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 2025.06.30 22:52:57 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 0.089 0.610- 55 1.62 45 1.63 78 1.64 35 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- 43 1.64 39 1.65 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 0.319 0.599 0.615- 94 1.61 39 1.63 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 0.841 0.539- 57 1.61 51 1.62 59 1.63 55 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 0.122 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 0.831 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 0.816 0.657 0.653- 97 1.64 92 1.65 82 1.66 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 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71 29 0.964 0.389 0.650- 98 1.63 70 1.63 62 1.68 47 1.68 30 0.545 0.216 0.653- 95 1.62 78 1.63 96 1.65 76 1.68 31 0.620 0.487 0.722- 101 1.64 95 1.66 92 1.68 100 1.69 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 0.308 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 0.354 0.442 0.596- 10 1.63 7 1.65 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 1.68 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 0.374 0.687 0.560- 14 1.62 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 0.943 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 0.935 0.546 0.677- 29 1.68 24 1.68 63 0.552 0.991 0.105- 106 1.00 25 1.61 64 0.569 0.084 0.442- 26 1.62 15 1.63 65 0.811 0.198 0.257- 16 1.62 20 1.62 66 0.781 0.200 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 0.095 0.651- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.395 0.147 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 0.824 0.719 0.587- 28 1.66 24 1.66 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 0.885 0.979 0.593- 17 1.66 28 1.71 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 0.674 0.570 0.663- 24 1.65 31 1.68 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.398 0.620 0.675- 117 0.98 10 1.61 95 0.566 0.334 0.701- 30 1.62 31 1.66 96 0.545 0.278 0.588- 110 0.98 30 1.65 97 0.832 0.783 0.699- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.63 99 0.160 0.651 0.622- 114 0.98 10 1.64 100 0.759 0.432 0.759- 115 0.97 31 1.69 101 0.529 0.572 0.769- 116 0.93 31 1.64 102 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 0.019 0.618- 45 0.98 112 0.770 0.861 0.695- 97 0.97 113 0.146 0.267 0.673- 98 0.98 114 0.106 0.617 0.654- 99 0.98 115 0.831 0.497 0.766- 100 0.97 116 0.552 0.556 0.807- 101 0.93 117 0.373 0.689 0.704- 94 0.98 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 0.304344560 0.089293000 0.609562970 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340600850 0.350856000 0.537162130 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.319392860 0.598856490 0.615497380 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339385180 0.841237800 0.538623370 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.812498870 0.122003200 0.616591850 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831474190 0.353789760 0.536181650 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.816093660 0.657355960 0.652889140 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834663060 0.856600180 0.545108520 0.964272380 0.388759080 0.650452100 0.545256590 0.215736090 0.653339400 0.619815090 0.486949190 0.722032100 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307714960 0.188662710 0.552841990 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353734680 0.442467850 0.595907570 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191436050 0.405884100 0.514674740 0.260968990 0.073721060 0.356579720 0.150980020 0.075772210 0.636818360 0.007642540 0.148162020 0.336411780 0.895854090 0.231535280 0.657545050 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.374306570 0.687492000 0.560279590 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.371694490 0.943081720 0.592197850 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180789580 0.868080620 0.519872250 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.935157680 0.546173080 0.676948680 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.781079820 0.200215540 0.555753120 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914146660 0.430351030 0.586307300 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699807440 0.437184180 0.514758410 0.752439570 0.100971920 0.360115750 0.668195750 0.095472430 0.651477020 0.501895550 0.189427200 0.338209490 0.394520710 0.147300510 0.663319370 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.823727820 0.719319760 0.586741490 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.885426470 0.978540130 0.593369620 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687359940 0.908832120 0.519518260 0.769855280 0.625497020 0.360065400 0.673799460 0.569571130 0.663360430 0.513820880 0.684917630 0.334504850 0.397582390 0.619809970 0.675421240 0.566310140 0.333653950 0.700988310 0.544961610 0.277664220 0.587797710 0.831543530 0.782563890 0.699391840 0.121095580 0.364760490 0.671877240 0.159892110 0.650878670 0.621603200 0.758676700 0.432034190 0.758800580 0.528676930 0.572336740 0.768676160 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 0.613900650 0.233375760 0.563362460 0.081336560 0.018615250 0.618348170 0.770179420 0.860568220 0.695494610 0.145676270 0.267248530 0.672553410 0.106423080 0.617420800 0.654130210 0.831342020 0.497426530 0.765972020 0.551978480 0.556439580 0.806791100 0.372929310 0.688569350 0.703969280 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 0.30434456 0.08929300 0.60956297 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34060085 0.35085600 0.53716213 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31939286 0.59885649 0.61549738 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33938518 0.84123780 0.53862337 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81249887 0.12200320 0.61659185 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83147419 0.35378976 0.53618165 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81609366 0.65735596 0.65288914 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83466306 0.85660018 0.54510852 0.96427238 0.38875908 0.65045210 0.54525659 0.21573609 0.65333940 0.61981509 0.48694919 0.72203210 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30771496 0.18866271 0.55284199 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35373468 0.44246785 0.59590757 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19143605 0.40588410 0.51467474 0.26096899 0.07372106 0.35657972 0.15098002 0.07577221 0.63681836 0.00764254 0.14816202 0.33641178 0.89585409 0.23153528 0.65754505 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37430657 0.68749200 0.56027959 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37169449 0.94308172 0.59219785 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18078958 0.86808062 0.51987225 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93515768 0.54617308 0.67694868 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78107982 0.20021554 0.55575312 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91414666 0.43035103 0.58630730 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69980744 0.43718418 0.51475841 0.75243957 0.10097192 0.36011575 0.66819575 0.09547243 0.65147702 0.50189555 0.18942720 0.33820949 0.39452071 0.14730051 0.66331937 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82372782 0.71931976 0.58674149 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88542647 0.97854013 0.59336962 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68735994 0.90883212 0.51951826 0.76985528 0.62549702 0.36006540 0.67379946 0.56957113 0.66336043 0.51382088 0.68491763 0.33450485 0.39758239 0.61980997 0.67542124 0.56631014 0.33365395 0.70098831 0.54496161 0.27766422 0.58779771 0.83154353 0.78256389 0.69939184 0.12109558 0.36476049 0.67187724 0.15989211 0.65087867 0.62160320 0.75867670 0.43203419 0.75880058 0.52867693 0.57233674 0.76867616 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 0.61390065 0.23337576 0.56336246 0.08133656 0.01861525 0.61834817 0.77017942 0.86056822 0.69549461 0.14567627 0.26724853 0.67255341 0.10642308 0.61742080 0.65413021 0.83134202 0.49742653 0.76597202 0.55197848 0.55643958 0.80679110 0.37292931 0.68856935 0.70396928 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96563078 0.87009957 14.28064620 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31892367 3.41885314 12.58446249 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.11226623 5.83544927 14.41967566 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30707780 8.19729032 12.61869595 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91724899 1.18883822 14.44531655 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10215058 3.44744063 12.56149212 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.95227777 6.40548683 15.29567785 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13322395 8.34698627 12.77062797 9.39617864 3.78819288 15.23858365 5.31315470 2.10220150 15.30622639 6.03967658 4.74498873 16.91553699 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99847304 1.83838982 12.95180523 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44690392 4.31154832 13.96073186 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86541413 3.95506455 12.05763511 2.54296535 0.71836160 8.35383557 1.47119763 0.73834866 14.91917676 0.07447136 1.44373813 7.88134753 8.72948893 2.25615386 15.40475502 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64736300 6.69914205 13.12605095 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62191005 9.18969007 13.87382173 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.76167152 8.45885535 12.17940071 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.11247568 5.32208527 15.85933705 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.61109171 1.95096429 13.02000625 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90773758 4.19347815 13.73581981 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81914763 4.26006255 12.05959531 7.33201195 0.98390270 8.43667655 6.51111321 0.93031391 15.26259515 4.89063085 1.84583925 7.92346370 3.84433604 1.43534331 15.54003394 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.02666747 7.00928192 13.74599187 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.62787886 9.53520816 13.90127358 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69785521 8.85595100 12.17110755 7.50171620 6.09504312 8.43549697 6.56571755 5.55008335 15.54099588 5.00683508 6.67405656 7.83667258 3.87417003 6.03962669 15.82355268 5.51830722 3.25123086 16.42252981 5.31028032 2.70564901 13.77073665 8.10282625 7.62555296 16.38512822 1.17999408 3.55434294 15.74052498 1.55803989 6.34237004 14.56272086 7.39278854 4.20987940 17.77693717 5.15159718 5.57703234 18.00829910 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 5.98204438 2.27408809 13.19827544 0.79256947 0.18139295 14.48646306 7.50487473 8.38565212 16.29382516 1.41951619 2.60415520 15.75636607 1.03702055 6.01634585 15.32475324 8.10086267 4.84708328 17.94494737 5.37865494 5.42212533 18.90124372 3.63394253 6.70964009 16.49236702 -------------------------------------------------------------------------------------------------------- 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 426151. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12085. 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 1351 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) : 0.4235141E+04 (-0.2386170E+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 = 46145.96315964 -Hartree energ DENC = -76253.91341834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.79286217 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01060752 eigenvalues EBANDS = -1929.77181788 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4235.14130952 eV energy without entropy = 4235.13070200 energy(sigma->0) = 4235.13777368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4661817E+04 (-0.4561544E+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 = 46145.96315964 -Hartree energ DENC = -76253.91341834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.79286217 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01465742 eigenvalues EBANDS = -6591.59303918 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.67586188 eV energy without entropy = -426.69051930 energy(sigma->0) = -426.68074769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5160836E+03 (-0.5138565E+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 = 46145.96315964 -Hartree energ DENC = -76253.91341834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.79286217 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.11696792 eigenvalues EBANDS = -7107.77897676 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.75948896 eV energy without entropy = -942.87645689 energy(sigma->0) = -942.79847827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1236916E+02 (-0.1232351E+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 = 46145.96315964 -Hartree energ DENC = -76253.91341834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.79286217 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.12518773 eigenvalues EBANDS = -7120.15636104 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.12865343 eV energy without entropy = -955.25384116 energy(sigma->0) = -955.17038267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4079904E+00 (-0.4074816E+00) number of electron 560.0000466 magnetization augmentation part 51.8899118 magnetization Broyden mixing: rms(total) = 0.81186E+01 rms(broyden)= 0.81130E+01 rms(prec ) = 0.84315E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -76253.91341834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.79286217 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.12351664 eigenvalues EBANDS = -7120.56268035 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.53664383 eV energy without entropy = -955.66016048 energy(sigma->0) = -955.57781605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.1080283E+03 (-0.4712608E+02) number of electron 560.0000395 magnetization augmentation part 42.2473652 magnetization Broyden mixing: rms(total) = 0.37629E+01 rms(broyden)= 0.37606E+01 rms(prec ) = 0.37971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1319 1.1319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -77581.34996936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.65456608 PAW double counting = 45855.89481599 -45459.25701383 entropy T*S EENTRO = 0.10535302 eigenvalues EBANDS = -5745.23646724 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.50838471 eV energy without entropy = -847.61373773 energy(sigma->0) = -847.54350238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.6172615E+00 (-0.1480293E+01) number of electron 560.0000395 magnetization augmentation part 41.5661740 magnetization Broyden mixing: rms(total) = 0.14805E+01 rms(broyden)= 0.14802E+01 rms(prec ) = 0.15097E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2845 1.2548 1.3142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -77802.94263992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.74816084 PAW double counting = 65390.15243685 -64993.19025398 entropy T*S EENTRO = 0.10357937 eigenvalues EBANDS = -5534.44273698 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.89112318 eV energy without entropy = -846.99470255 energy(sigma->0) = -846.92564964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3168002E+00 (-0.1595153E+00) number of electron 560.0000395 magnetization augmentation part 41.7495627 magnetization Broyden mixing: rms(total) = 0.62722E+00 rms(broyden)= 0.62704E+00 rms(prec ) = 0.65066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 1.0594 1.0594 2.2039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -77905.54610342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.87907885 PAW double counting = 75801.70249019 -75404.74857401 entropy T*S EENTRO = 0.06504524 eigenvalues EBANDS = -5435.60659050 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57432302 eV energy without entropy = -846.63936826 energy(sigma->0) = -846.59600476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3921 total energy-change (2. order) :-0.8531550E-02 (-0.1231142E+00) number of electron 560.0000396 magnetization augmentation part 41.7424425 magnetization Broyden mixing: rms(total) = 0.22406E+00 rms(broyden)= 0.22356E+00 rms(prec ) = 0.24385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3230 2.4430 1.0996 1.0996 0.6499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78017.90404307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.35991207 PAW double counting = 82107.55429185 -81711.03747863 entropy T*S EENTRO = 0.05608650 eigenvalues EBANDS = -5327.29195392 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58285457 eV energy without entropy = -846.63894107 energy(sigma->0) = -846.60155007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.9067120E-01 (-0.3492961E-01) number of electron 560.0000396 magnetization augmentation part 41.6992291 magnetization Broyden mixing: rms(total) = 0.15148E+00 rms(broyden)= 0.15137E+00 rms(prec ) = 0.17099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2468 2.4917 1.1351 1.1351 0.7362 0.7362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78055.02432569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.68916096 PAW double counting = 83121.82140039 -82725.42681134 entropy T*S EENTRO = 0.08116809 eigenvalues EBANDS = -5291.31310640 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.49218336 eV energy without entropy = -846.57335145 energy(sigma->0) = -846.51923939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.5280718E-01 (-0.1467384E-01) number of electron 560.0000397 magnetization augmentation part 41.6826329 magnetization Broyden mixing: rms(total) = 0.10765E+00 rms(broyden)= 0.10732E+00 rms(prec ) = 0.12166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1637 2.5317 1.2644 1.0932 0.8004 0.8004 0.4919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78073.24935541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.99712912 PAW double counting = 82987.73494463 -82591.31465047 entropy T*S EENTRO = 0.10907673 eigenvalues EBANDS = -5273.39685142 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.43937618 eV energy without entropy = -846.54845291 energy(sigma->0) = -846.47573509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3309 total energy-change (2. order) : 0.1605322E-01 (-0.1271224E-01) number of electron 560.0000396 magnetization augmentation part 41.6749368 magnetization Broyden mixing: rms(total) = 0.10600E+00 rms(broyden)= 0.10555E+00 rms(prec ) = 0.11864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0708 2.5597 1.2656 1.1015 0.8257 0.8257 0.4586 0.4586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78085.57782396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.21937949 PAW double counting = 82870.78903283 -82474.33806135 entropy T*S EENTRO = 0.12366116 eigenvalues EBANDS = -5261.31984176 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.42332296 eV energy without entropy = -846.54698412 energy(sigma->0) = -846.46454335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3777 total energy-change (2. order) : 0.3580762E-02 (-0.4196042E-02) number of electron 560.0000396 magnetization augmentation part 41.6765099 magnetization Broyden mixing: rms(total) = 0.81438E-01 rms(broyden)= 0.80910E-01 rms(prec ) = 0.10468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0578 2.5466 1.6073 1.0313 0.9369 0.9369 0.5820 0.4109 0.4109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78089.82983639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29979987 PAW double counting = 82864.04267334 -82467.58049264 entropy T*S EENTRO = 0.12853263 eigenvalues EBANDS = -5257.16074965 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41974220 eV energy without entropy = -846.54827483 energy(sigma->0) = -846.46258641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3759 total energy-change (2. order) : 0.1644603E-01 (-0.6674181E-02) number of electron 560.0000396 magnetization augmentation part 41.6762103 magnetization Broyden mixing: rms(total) = 0.57427E-01 rms(broyden)= 0.56780E-01 rms(prec ) = 0.69778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0409 2.5422 1.8003 0.9670 0.9670 1.0086 0.9057 0.5646 0.3116 0.3014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78100.66905574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.36449395 PAW double counting = 82624.43160653 -82227.92954115 entropy T*S EENTRO = 0.13379813 eigenvalues EBANDS = -5246.41492852 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40329617 eV energy without entropy = -846.53709430 energy(sigma->0) = -846.44789555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) : 0.4549471E-02 (-0.1898089E-02) number of electron 560.0000396 magnetization augmentation part 41.6710123 magnetization Broyden mixing: rms(total) = 0.36747E-01 rms(broyden)= 0.36530E-01 rms(prec ) = 0.45775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0320 2.5344 2.1591 0.9868 0.9868 1.0116 1.0116 0.5507 0.4875 0.2955 0.2955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78111.28635628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47472278 PAW double counting = 82452.23317416 -82055.70618996 entropy T*S EENTRO = 0.13636430 eigenvalues EBANDS = -5235.93079232 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39874670 eV energy without entropy = -846.53511100 energy(sigma->0) = -846.44420147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) : 0.1409229E-02 (-0.9894834E-03) number of electron 560.0000396 magnetization augmentation part 41.6698133 magnetization Broyden mixing: rms(total) = 0.29696E-01 rms(broyden)= 0.29552E-01 rms(prec ) = 0.40454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0637 2.5445 2.4452 1.0319 1.0319 1.0875 1.0875 0.9119 0.4712 0.4712 0.3479 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78121.65317180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53949697 PAW double counting = 82326.42321113 -81929.87165970 entropy T*S EENTRO = 0.13948288 eigenvalues EBANDS = -5225.65502759 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39733747 eV energy without entropy = -846.53682035 energy(sigma->0) = -846.44383176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) : 0.9351198E-03 (-0.5064910E-03) number of electron 560.0000396 magnetization augmentation part 41.6726836 magnetization Broyden mixing: rms(total) = 0.19269E-01 rms(broyden)= 0.19191E-01 rms(prec ) = 0.26268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0962 2.6509 2.6509 1.1031 1.1031 1.0739 1.0739 0.9876 0.9876 0.4541 0.4541 0.3434 0.2713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78132.85683874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57461900 PAW double counting = 82246.88609378 -81850.30384837 entropy T*S EENTRO = 0.14028294 eigenvalues EBANDS = -5214.51704160 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39640235 eV energy without entropy = -846.53668529 energy(sigma->0) = -846.44316333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.2049142E-02 (-0.5502260E-03) number of electron 560.0000396 magnetization augmentation part 41.6732416 magnetization Broyden mixing: rms(total) = 0.19552E-01 rms(broyden)= 0.19418E-01 rms(prec ) = 0.24473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0694 2.9508 2.5678 1.3625 1.0562 1.0562 1.1383 0.8656 0.8656 0.6091 0.4061 0.4061 0.3493 0.2691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78142.89833694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60942455 PAW double counting = 82224.41751260 -81827.82492643 entropy T*S EENTRO = 0.14384261 eigenvalues EBANDS = -5204.52629851 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.39845149 eV energy without entropy = -846.54229410 energy(sigma->0) = -846.44639903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3390 total energy-change (2. order) :-0.1946967E-02 (-0.6025766E-03) number of electron 560.0000396 magnetization augmentation part 41.6741655 magnetization Broyden mixing: rms(total) = 0.21022E-01 rms(broyden)= 0.20847E-01 rms(prec ) = 0.25055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0893 3.1378 2.5419 1.6581 1.0694 1.0694 1.0392 1.0147 1.0147 0.6534 0.6534 0.2699 0.3949 0.3949 0.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78148.29564098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.62645428 PAW double counting = 82228.87409323 -81832.27546268 entropy T*S EENTRO = 0.14249648 eigenvalues EBANDS = -5199.15266942 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40039846 eV energy without entropy = -846.54289495 energy(sigma->0) = -846.44789729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2998430E-02 (-0.1635189E-03) number of electron 560.0000396 magnetization augmentation part 41.6726606 magnetization Broyden mixing: rms(total) = 0.79942E-02 rms(broyden)= 0.79406E-02 rms(prec ) = 0.10922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2016 4.1077 2.5943 2.4303 1.0513 1.0513 0.9920 0.9920 0.9881 0.9881 0.8925 0.5407 0.2695 0.4024 0.3833 0.3401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78155.53490633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65736302 PAW double counting = 82265.87215671 -81869.27692400 entropy T*S EENTRO = 0.14404476 eigenvalues EBANDS = -5191.94546169 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40339689 eV energy without entropy = -846.54744165 energy(sigma->0) = -846.45141181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3565903E-02 (-0.1013668E-03) number of electron 560.0000396 magnetization augmentation part 41.6716746 magnetization Broyden mixing: rms(total) = 0.74837E-02 rms(broyden)= 0.73696E-02 rms(prec ) = 0.86339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2217 4.6241 2.6389 2.4612 1.0681 1.0681 1.0228 1.0228 0.9989 0.9989 0.9517 0.7235 0.5693 0.2695 0.3932 0.3932 0.3431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78161.89430247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67448840 PAW double counting = 82297.67514571 -81901.08224877 entropy T*S EENTRO = 0.14506018 eigenvalues EBANDS = -5185.60543648 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40696279 eV energy without entropy = -846.55202297 energy(sigma->0) = -846.45531619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1200352E-02 (-0.4497867E-04) number of electron 560.0000396 magnetization augmentation part 41.6714036 magnetization Broyden mixing: rms(total) = 0.31734E-02 rms(broyden)= 0.31395E-02 rms(prec ) = 0.39380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2546 5.2185 2.6734 2.4864 1.3529 1.2179 1.2179 1.0153 1.0153 0.9454 0.7921 0.7921 0.6323 0.5697 0.2695 0.3935 0.3935 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78163.40344351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67618286 PAW double counting = 82300.28671549 -81903.69463980 entropy T*S EENTRO = 0.14453619 eigenvalues EBANDS = -5184.09784502 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40816315 eV energy without entropy = -846.55269934 energy(sigma->0) = -846.45634188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3003 total energy-change (2. order) :-0.9619049E-03 (-0.1089790E-04) number of electron 560.0000396 magnetization augmentation part 41.6718374 magnetization Broyden mixing: rms(total) = 0.41198E-02 rms(broyden)= 0.41025E-02 rms(prec ) = 0.48112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3216 6.0996 2.8163 2.4408 1.5351 1.5351 1.0335 1.0335 1.1166 1.1166 0.7831 0.7831 0.7715 0.7715 0.5525 0.2695 0.3936 0.3936 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78164.51595524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67377962 PAW double counting = 82302.06442767 -81905.47239695 entropy T*S EENTRO = 0.14434746 eigenvalues EBANDS = -5182.98365824 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40912505 eV energy without entropy = -846.55347251 energy(sigma->0) = -846.45724087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2508 total energy-change (2. order) :-0.5566945E-03 (-0.9344921E-05) number of electron 560.0000396 magnetization augmentation part 41.6717345 magnetization Broyden mixing: rms(total) = 0.97662E-03 rms(broyden)= 0.93230E-03 rms(prec ) = 0.12109E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 6.7288 2.9974 2.4420 2.3131 1.3443 1.0405 1.0405 1.1009 1.0688 0.9210 0.9210 0.7744 0.7744 0.7343 0.5501 0.2695 0.3936 0.3936 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78165.33627756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67337634 PAW double counting = 82302.07506930 -81905.48411635 entropy T*S EENTRO = 0.14452695 eigenvalues EBANDS = -5182.16259106 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40968175 eV energy without entropy = -846.55420869 energy(sigma->0) = -846.45785739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3196131E-03 (-0.2241404E-05) number of electron 560.0000396 magnetization augmentation part 41.6717305 magnetization Broyden mixing: rms(total) = 0.80988E-03 rms(broyden)= 0.80504E-03 rms(prec ) = 0.10003E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 7.1881 3.1574 2.4492 2.4492 1.0374 1.0374 1.2162 1.2162 1.1769 1.1769 1.0261 0.8254 0.8254 0.7376 0.7376 0.5474 0.2695 0.3937 0.3937 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78165.64358303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67275324 PAW double counting = 82301.32386687 -81904.73314080 entropy T*S EENTRO = 0.14436235 eigenvalues EBANDS = -5181.85459063 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41000136 eV energy without entropy = -846.55436371 energy(sigma->0) = -846.45812214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.1147217E-03 (-0.1276491E-05) number of electron 560.0000396 magnetization augmentation part 41.6716748 magnetization Broyden mixing: rms(total) = 0.95067E-03 rms(broyden)= 0.94999E-03 rms(prec ) = 0.10920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4092 7.3578 3.2961 2.5111 2.0836 2.0836 1.0412 1.0412 1.0595 1.0595 1.0380 1.0380 0.9253 0.9253 0.7417 0.7417 0.6987 0.5503 0.2695 0.3936 0.3936 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78165.75583072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67326540 PAW double counting = 82301.53937626 -81904.94872767 entropy T*S EENTRO = 0.14425653 eigenvalues EBANDS = -5181.74278652 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41011608 eV energy without entropy = -846.55437261 energy(sigma->0) = -846.45820159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.4294522E-04 (-0.7202489E-06) number of electron 560.0000396 magnetization augmentation part 41.6716552 magnetization Broyden mixing: rms(total) = 0.53291E-03 rms(broyden)= 0.52356E-03 rms(prec ) = 0.61747E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4355 7.5986 3.3743 2.5052 2.2282 2.2282 1.2287 1.2287 1.0420 1.0420 1.1162 1.1162 0.8199 0.8199 0.8272 0.8272 0.8151 0.8151 0.5493 0.2695 0.3936 0.3936 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78165.77982588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67327814 PAW double counting = 82301.68012857 -81905.08950278 entropy T*S EENTRO = 0.14429968 eigenvalues EBANDS = -5181.71886739 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41015903 eV energy without entropy = -846.55445871 energy(sigma->0) = -846.45825892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2416944E-04 (-0.3531817E-06) number of electron 560.0000396 magnetization augmentation part 41.6716450 magnetization Broyden mixing: rms(total) = 0.29810E-03 rms(broyden)= 0.29482E-03 rms(prec ) = 0.35254E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4461 7.6892 3.6981 2.7307 2.3179 2.3179 1.2863 1.2863 1.0448 1.0448 1.0141 1.0141 1.0364 1.0364 0.8195 0.8195 0.7428 0.7428 0.6691 0.5497 0.2695 0.3936 0.3936 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78165.77006780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67333301 PAW double counting = 82301.27469664 -81904.68397068 entropy T*S EENTRO = 0.14423225 eigenvalues EBANDS = -5181.72873725 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41018319 eV energy without entropy = -846.55441545 energy(sigma->0) = -846.45826061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1462425E-04 (-0.1656733E-06) number of electron 560.0000396 magnetization augmentation part 41.6716708 magnetization Broyden mixing: rms(total) = 0.14910E-03 rms(broyden)= 0.14866E-03 rms(prec ) = 0.17551E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 7.8472 3.9776 2.7162 2.5327 2.1725 1.1896 1.1896 1.0502 1.0502 1.0922 1.0922 1.1074 1.1074 0.9727 0.8054 0.8054 0.7582 0.7582 0.6935 0.5495 0.2695 0.3936 0.3936 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78165.77839362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67322666 PAW double counting = 82300.99079999 -81904.39990740 entropy T*S EENTRO = 0.14423427 eigenvalues EBANDS = -5181.72048834 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41019782 eV energy without entropy = -846.55443209 energy(sigma->0) = -846.45827591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.5106762E-05 (-0.5623053E-07) number of electron 560.0000396 magnetization augmentation part 41.6716708 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46145.96315964 -Hartree energ DENC = -78165.78507688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67327298 PAW double counting = 82300.87188164 -81904.28097376 entropy T*S EENTRO = 0.14421607 eigenvalues EBANDS = -5181.71385362 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41020293 eV energy without entropy = -846.55441900 energy(sigma->0) = -846.45827495 -------------------------------------------------------------------------------------------------------- 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 -90.0720 2 -90.0883 3 -90.1188 4 -89.8966 5 -89.9453 6 -90.0816 7 -90.2788 8 -90.0169 9 -90.0428 10 -89.6736 11 -89.8962 12 -90.2071 13 -90.0793 14 -90.0079 15 -90.1993 16 -90.0470 17 -90.9308 18 -89.9009 19 -90.1752 20 -90.0482 21 -90.2156 22 -89.9959 23 -89.9719 24 -90.5238 25 -89.9016 26 -90.3268 27 -90.0591 28 -91.0183 29 -90.6286 30 -90.4045 31 -90.3935 32 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-.632E+01 -.534E+01 -.153E+01 0.664E-04 -.813E-04 0.295E-04 -.528E+01 0.101E+01 -.199E+03 0.800E+01 -.282E+01 0.210E+03 -.211E+01 0.140E+01 -.917E+01 -.325E-04 -.657E-04 -.564E-04 0.315E+02 -.798E+02 -.200E+03 -.333E+02 0.850E+02 0.205E+03 0.181E+01 -.551E+01 -.578E+01 -.156E-04 -.574E-04 -.154E-04 ----------------------------------------------------------------------------------------------- -.878E+02 -.879E+02 0.445E+02 -.426E-13 0.284E-12 0.244E-11 0.877E+02 0.879E+02 -.445E+02 0.538E-03 -.164E-02 0.215E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.035272 0.034751 0.021967 3.58065 1.22216 7.20237 -0.062438 -0.053811 0.024443 2.96563 0.87010 14.28065 -0.037581 0.076375 -0.193691 0.91763 3.88766 3.51309 -0.029763 -0.004014 0.099453 0.84938 3.73618 10.84339 -0.187532 0.297123 -0.593975 3.36384 3.62790 5.36278 0.018751 0.006556 0.070223 3.31892 3.41885 12.58446 0.015236 0.179743 0.303393 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0.94317 1.12583 2.52410 -0.000930 -0.007738 0.007349 1.88421 2.93589 1.71068 0.006439 -0.011990 0.023670 0.87289 5.99837 2.57787 -0.001291 -0.011078 0.013135 1.98471 7.71363 1.67129 0.000858 -0.008946 0.038365 5.71013 0.85173 2.54231 0.001105 -0.017386 -0.010403 6.65283 2.60701 1.68821 0.002168 -0.006390 0.029189 5.71277 5.72099 2.54868 0.005434 -0.009608 0.010537 6.70632 7.45709 1.67235 0.008183 -0.011308 0.034965 5.98204 2.27409 13.19828 0.023695 -0.014899 -0.018061 0.79257 0.18139 14.48646 0.010457 0.014965 0.007298 7.50487 8.38565 16.29383 -0.007223 0.033287 -0.012345 1.41952 2.60416 15.75637 0.013525 -0.035954 -0.004699 1.03702 6.01635 15.32475 -0.029887 0.039567 -0.008795 8.10086 4.84708 17.94495 0.102546 0.206778 0.018379 5.37865 5.42213 18.90124 0.607718 -0.411784 1.935641 3.63394 6.70964 16.49237 0.043541 -0.329586 -0.380643 ----------------------------------------------------------------------------------- total drift: -0.030866 -0.005016 0.012584 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.4102029259 eV energy without entropy= -846.5544189986 energy(sigma->0) = -846.45827495 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.987 0.504 2.122 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 0.606 0.925 0.469 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.990 0.505 2.125 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 0.627 0.997 0.525 2.149 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.046 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.520 2.118 21 0.637 1.035 0.560 2.233 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.929 0.454 2.000 25 0.629 0.982 0.501 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.519 2.116 28 0.599 0.892 0.433 1.925 29 0.621 0.946 0.465 2.032 30 0.624 0.968 0.489 2.080 31 0.613 0.918 0.443 1.974 32 1.238 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 2.973 0.005 4.215 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 1.236 2.990 0.006 4.231 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 4.247 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.006 0.005 4.241 47 1.236 2.959 0.006 4.201 48 1.238 2.973 0.009 4.220 49 1.232 2.999 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.983 0.006 4.229 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 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.232 3.007 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.996 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 2.948 0.006 4.197 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.247 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 4.199 77 1.231 3.006 0.005 4.241 78 1.243 2.973 0.007 4.223 79 1.238 2.974 0.009 4.222 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.965 0.004 4.197 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 2.949 0.005 4.188 87 1.229 3.008 0.004 4.242 88 1.237 2.960 0.006 4.203 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 1.239 2.956 0.006 4.201 93 1.230 3.008 0.005 4.243 94 1.238 2.982 0.010 4.229 95 1.227 2.991 0.004 4.223 96 1.247 2.976 0.011 4.234 97 1.243 2.954 0.011 4.208 98 1.247 2.954 0.011 4.212 99 1.245 2.957 0.010 4.212 100 1.246 2.942 0.011 4.198 101 1.244 2.979 0.012 4.234 102 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 0.148 0.006 0.000 0.155 111 0.147 0.006 0.000 0.153 112 0.153 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 0.155 0.006 0.000 0.162 116 0.165 0.007 0.001 0.173 117 0.149 0.006 0.000 0.155 -------------------------------------------------- tot 108.13 239.25 16.07 363.45 total amount of memory used by VASP MPI-rank0 426151. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12085. 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): 1047.720 User time (sec): 841.807 System time (sec): 205.913 Elapsed time (sec): 1048.049 Maximum memory used (kb): 948400. Average memory used (kb): N/A Minor page faults: 329155 Major page faults: 0 Voluntary context switches: 25222