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 20:57:04 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 0.316 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 1.58 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 0.659 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 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.68 47 1.68 30 0.543 0.219 0.654- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.626 0.484 0.722- 95 1.63 100 1.65 101 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 0.306 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 0.233 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 0.371 0.688 0.559- 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 0.869 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 0.933 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 0.780 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 1.58 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.438 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 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.393 0.149 0.663- 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 0.822 0.720 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 0.574 0.665- 24 1.64 31 1.66 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.619 0.673- 117 0.96 10 1.63 95 0.562 0.337 0.701- 30 1.61 31 1.63 96 0.543 0.278 0.588- 110 0.98 30 1.65 97 0.834 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 0.650 0.621- 114 0.98 10 1.64 100 0.759 0.435 0.761- 115 0.97 31 1.65 101 0.524 0.569 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 0.862 0.696- 97 0.97 113 0.146 0.269 0.673- 98 0.98 114 0.105 0.619 0.654- 99 0.98 115 0.831 0.503 0.767- 100 0.97 116 0.552 0.558 0.806- 101 0.98 117 0.371 0.680 0.703- 94 0.96 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 0.303612350 0.089962820 0.609468080 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340537060 0.351023780 0.537222270 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.315538240 0.598768750 0.613518940 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.338822930 0.842194950 0.538526710 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811363780 0.123301780 0.617206240 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831598720 0.354194600 0.536262620 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814748870 0.658785210 0.653664670 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834139300 0.856744960 0.545411090 0.964106760 0.389750830 0.650582280 0.543058160 0.219191070 0.653582240 0.626001490 0.483807100 0.722276170 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306193730 0.189081500 0.552892350 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.352676810 0.442674090 0.595298470 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191319660 0.406098840 0.514571770 0.260968990 0.073721060 0.356579720 0.150305150 0.075232390 0.636839140 0.007642540 0.148162020 0.336411780 0.895726510 0.232591730 0.657943290 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.371171300 0.688218570 0.559240600 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372053680 0.944087980 0.591906490 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.179992720 0.869497100 0.519980380 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.933072660 0.546269230 0.677318380 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780328090 0.201052650 0.556236650 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914288200 0.430840580 0.586330650 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699666870 0.437564030 0.514739460 0.752439570 0.100971920 0.360115750 0.666861700 0.099682070 0.652413390 0.501895550 0.189427200 0.338209490 0.393379890 0.149143360 0.663401900 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822000580 0.719771480 0.587268200 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.882946290 0.979079910 0.594020830 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.686942300 0.908972550 0.519526130 0.769855280 0.625497020 0.360065400 0.672408130 0.573542910 0.665483090 0.513820880 0.684917630 0.334504850 0.399401650 0.618991550 0.673122930 0.562357190 0.337309680 0.700945220 0.543120140 0.278468070 0.587602880 0.833971480 0.784408860 0.699695370 0.121031090 0.366499780 0.671650020 0.156768070 0.650432370 0.621115160 0.759201330 0.435033250 0.760918640 0.523913570 0.569324900 0.766121970 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 0.612786860 0.233487840 0.563629750 0.080763670 0.018207920 0.618335280 0.771432480 0.861723930 0.696305780 0.146106290 0.269075160 0.672715200 0.105188810 0.618750860 0.654466310 0.830529600 0.503244590 0.766786360 0.552356490 0.557854660 0.805764250 0.371356820 0.680392970 0.702988460 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 0.30361235 0.08996282 0.60946808 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34053706 0.35102378 0.53722227 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31553824 0.59876875 0.61351894 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33882293 0.84219495 0.53852671 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81136378 0.12330178 0.61720624 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83159872 0.35419460 0.53626262 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81474887 0.65878521 0.65366467 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83413930 0.85674496 0.54541109 0.96410676 0.38975083 0.65058228 0.54305816 0.21919107 0.65358224 0.62600149 0.48380710 0.72227617 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30619373 0.18908150 0.55289235 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35267681 0.44267409 0.59529847 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19131966 0.40609884 0.51457177 0.26096899 0.07372106 0.35657972 0.15030515 0.07523239 0.63683914 0.00764254 0.14816202 0.33641178 0.89572651 0.23259173 0.65794329 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37117130 0.68821857 0.55924060 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37205368 0.94408798 0.59190649 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.17999272 0.86949710 0.51998038 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93307266 0.54626923 0.67731838 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78032809 0.20105265 0.55623665 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91428820 0.43084058 0.58633065 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69966687 0.43756403 0.51473946 0.75243957 0.10097192 0.36011575 0.66686170 0.09968207 0.65241339 0.50189555 0.18942720 0.33820949 0.39337989 0.14914336 0.66340190 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82200058 0.71977148 0.58726820 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88294629 0.97907991 0.59402083 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68694230 0.90897255 0.51952613 0.76985528 0.62549702 0.36006540 0.67240813 0.57354291 0.66548309 0.51382088 0.68491763 0.33450485 0.39940165 0.61899155 0.67312293 0.56235719 0.33730968 0.70094522 0.54312014 0.27846807 0.58760288 0.83397148 0.78440886 0.69969537 0.12103109 0.36649978 0.67165002 0.15676807 0.65043237 0.62111516 0.75920133 0.43503325 0.76091864 0.52391357 0.56932490 0.76612197 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 0.61278686 0.23348784 0.56362975 0.08076367 0.01820792 0.61833528 0.77143248 0.86172393 0.69630578 0.14610629 0.26907516 0.67271520 0.10518881 0.61875086 0.65446631 0.83052960 0.50324459 0.76678636 0.55235649 0.55785466 0.80576425 0.37135682 0.68039297 0.70298846 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.95849589 0.87662651 14.27842315 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31830208 3.42048804 12.58587143 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.07470558 5.83459431 14.37332540 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30159905 8.20661710 12.61643143 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90618831 1.20149200 14.45971028 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10336404 3.45138552 12.56338906 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93917371 6.41941390 15.31384672 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12812026 8.34839705 12.77771648 9.39456478 3.79785681 15.24163347 5.29173249 2.13586793 15.31191557 6.09995884 4.71437120 16.92125498 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98364969 1.84247064 12.95298505 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.43659569 4.31355799 13.94646206 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86427999 3.95715705 12.05522276 2.54296535 0.71836160 8.35383557 1.46462148 0.73308848 14.91966358 0.07447136 1.44373813 7.88134753 8.72824575 2.26644825 15.41408486 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.61681192 6.70622198 13.10170982 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62541012 9.19949539 13.86699584 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75390666 8.47265798 12.18193395 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.09215858 5.32302218 15.86799826 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60376661 1.95912136 13.03133424 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90911679 4.19824848 13.73636684 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81777787 4.26376393 12.05915135 7.33201195 0.98390270 8.43667655 6.49811380 0.97133399 15.28453213 4.89063085 1.84583925 7.92346370 3.83321953 1.45330063 15.54196742 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.00983669 7.01368363 13.75833146 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.60371119 9.54046795 13.91652992 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69378559 8.85731940 12.17129193 7.50171620 6.09504312 8.43549697 6.55215999 5.58878565 15.59072488 5.00683508 6.67405656 7.83667258 3.89189749 6.03165174 15.76970860 5.47978841 3.28685346 16.42152031 5.29233644 2.71348198 13.76617224 8.12648497 7.64353094 16.39223923 1.17936567 3.57129114 15.73520174 1.52759824 6.33802115 14.55128721 7.39790070 4.23910320 17.82655840 5.10518148 5.54768401 17.94846035 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 5.97119126 2.27518023 13.20453742 0.78698704 0.17742380 14.48616107 7.51708494 8.39691373 16.31282900 1.42370644 2.62195446 15.76015644 1.02499343 6.02930638 15.33262728 8.09294619 4.90377632 17.96402547 5.38233839 5.43591432 18.87718700 3.61861969 6.62996683 16.46938868 -------------------------------------------------------------------------------------------------------- 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 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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 1346 Maximum index for augmentation-charges 1352 (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) : 0.4236458E+04 (-0.2386314E+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 = 46151.47944693 -Hartree energ DENC = -76257.13621990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91678251 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01332021 eigenvalues EBANDS = -1930.87518178 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.45806437 eV energy without entropy = 4236.44474417 energy(sigma->0) = 4236.45362430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664250E+04 (-0.4564197E+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 = 46151.47944693 -Hartree energ DENC = -76257.13621990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91678251 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01074013 eigenvalues EBANDS = -6595.12218746 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.79152139 eV energy without entropy = -427.80226152 energy(sigma->0) = -427.79510143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151472E+03 (-0.5129790E+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 = 46151.47944693 -Hartree energ DENC = -76257.13621990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91678251 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19094229 eigenvalues EBANDS = -7110.44959108 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.93872284 eV energy without entropy = -943.12966513 energy(sigma->0) = -943.00237027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1229531E+02 (-0.1225024E+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 = 46151.47944693 -Hartree energ DENC = -76257.13621990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91678251 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19484003 eigenvalues EBANDS = -7122.74880269 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.23403672 eV energy without entropy = -955.42887674 energy(sigma->0) = -955.29898339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4038536E+00 (-0.4033104E+00) number of electron 560.0000411 magnetization augmentation part 51.8792572 magnetization Broyden mixing: rms(total) = 0.81246E+01 rms(broyden)= 0.81190E+01 rms(prec ) = 0.84371E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -76257.13621990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.91678251 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19468028 eigenvalues EBANDS = -7123.15249659 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.63789036 eV energy without entropy = -955.83257064 energy(sigma->0) = -955.70278379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080032E+03 (-0.4714679E+02) number of electron 560.0000345 magnetization augmentation part 42.2395682 magnetization Broyden mixing: rms(total) = 0.37623E+01 rms(broyden)= 0.37600E+01 rms(prec ) = 0.37958E+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 = 46151.47944693 -Hartree energ DENC = -77581.04057448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.77093785 PAW double counting = 45904.29993497 -45507.66354761 entropy T*S EENTRO = 0.06541439 eigenvalues EBANDS = -5751.26350935 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.63472631 eV energy without entropy = -847.70014070 energy(sigma->0) = -847.65653111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.5522265E+00 (-0.1466896E+01) number of electron 560.0000343 magnetization augmentation part 41.5575355 magnetization Broyden mixing: rms(total) = 0.14747E+01 rms(broyden)= 0.14745E+01 rms(prec ) = 0.15050E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2830 1.2830 1.2830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -77800.29395782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.91736505 PAW double counting = 65531.22402559 -65134.26637908 entropy T*S EENTRO = 0.10791338 eigenvalues EBANDS = -5542.96808487 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08249983 eV energy without entropy = -847.19041321 energy(sigma->0) = -847.11847096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.3446685E+00 (-0.1696095E+00) number of electron 560.0000346 magnetization augmentation part 41.7724166 magnetization Broyden mixing: rms(total) = 0.60784E+00 rms(broyden)= 0.60776E+00 rms(prec ) = 0.62648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 1.0711 1.0711 2.3628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -77915.33010866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.94779889 PAW double counting = 75807.98894072 -75411.06459212 entropy T*S EENTRO = 0.05169953 eigenvalues EBANDS = -5431.52818761 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73783132 eV energy without entropy = -846.78953085 energy(sigma->0) = -846.75506450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.8869293E-01 (-0.6836773E-01) number of electron 560.0000346 magnetization augmentation part 41.7024614 magnetization Broyden mixing: rms(total) = 0.15075E+00 rms(broyden)= 0.15044E+00 rms(prec ) = 0.16634E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 2.4561 1.1246 1.1246 0.8362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78035.66334619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21557447 PAW double counting = 83016.58334230 -82620.21648646 entropy T*S EENTRO = 0.07489223 eigenvalues EBANDS = -5315.83973266 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64913839 eV energy without entropy = -846.72403062 energy(sigma->0) = -846.67410247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.7784937E-02 (-0.1798708E-01) number of electron 560.0000346 magnetization augmentation part 41.6712157 magnetization Broyden mixing: rms(total) = 0.13946E+00 rms(broyden)= 0.13880E+00 rms(prec ) = 0.15881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2372 2.4890 1.2817 1.0556 0.8696 0.4901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78060.56885948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.06453285 PAW double counting = 83195.77993079 -82799.41958455 entropy T*S EENTRO = 0.09629840 eigenvalues EBANDS = -5291.79028937 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64135345 eV energy without entropy = -846.73765185 energy(sigma->0) = -846.67345292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.4156703E-01 (-0.5914161E-02) number of electron 560.0000345 magnetization augmentation part 41.6638428 magnetization Broyden mixing: rms(total) = 0.84152E-01 rms(broyden)= 0.83664E-01 rms(prec ) = 0.95300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2000 2.5242 1.3376 1.0609 0.9368 0.9368 0.4037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78072.74991795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27870197 PAW double counting = 83095.97039365 -82699.57354843 entropy T*S EENTRO = 0.13178873 eigenvalues EBANDS = -5279.85382231 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59978642 eV energy without entropy = -846.73157515 energy(sigma->0) = -846.64371600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3408 total energy-change (2. order) : 0.7445458E-02 (-0.7539931E-02) number of electron 560.0000345 magnetization augmentation part 41.6700454 magnetization Broyden mixing: rms(total) = 0.60657E-01 rms(broyden)= 0.60499E-01 rms(prec ) = 0.71005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1729 2.5561 1.4668 1.1088 1.1088 1.0647 0.4526 0.4526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78085.21252842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40512337 PAW double counting = 82943.32278778 -82546.87159131 entropy T*S EENTRO = 0.13626518 eigenvalues EBANDS = -5267.56901548 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59234096 eV energy without entropy = -846.72860614 energy(sigma->0) = -846.63776269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.7746636E-02 (-0.2262978E-02) number of electron 560.0000345 magnetization augmentation part 41.6692049 magnetization Broyden mixing: rms(total) = 0.33153E-01 rms(broyden)= 0.33041E-01 rms(prec ) = 0.44264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1603 2.5544 1.4913 1.2517 1.2517 1.0730 0.6963 0.4822 0.4822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78097.85837005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53834593 PAW double counting = 82766.61663090 -82370.12003845 entropy T*S EENTRO = 0.14140088 eigenvalues EBANDS = -5255.09918144 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58459432 eV energy without entropy = -846.72599520 energy(sigma->0) = -846.63172795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.6253649E-04 (-0.1903738E-02) number of electron 560.0000345 magnetization augmentation part 41.6671992 magnetization Broyden mixing: rms(total) = 0.40666E-01 rms(broyden)= 0.40455E-01 rms(prec ) = 0.55854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1684 2.5408 2.5408 1.0475 1.0475 0.9659 0.9659 0.4942 0.4942 0.4190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78108.34072459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60684097 PAW double counting = 82680.02875242 -82283.50972172 entropy T*S EENTRO = 0.14435826 eigenvalues EBANDS = -5244.71065505 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58453179 eV energy without entropy = -846.72889005 energy(sigma->0) = -846.63265121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) :-0.1931302E-02 (-0.6447717E-02) number of electron 560.0000344 magnetization augmentation part 41.6667683 magnetization Broyden mixing: rms(total) = 0.66007E-01 rms(broyden)= 0.65444E-01 rms(prec ) = 0.86518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1143 2.5515 2.4220 1.1513 1.1513 1.0376 1.0376 0.6939 0.4597 0.4597 0.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78120.43977779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70160921 PAW double counting = 82463.26822647 -82066.70406729 entropy T*S EENTRO = 0.14820114 eigenvalues EBANDS = -5232.75727275 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58646309 eV energy without entropy = -846.73466423 energy(sigma->0) = -846.63586347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) : 0.5820422E-02 (-0.1063272E-02) number of electron 560.0000344 magnetization augmentation part 41.6650293 magnetization Broyden mixing: rms(total) = 0.31732E-01 rms(broyden)= 0.31661E-01 rms(prec ) = 0.42051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0949 2.5691 2.3646 1.3286 1.3286 1.0400 1.0400 0.6381 0.6381 0.4366 0.4366 0.2238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78125.73752216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.72794721 PAW double counting = 82483.38849913 -82086.82156091 entropy T*S EENTRO = 0.14790524 eigenvalues EBANDS = -5227.48252911 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58064267 eV energy without entropy = -846.72854791 energy(sigma->0) = -846.62994442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.5248890E-03 (-0.6875214E-03) number of electron 560.0000345 magnetization augmentation part 41.6650026 magnetization Broyden mixing: rms(total) = 0.12673E-01 rms(broyden)= 0.12363E-01 rms(prec ) = 0.18561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1158 2.6849 2.4625 1.3332 1.3332 1.0606 1.0606 0.9215 0.9215 0.4739 0.4739 0.4480 0.2155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78132.85885702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74975710 PAW double counting = 82487.40455888 -82090.82968409 entropy T*S EENTRO = 0.14795182 eigenvalues EBANDS = -5220.39151218 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58116756 eV energy without entropy = -846.72911938 energy(sigma->0) = -846.63048483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.2584242E-02 (-0.2441114E-03) number of electron 560.0000345 magnetization augmentation part 41.6670953 magnetization Broyden mixing: rms(total) = 0.10883E-01 rms(broyden)= 0.10813E-01 rms(prec ) = 0.14671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1492 3.1039 2.5483 1.3917 1.3917 1.1994 1.1994 0.8733 0.7848 0.7848 0.5020 0.4722 0.4722 0.2160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78142.85822087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77462416 PAW double counting = 82471.52462895 -82074.93520947 entropy T*S EENTRO = 0.14990712 eigenvalues EBANDS = -5210.43609961 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58375180 eV energy without entropy = -846.73365892 energy(sigma->0) = -846.63372084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2694642E-02 (-0.1734279E-03) number of electron 560.0000345 magnetization augmentation part 41.6669524 magnetization Broyden mixing: rms(total) = 0.81984E-02 rms(broyden)= 0.81785E-02 rms(prec ) = 0.10827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 3.5374 2.5803 1.4934 1.4934 1.3668 1.1140 0.8714 0.8714 0.8141 0.7084 0.4797 0.4797 0.4694 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78149.81082424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79996282 PAW double counting = 82459.55688726 -82062.96263556 entropy T*S EENTRO = 0.15041064 eigenvalues EBANDS = -5203.51686528 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58644644 eV energy without entropy = -846.73685708 energy(sigma->0) = -846.63658332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2648559E-02 (-0.8552124E-04) number of electron 560.0000345 magnetization augmentation part 41.6662554 magnetization Broyden mixing: rms(total) = 0.70285E-02 rms(broyden)= 0.70184E-02 rms(prec ) = 0.92831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2039 3.9043 2.5914 1.9763 1.3286 1.3286 0.9348 0.9348 1.0469 0.9126 0.7345 0.7345 0.4743 0.4743 0.4667 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78154.94520007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81534413 PAW double counting = 82472.73612927 -82076.14263896 entropy T*S EENTRO = 0.15048679 eigenvalues EBANDS = -5198.39983407 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58909500 eV energy without entropy = -846.73958179 energy(sigma->0) = -846.63925726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.1877855E-02 (-0.4597425E-04) number of electron 560.0000345 magnetization augmentation part 41.6657766 magnetization Broyden mixing: rms(total) = 0.40179E-02 rms(broyden)= 0.39772E-02 rms(prec ) = 0.50863E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2521 4.5261 2.6281 2.3407 1.3755 1.3755 0.8824 0.8824 1.0185 1.0185 0.9058 0.9058 0.4733 0.4733 0.5450 0.4665 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78158.14421734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82187342 PAW double counting = 82500.10341304 -82103.51406575 entropy T*S EENTRO = 0.15070603 eigenvalues EBANDS = -5195.20530017 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59097285 eV energy without entropy = -846.74167889 energy(sigma->0) = -846.64120820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1452583E-02 (-0.2762011E-04) number of electron 560.0000345 magnetization augmentation part 41.6652346 magnetization Broyden mixing: rms(total) = 0.44259E-02 rms(broyden)= 0.44111E-02 rms(prec ) = 0.56346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2710 5.1943 2.6306 2.1855 1.4147 1.4147 1.0915 1.0721 1.0721 0.9018 0.9018 0.7828 0.7828 0.4750 0.4750 0.4658 0.5312 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78160.58207072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82764806 PAW double counting = 82514.04595874 -82117.45965177 entropy T*S EENTRO = 0.15089759 eigenvalues EBANDS = -5192.77182526 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59242544 eV energy without entropy = -846.74332303 energy(sigma->0) = -846.64272463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2859 total energy-change (2. order) :-0.7152932E-03 (-0.1134943E-04) number of electron 560.0000345 magnetization augmentation part 41.6652305 magnetization Broyden mixing: rms(total) = 0.18869E-02 rms(broyden)= 0.18565E-02 rms(prec ) = 0.24005E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3305 6.0103 2.6530 2.1008 2.1008 1.2140 1.2140 1.0896 1.0896 0.8964 0.8964 0.8917 0.8917 0.7448 0.4760 0.4760 0.4719 0.5160 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78161.73656011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82899680 PAW double counting = 82512.58207304 -82115.99608365 entropy T*S EENTRO = 0.15100695 eigenvalues EBANDS = -5191.61919168 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59314073 eV energy without entropy = -846.74414768 energy(sigma->0) = -846.64347638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.5411644E-03 (-0.5585789E-05) number of electron 560.0000345 magnetization augmentation part 41.6651799 magnetization Broyden mixing: rms(total) = 0.12653E-02 rms(broyden)= 0.12600E-02 rms(prec ) = 0.15526E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 6.6617 2.7869 2.5206 1.6791 1.6791 1.1463 1.1463 1.1104 1.1104 0.8662 0.8662 0.8871 0.7582 0.7582 0.4762 0.4762 0.4764 0.5026 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78162.35513477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82762868 PAW double counting = 82515.65537110 -82119.07011890 entropy T*S EENTRO = 0.15074648 eigenvalues EBANDS = -5190.99879241 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59368190 eV energy without entropy = -846.74442838 energy(sigma->0) = -846.64393072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2076 total energy-change (2. order) :-0.2873724E-03 (-0.2583459E-05) number of electron 560.0000345 magnetization augmentation part 41.6653822 magnetization Broyden mixing: rms(total) = 0.10619E-02 rms(broyden)= 0.10539E-02 rms(prec ) = 0.13551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 7.1365 3.0458 2.5396 1.9606 1.4028 1.4028 1.1149 1.1149 1.1438 0.8728 0.8728 0.9332 0.9332 0.7809 0.7809 0.4762 0.4762 0.4747 0.5073 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78162.67624429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82596510 PAW double counting = 82517.81081059 -82121.22577574 entropy T*S EENTRO = 0.15066372 eigenvalues EBANDS = -5190.67600656 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59396927 eV energy without entropy = -846.74463298 energy(sigma->0) = -846.64419051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1426173E-03 (-0.1281115E-05) number of electron 560.0000345 magnetization augmentation part 41.6653154 magnetization Broyden mixing: rms(total) = 0.39991E-03 rms(broyden)= 0.39505E-03 rms(prec ) = 0.51129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 7.5348 3.2293 2.5233 2.1217 1.4972 1.4972 1.1949 1.1949 0.8744 0.8744 0.9915 0.9915 0.9239 0.9239 0.7923 0.7923 0.4762 0.4762 0.4745 0.5072 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78162.82685651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82672033 PAW double counting = 82516.55625404 -82119.97160757 entropy T*S EENTRO = 0.15068742 eigenvalues EBANDS = -5190.52592751 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59411189 eV energy without entropy = -846.74479930 energy(sigma->0) = -846.64434103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.6024341E-04 (-0.5423279E-06) number of electron 560.0000345 magnetization augmentation part 41.6652856 magnetization Broyden mixing: rms(total) = 0.27529E-03 rms(broyden)= 0.27431E-03 rms(prec ) = 0.34054E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4616 7.6038 3.6880 2.5415 2.1607 2.1607 1.2177 1.2177 1.1516 1.1516 1.0368 1.0368 0.8676 0.8676 0.8676 0.8676 0.7844 0.7844 0.4762 0.4762 0.4745 0.5073 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78162.85765886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82680682 PAW double counting = 82515.65166562 -82119.06693010 entropy T*S EENTRO = 0.15063479 eigenvalues EBANDS = -5190.49530832 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59417213 eV energy without entropy = -846.74480692 energy(sigma->0) = -846.64438373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.3278922E-04 (-0.3122592E-06) number of electron 560.0000345 magnetization augmentation part 41.6652917 magnetization Broyden mixing: rms(total) = 0.23266E-03 rms(broyden)= 0.23224E-03 rms(prec ) = 0.27090E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4978 7.9255 4.1132 2.5565 2.5565 1.9721 1.4088 1.4088 1.1600 1.1600 0.8728 0.8728 1.0593 1.0593 0.9280 0.9280 0.7786 0.7786 0.7600 0.4762 0.4762 0.4744 0.5079 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78162.85081136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82671947 PAW double counting = 82515.18387078 -82118.59896485 entropy T*S EENTRO = 0.15059593 eigenvalues EBANDS = -5190.50223281 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59420492 eV energy without entropy = -846.74480085 energy(sigma->0) = -846.64440356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1037824E-04 (-0.1691483E-06) number of electron 560.0000345 magnetization augmentation part 41.6653242 magnetization Broyden mixing: rms(total) = 0.14607E-03 rms(broyden)= 0.14536E-03 rms(prec ) = 0.16313E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4899 7.9244 4.1962 2.6266 2.5506 2.0390 1.5564 1.5564 1.1788 1.1788 0.8667 0.8667 0.9783 0.9783 1.0477 1.0477 0.7909 0.7909 0.7164 0.7164 0.2159 0.4762 0.4762 0.4744 0.5077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78162.84236744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82655293 PAW double counting = 82514.65360967 -82118.06850636 entropy T*S EENTRO = 0.15054871 eigenvalues EBANDS = -5190.51067074 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59421530 eV energy without entropy = -846.74476401 energy(sigma->0) = -846.64439820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2416848E-05 (-0.8228719E-07) number of electron 560.0000345 magnetization augmentation part 41.6653242 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46151.47944693 -Hartree energ DENC = -78162.83813835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82662805 PAW double counting = 82514.65794910 -82118.07283707 entropy T*S EENTRO = 0.15052923 eigenvalues EBANDS = -5190.51496659 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59421771 eV energy without entropy = -846.74474694 energy(sigma->0) = -846.64439412 -------------------------------------------------------------------------------------------------------- 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 -90.0917 2 -90.1102 3 -90.1418 4 -89.9231 5 -89.9645 6 -90.1070 7 -90.2696 8 -90.0482 9 -90.0657 10 -89.6273 11 -89.9226 12 -90.2144 13 -90.1047 14 -90.0139 15 -90.2148 16 -90.0716 17 -90.9471 18 -89.9269 19 -90.1823 20 -90.0765 21 -90.2481 22 -90.0102 23 -89.9999 24 -90.5380 25 -89.9278 26 -90.3286 27 -90.0879 28 -91.0690 29 -90.6465 30 -90.3987 31 -90.1236 32 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-.609E+01 -.549E+01 -.127E+01 0.615E-04 -.283E-04 -.113E-03 -.665E+01 -.455E+01 -.195E+03 0.874E+01 0.376E+01 0.203E+03 -.212E+01 0.791E+00 -.784E+01 -.287E-04 -.536E-04 -.178E-03 0.358E+02 -.766E+02 -.204E+03 -.382E+02 0.821E+02 0.211E+03 0.224E+01 -.529E+01 -.650E+01 0.863E-04 -.297E-03 -.393E-03 ----------------------------------------------------------------------------------------------- -.927E+02 -.845E+02 0.472E+02 0.412E-12 0.412E-12 0.327E-11 0.926E+02 0.845E+02 -.472E+02 0.814E-03 0.757E-03 0.526E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.040291 0.018506 0.033301 3.58065 1.22216 7.20237 -0.056899 -0.052699 0.029247 2.95850 0.87663 14.27842 0.009039 -0.008298 0.011453 0.91763 3.88766 3.51309 -0.024844 -0.008110 0.093562 0.84938 3.73618 10.84339 -0.219185 0.283549 -0.645755 3.36384 3.62790 5.36278 0.018600 0.007127 0.076449 3.31830 3.42049 12.58587 0.012733 -0.022769 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0.136824 0.94317 1.12583 2.52410 -0.000681 -0.005175 0.005979 1.88421 2.93589 1.71068 0.007043 -0.012354 0.020102 0.87289 5.99837 2.57787 -0.000311 -0.008098 0.011428 1.98471 7.71363 1.67129 0.001293 -0.009752 0.034879 5.71013 0.85173 2.54231 0.001281 -0.014404 -0.011772 6.65283 2.60701 1.68821 0.002119 -0.006651 0.025668 5.71277 5.72099 2.54868 0.005599 -0.006711 0.008875 6.70632 7.45709 1.67235 0.008039 -0.012055 0.031446 5.97119 2.27518 13.20454 -0.000433 0.022690 0.008267 0.78699 0.17742 14.48616 -0.013582 -0.005631 -0.008395 7.51708 8.39691 16.31283 0.018073 0.012259 0.013880 1.42371 2.62195 15.76016 0.012998 0.009720 0.000728 1.02499 6.02931 15.33263 -0.013272 0.012554 -0.032771 8.09295 4.90378 17.96403 0.037630 -0.025472 -0.001934 5.38234 5.43591 18.87719 -0.030733 0.001013 -0.182916 3.61862 6.62997 16.46939 -0.117159 0.223557 0.240742 ----------------------------------------------------------------------------------- total drift: -0.025222 -0.014756 0.038663 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5942177132 eV energy without entropy= -846.7447469385 energy(sigma->0) = -846.64439412 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.517 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 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.607 0.931 0.474 2.013 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.991 0.505 2.127 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.519 2.124 13 0.619 0.974 0.508 2.102 14 0.628 1.002 0.530 2.161 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.949 0.474 2.043 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 1.033 0.558 2.228 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 2.007 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 0.625 0.972 0.492 2.089 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 4.237 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 1.238 2.996 0.006 4.240 40 1.235 2.990 0.006 4.230 41 1.234 2.977 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 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.236 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 2.985 0.007 4.233 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 4.236 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 2.998 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.259 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 2.952 0.007 4.199 77 1.231 3.006 0.005 4.241 78 1.242 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 2.963 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 4.187 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 4.215 91 1.231 3.009 0.005 4.245 92 1.240 2.966 0.006 4.213 93 1.230 3.008 0.005 4.243 94 1.240 2.979 0.010 4.229 95 1.229 3.001 0.005 4.235 96 1.247 2.976 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 2.955 0.011 4.211 101 1.247 2.943 0.011 4.202 102 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 0.159 113 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 0.153 0.006 0.000 0.159 117 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 108.15 239.30 16.11 363.56 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. 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): 1088.135 User time (sec): 880.795 System time (sec): 207.340 Elapsed time (sec): 1088.767 Maximum memory used (kb): 950676. Average memory used (kb): N/A Minor page faults: 330300 Major page faults: 0 Voluntary context switches: 25704