4656 0.3826 0.5072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78169.88614886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85721961 PAW double counting = 82540.45298891 -82143.87427397 entropy T*S EENTRO = 0.14985835 eigenvalues EBANDS = -5190.18617061 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58225474 eV energy without entropy = -846.73211309 energy(sigma->0) = -846.63220752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.6010472E-05 (-0.1755441E-06) number of electron 560.0000353 magnetization augmentation part 41.6659949 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46158.18710084 -Hartree energ DENC = -78169.88091986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85725343 PAW double counting = 82540.42950462 -82143.85072839 entropy T*S EENTRO = 0.14983812 eigenvalues EBANDS = -5190.19148051 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58226075 eV energy without entropy = -846.73209887 energy(sigma->0) = 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57550.77949 57693.47022-69086.25163 21.53013 288.02741 -215.37995 Hartree 67685.64656 67421.41718-56937.18795 33.21492 282.06480 -100.40422 E(xc) -2611.31905 -2609.20555 -2611.00403 0.88748 -0.09605 -0.49930 Local ************************118130.81767 -29.84094 -572.24914 275.70779 n-local -802.10464 -794.22334 -778.03242 -8.97964 -1.04481 -2.25545 augment 337.21114 330.61488 328.82978 -0.46946 0.30639 2.71589 Kinetic 10564.41746 10458.60219 10428.13369 -9.40725 3.60847 41.14587 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.1215027 -25.0555112 -41.0976836 6.9352408 0.6170666 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-.927E+02 -.848E+02 0.494E+02 0.355E-13 -.384E-12 0.597E-11 0.926E+02 0.847E+02 -.494E+02 0.200E-02 -.675E-03 0.533E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.031103 0.037855 0.018557 3.58065 1.22216 7.20237 -0.057643 -0.052567 0.026995 2.96424 0.87524 14.27884 0.003939 0.016400 0.041774 0.91763 3.88766 3.51309 -0.025526 -0.007230 0.092801 0.84938 3.73618 10.84339 -0.169319 0.291685 -0.585816 3.36384 3.62790 5.36278 0.018674 0.007753 0.074229 3.32089 3.42512 12.59066 0.029373 0.040210 -0.035249 1.19462 6.16473 8.95528 -0.034710 -0.138411 0.106708 3.63807 6.09720 7.19090 0.023729 0.018077 0.109954 3.09005 5.83389 14.39226 -0.098023 0.039650 -0.252535 1.04515 8.74535 3.44062 0.020777 -0.006255 0.100130 0.79931 8.55019 10.86674 0.255175 -0.076124 -0.039760 3.44327 8.50887 5.35962 -0.006470 -0.042150 0.105445 3.30604 8.20208 12.61936 0.025353 -0.076573 -0.008091 6.02722 1.70194 9.06670 0.054885 -0.087277 -0.219634 8.41137 0.97806 7.22696 0.066831 0.002952 0.008977 7.91180 1.19530 14.45297 -0.041435 0.037368 0.032561 5.75312 3.60997 3.48643 0.012291 0.016300 0.092739 5.78579 4.15253 10.80634 -0.197086 0.873406 -0.305403 8.19149 3.40094 5.38287 0.024477 0.006541 0.092509 8.10249 3.44869 12.56129 0.038259 0.021525 0.052958 6.09912 6.62892 9.02959 -0.063712 -0.060348 0.124582 8.47371 5.90592 7.15372 -0.006808 0.034071 0.086020 7.93246 6.40884 15.30685 0.073030 0.044491 0.014444 5.82431 8.48726 3.46446 -0.002498 0.014856 0.093197 5.68854 9.02657 10.85883 0.364931 -0.657054 0.549716 8.28989 8.29991 5.31138 0.006738 -0.008009 0.133628 8.13065 8.34733 12.77398 -0.025896 -0.060839 0.080283 9.39452 3.78866 15.24099 -0.010568 0.078654 -0.025656 5.29594 2.13201 15.30819 0.023232 -0.054799 -0.039734 6.08929 4.71610 16.91824 0.103880 -0.126615 -0.133202 0.63546 0.18203 2.42785 -0.013175 -0.007327 -0.033312 0.73207 0.31376 10.27931 -0.120661 0.006303 -0.078459 2.87554 2.37976 6.29488 -0.006346 0.043201 -0.023418 2.99306 1.84876 12.95955 -0.032494 -0.060484 -0.009826 1.44258 2.65182 2.52740 0.007174 0.005202 -0.043957 1.45982 2.72874 9.72879 -0.025458 -0.078509 -0.033015 4.01271 4.80434 6.28263 0.007292 -0.110823 -0.061244 3.44692 4.31527 13.95473 -0.025061 -0.036303 -0.032401 4.47080 3.04400 4.31939 0.059422 -0.023215 -0.054463 4.30768 3.68722 11.26732 -0.525088 -0.650249 1.385596 2.10813 4.27747 4.56105 -0.071810 0.018625 -0.058562 1.86524 3.95700 12.05753 -0.008398 -0.000651 -0.002551 2.54297 0.71836 8.35384 0.040313 -0.001137 -0.025700 1.46948 0.73575 14.92007 -0.010579 -0.001015 -0.006630 0.07447 1.44374 7.88135 -0.019636 0.026183 -0.039588 8.72751 2.26196 15.41134 -0.015154 -0.055044 -0.000302 0.43282 5.10407 2.57692 0.003606 -0.001344 -0.021284 0.62879 5.16990 10.11027 -0.212201 0.095677 -0.307074 2.94232 7.26556 6.29074 -0.023306 0.084482 -0.069889 3.64326 6.71066 13.12406 -0.074845 -0.007313 -0.022042 1.55355 7.46494 2.50534 0.000904 -0.013760 -0.035875 1.34154 7.61766 9.66182 -0.034563 0.084784 0.051261 4.04763 9.70253 6.29233 0.017270 -0.063791 -0.045992 3.62491 9.19736 13.86605 0.006058 0.036209 0.020775 4.58206 7.92083 4.35471 0.065720 0.006980 -0.046716 4.22387 8.51366 11.33720 0.434120 0.291992 -0.543255 2.21342 9.14452 4.50882 -0.071304 0.020280 -0.059158 1.75935 8.45639 12.18025 -0.075000 0.045035 -0.034072 2.63791 5.65983 8.40368 0.021562 0.019813 -0.054344 0.21787 6.29261 7.66720 0.003792 0.043206 -0.052503 9.07983 5.30929 15.86869 0.034430 0.068016 0.000176 5.37499 9.65934 2.45523 0.032352 -0.019882 -0.030529 5.54627 0.81586 10.35004 0.084864 -0.049446 0.241745 7.90330 1.93310 6.01566 -0.023181 0.065658 -0.032666 7.60884 1.95367 13.02470 -0.005941 -0.001863 0.014178 6.27660 2.34148 2.54339 -0.003120 -0.009366 -0.037172 6.35765 3.19769 9.61702 0.058244 -0.048022 0.192719 8.50401 4.36893 6.64983 -0.003292 -0.109939 -0.089268 8.91014 4.19456 13.73546 -0.017198 -0.022041 -0.025662 9.43985 3.24281 4.36181 0.097179 -0.018015 -0.077902 9.16057 3.21527 11.41894 1.150532 -0.286869 -1.788342 6.91752 3.98328 4.56456 -0.073473 0.020754 -0.055870 6.81725 4.26179 12.05980 -0.010500 0.012755 -0.009766 7.33201 0.98390 8.43668 -0.099552 0.030888 0.061895 6.50493 0.96682 15.27993 -0.046599 0.035045 0.001894 4.89063 1.84584 7.92346 0.036846 0.015832 0.049092 3.84360 1.43896 15.54478 -0.006720 0.026074 -0.035978 5.33828 4.79881 2.48351 0.016470 0.009867 -0.050235 5.66636 5.67604 10.26968 -0.176599 0.023297 -0.316027 7.98832 6.81285 5.89714 -0.019063 0.074190 -0.068396 8.01774 7.00685 13.75206 -0.021149 0.040654 0.022427 6.31671 7.20436 2.52549 0.008101 -0.000527 -0.032191 6.25662 8.12866 9.63391 -0.010356 0.114900 -0.055908 8.60621 9.23844 6.60336 0.005555 -0.078115 -0.065124 8.61547 9.53814 13.90996 -0.009132 -0.003071 0.001334 9.53717 8.16664 4.29089 0.095661 -0.003833 -0.076045 9.06503 8.10797 11.39279 -0.869178 0.209415 1.883208 7.01990 8.89665 4.49628 -0.083163 0.053076 -0.079239 6.69510 8.85545 12.17197 -0.019811 0.018849 -0.019219 7.50172 6.09504 8.43550 0.004069 -0.017409 -0.030565 6.54312 5.58639 15.58328 -0.011074 -0.024031 0.023586 5.00684 6.67406 7.83667 -0.033280 0.014593 -0.084394 3.89019 6.02488 15.78423 -0.002343 0.259077 0.401255 5.45958 3.29217 16.41066 0.088785 0.054971 0.088577 5.30103 2.70898 13.76148 -0.003100 -0.016574 0.046033 8.11249 7.63179 16.38985 0.010752 0.009533 -0.029250 1.17750 3.56076 15.73853 0.014896 0.029253 -0.006521 1.54218 6.33953 14.56426 -0.030931 0.006603 -0.040689 7.38911 4.23323 17.82279 0.006883 -0.052936 -0.005262 5.11366 5.56050 17.94145 -0.112425 0.044946 -0.124307 0.94317 1.12583 2.52410 -0.000756 -0.005274 0.006023 1.88421 2.93589 1.71068 0.006883 -0.012194 0.020351 0.87289 5.99837 2.57787 -0.000504 -0.008306 0.011517 1.98471 7.71363 1.67129 0.001179 -0.009579 0.035130 5.71013 0.85173 2.54231 0.001246 -0.014580 -0.011738 6.65283 2.60701 1.68821 0.002107 -0.006496 0.025834 5.71277 5.72099 2.54868 0.005573 -0.006906 0.008900 6.70632 7.45709 1.67235 0.008032 -0.011936 0.031582 5.97883 2.26847 13.19962 -0.025114 0.020168 0.020666 0.79279 0.17863 14.48659 -0.013555 -0.003835 -0.003051 7.50663 8.38714 16.29787 0.029481 0.006094 0.028355 1.42183 2.61133 15.75920 0.008569 0.000637 0.000443 1.03318 6.02362 15.33723 -0.030841 0.002386 -0.000475 8.07908 4.90181 17.95980 0.087660 0.004823 0.010506 5.37165 5.43686 18.86445 0.094776 -0.045564 0.254176 3.62145 6.65374 16.47782 0.093891 -0.230295 -0.254937 ----------------------------------------------------------------------------------- total drift: -0.021964 -0.027358 0.033501 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5822607497 eV energy without entropy= -846.7320988739 energy(sigma->0) = -846.63220679 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.986 0.503 2.119 4 0.627 0.982 0.504 2.113 5 0.623 0.995 0.529 2.147 6 0.619 0.975 0.509 2.103 7 0.607 0.930 0.473 2.011 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.995 0.510 2.137 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 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 0.617 0.932 0.457 2.006 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.519 2.116 28 0.598 0.887 0.428 1.914 29 0.622 0.951 0.469 2.042 30 0.625 0.972 0.491 2.088 31 0.622 0.951 0.470 2.043 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.236 2.976 0.006 4.218 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 4.239 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 1.238 3.003 0.006 4.247 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.237 2.961 0.006 4.203 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 1.239 2.990 0.006 4.236 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.950 0.006 4.198 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 2.988 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 2.997 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 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.241 2.951 0.007 4.198 77 1.231 3.006 0.005 4.241 78 1.243 2.972 0.007 4.222 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 2.962 0.004 4.194 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 1.234 2.948 0.005 4.187 87 1.229 3.008 0.004 4.242 88 1.238 2.958 0.006 4.201 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 4.213 93 1.230 3.008 0.005 4.243 94 1.241 2.977 0.010 4.227 95 1.229 3.001 0.005 4.234 96 1.247 2.976 0.011 4.233 97 1.244 2.953 0.011 4.207 98 1.247 2.956 0.011 4.213 99 1.245 2.958 0.010 4.213 100 1.245 2.954 0.011 4.210 101 1.247 2.953 0.011 4.211 102 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 0.147 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 0.154 0.006 0.000 0.160 116 0.156 0.006 0.000 0.162 117 0.150 0.006 0.000 0.157 -------------------------------------------------- tot 108.15 239.31 16.11 363.57 total amount of memory used by VASP MPI-rank0 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. 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): 1108.368 User time (sec): 917.312 System time (sec): 191.056 Elapsed time (sec): 1109.014 Maximum memory used (kb): 944220. Average memory used (kb): N/A Minor page faults: 339935 Major page faults: 0 Voluntary context switches: 25086