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 18:54:12 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 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 0.340 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 1.62 51 1.64 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 1.65 76 1.65 47 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.58 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 1.69 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 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 0.653- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.625 0.484 0.722- 95 1.64 101 1.65 100 1.66 92 1.66 32 0.065 0.019 0.104- 102 1.00 11 1.61 33 0.075 0.032 0.439- 12 1.62 1 1.63 34 0.295 0.244 0.269- 2 1.63 6 1.63 35 0.306 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 0.372 0.688 0.559- 14 1.61 10 1.64 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.944 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.180 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 1.69 63 0.552 0.991 0.105- 106 1.00 25 1.61 64 0.569 0.084 0.442- 26 1.62 15 1.63 65 0.811 0.198 0.257- 16 1.62 20 1.62 66 0.780 0.201 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 0.431 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 0.573 0.665- 24 1.64 31 1.66 93 0.514 0.685 0.335- 22 1.62 9 1.62 94 0.399 0.619 0.673- 117 0.97 10 1.62 95 0.562 0.337 0.701- 30 1.61 31 1.64 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 1.66 101 0.524 0.570 0.766- 116 0.97 31 1.65 102 0.097 0.116 0.108- 32 1.00 103 0.193 0.301 0.073- 36 0.97 104 0.090 0.616 0.110- 48 1.00 105 0.204 0.792 0.071- 52 0.97 106 0.586 0.087 0.109- 63 1.00 107 0.683 0.268 0.072- 67 0.97 108 0.586 0.587 0.109- 79 1.00 109 0.688 0.765 0.071- 83 0.97 110 0.613 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 0.655- 99 0.98 115 0.830 0.503 0.767- 100 0.97 116 0.552 0.558 0.806- 101 0.97 117 0.371 0.681 0.703- 94 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.303768080 0.089944040 0.609492240 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340485660 0.350955170 0.537233180 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.315842610 0.598727450 0.613744740 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.338901000 0.842243000 0.538520340 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811335670 0.123213250 0.617189470 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831615210 0.354153010 0.536259230 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814792320 0.658707590 0.653622570 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834159820 0.856640610 0.545407530 0.964046780 0.389606510 0.650578090 0.543146160 0.218949210 0.653476820 0.625478960 0.484099570 0.722286860 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306289950 0.189139420 0.552920450 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.352806490 0.442724810 0.595310460 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191327390 0.406119960 0.514576760 0.260968990 0.073721060 0.356579720 0.150376790 0.075305700 0.636856790 0.007642540 0.148162020 0.336411780 0.895794180 0.232511770 0.657927300 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.371566400 0.688254600 0.559311770 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372035240 0.944142380 0.591898420 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180009710 0.869222800 0.519960480 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.933017300 0.546107530 0.677326770 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780402830 0.200946140 0.556188480 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914318340 0.430747220 0.586307640 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699669220 0.437545700 0.514742890 0.752439570 0.100971920 0.360115750 0.666981590 0.099637300 0.652385940 0.501895550 0.189427200 0.338209490 0.393467510 0.148917440 0.663392750 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822034500 0.719691900 0.587267970 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.883021300 0.979016160 0.593987870 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.686992360 0.908948180 0.519544060 0.769855280 0.625497020 0.360065400 0.672369830 0.573426490 0.665309270 0.513820880 0.684917630 0.334504850 0.399379420 0.618603930 0.673035290 0.562285790 0.337295780 0.700930050 0.543303840 0.278384670 0.587589510 0.833768640 0.784257540 0.699647290 0.121005240 0.366370300 0.671662460 0.156869850 0.650476290 0.621177160 0.759090180 0.434919240 0.760871420 0.524049150 0.569519260 0.766182380 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 0.612847710 0.233366220 0.563613030 0.080839190 0.018201480 0.618332200 0.771251350 0.861564540 0.696214100 0.146047520 0.268916540 0.672707250 0.105358880 0.618644020 0.654506500 0.830253650 0.503117380 0.766759370 0.552168930 0.557907660 0.805699920 0.371321750 0.681045780 0.703188660 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 0.30376808 0.08994404 0.60949224 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34048566 0.35095517 0.53723318 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31584261 0.59872745 0.61374474 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33890100 0.84224300 0.53852034 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81133567 0.12321325 0.61718947 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83161521 0.35415301 0.53625923 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81479232 0.65870759 0.65362257 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83415982 0.85664061 0.54540753 0.96404678 0.38960651 0.65057809 0.54314616 0.21894921 0.65347682 0.62547896 0.48409957 0.72228686 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30628995 0.18913942 0.55292045 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35280649 0.44272481 0.59531046 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19132739 0.40611996 0.51457676 0.26096899 0.07372106 0.35657972 0.15037679 0.07530570 0.63685679 0.00764254 0.14816202 0.33641178 0.89579418 0.23251177 0.65792730 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37156640 0.68825460 0.55931177 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37203524 0.94414238 0.59189842 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18000971 0.86922280 0.51996048 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93301730 0.54610753 0.67732677 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78040283 0.20094614 0.55618848 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91431834 0.43074722 0.58630764 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69966922 0.43754570 0.51474289 0.75243957 0.10097192 0.36011575 0.66698159 0.09963730 0.65238594 0.50189555 0.18942720 0.33820949 0.39346751 0.14891744 0.66339275 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82203450 0.71969190 0.58726797 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88302130 0.97901616 0.59398787 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68699236 0.90894818 0.51954406 0.76985528 0.62549702 0.36006540 0.67236983 0.57342649 0.66530927 0.51382088 0.68491763 0.33450485 0.39937942 0.61860393 0.67303529 0.56228579 0.33729578 0.70093005 0.54330384 0.27838467 0.58758951 0.83376864 0.78425754 0.69964729 0.12100524 0.36637030 0.67166246 0.15686985 0.65047629 0.62117716 0.75909018 0.43491924 0.76087142 0.52404915 0.56951926 0.76618238 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 0.61284771 0.23336622 0.56361303 0.08083919 0.01820148 0.61833220 0.77125135 0.86156454 0.69621410 0.14604752 0.26891654 0.67270725 0.10535888 0.61864402 0.65450650 0.83025365 0.50311738 0.76675937 0.55216893 0.55790766 0.80569992 0.37132175 0.68104578 0.70318866 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96001338 0.87644351 14.27898916 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31780123 3.41981948 12.58612703 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.07767146 5.83419187 14.37861537 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30235979 8.20708531 12.61628220 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90591440 1.20062934 14.45931740 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10352472 3.45098026 12.56330964 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93959710 6.41865754 15.31286041 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12832022 8.34738023 12.77763308 9.39398032 3.79645051 15.24153531 5.29258999 2.13351117 15.30944583 6.09486714 4.71722112 16.92150542 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98458729 1.84303503 12.95364337 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.43785934 4.31405222 13.94674296 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86435531 3.95736285 12.05533967 2.54296535 0.71836160 8.35383557 1.46531956 0.73380284 14.92007708 0.07447136 1.44373813 7.88134753 8.72890514 2.26566909 15.41371025 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.62066190 6.70657306 13.10337717 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62523043 9.20002548 13.86680678 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75407222 8.46998511 12.18146774 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.09161914 5.32144653 15.86819482 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60449490 1.95808349 13.03020573 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90941049 4.19733875 13.73582777 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81780077 4.26358532 12.05923171 7.33201195 0.98390270 8.43667655 6.49928205 0.97089774 15.28388904 4.89063085 1.84583925 7.92346370 3.83407333 1.45109919 15.54175306 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01016722 7.01290818 13.75832608 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.60444211 9.53984675 13.91575774 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69427339 8.85708193 12.17171198 7.50171620 6.09504312 8.43549697 6.55178678 5.58765122 15.58665268 5.00683508 6.67405656 7.83667258 3.89168087 6.02787465 15.76765540 5.47909267 3.28671801 16.42116491 5.29412647 2.71266931 13.76585901 8.12450843 7.64205643 16.39111282 1.17911378 3.57002944 15.73549318 1.52859002 6.33844912 14.55273973 7.39681762 4.23799225 17.82545215 5.10650261 5.54957792 17.94987562 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 5.97178420 2.27399512 13.20414571 0.78772294 0.17736105 14.48608892 7.51531995 8.39536058 16.31068115 1.42313377 2.62040882 15.75997019 1.02665064 6.02826530 15.33356884 8.09025725 4.90253675 17.96339316 5.38051075 5.43643077 18.87567990 3.61827795 6.63632801 16.47407891 -------------------------------------------------------------------------------------------------------- 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 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236383E+04 (-0.2386299E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -76261.55962501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90849211 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01295165 eigenvalues EBANDS = -1930.71236174 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.38280913 eV energy without entropy = 4236.36985748 energy(sigma->0) = 4236.37849191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664166E+04 (-0.4564072E+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 = 46155.67343572 -Hartree energ DENC = -76261.55962501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90849211 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01036270 eigenvalues EBANDS = -6594.87611625 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.78353432 eV energy without entropy = -427.79389703 energy(sigma->0) = -427.78698856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151486E+03 (-0.5129804E+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 = 46155.67343572 -Hartree energ DENC = -76261.55962501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90849211 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18959410 eigenvalues EBANDS = -7110.20399103 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.93217772 eV energy without entropy = -943.12177181 energy(sigma->0) = -942.99537575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1229654E+02 (-0.1225143E+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 = 46155.67343572 -Hartree energ DENC = -76261.55962501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90849211 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19350178 eigenvalues EBANDS = -7122.50444313 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.22872213 eV energy without entropy = -955.42222391 energy(sigma->0) = -955.29322273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4042943E+00 (-0.4037601E+00) number of electron 560.0000419 magnetization augmentation part 51.8777529 magnetization Broyden mixing: rms(total) = 0.81247E+01 rms(broyden)= 0.81191E+01 rms(prec ) = 0.84372E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -76261.55962501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.90849211 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19333244 eigenvalues EBANDS = -7122.90856806 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.63301640 eV energy without entropy = -955.82634884 energy(sigma->0) = -955.69746055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079901E+03 (-0.4714269E+02) number of electron 560.0000351 magnetization augmentation part 42.2380025 magnetization Broyden mixing: rms(total) = 0.37620E+01 rms(broyden)= 0.37596E+01 rms(prec ) = 0.37955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1340 1.1340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -77586.11100592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.75710889 PAW double counting = 45905.00719783 -45508.37022898 entropy T*S EENTRO = 0.06592205 eigenvalues EBANDS = -5750.38255523 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.64295464 eV energy without entropy = -847.70887669 energy(sigma->0) = -847.66492866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.5603753E+00 (-0.1467194E+01) number of electron 560.0000349 magnetization augmentation part 41.5568110 magnetization Broyden mixing: rms(total) = 0.14756E+01 rms(broyden)= 0.14753E+01 rms(prec ) = 0.15058E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2838 1.2838 1.2838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -77805.45677436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.90061491 PAW double counting = 65527.88439682 -65130.92522389 entropy T*S EENTRO = 0.10769329 eigenvalues EBANDS = -5541.98389287 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08257938 eV energy without entropy = -847.19027267 energy(sigma->0) = -847.11847715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.3439143E+00 (-0.1703964E+00) number of electron 560.0000352 magnetization augmentation part 41.7711428 magnetization Broyden mixing: rms(total) = 0.60628E+00 rms(broyden)= 0.60620E+00 rms(prec ) = 0.62489E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5020 1.0721 1.0721 2.3616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -77921.02843800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.94169510 PAW double counting = 75838.18133768 -75441.25458962 entropy T*S EENTRO = 0.05251598 eigenvalues EBANDS = -5430.02179293 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73866509 eV energy without entropy = -846.79118107 energy(sigma->0) = -846.75617041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.9405856E-01 (-0.6732243E-01) number of electron 560.0000353 magnetization augmentation part 41.7014679 magnetization Broyden mixing: rms(total) = 0.14274E+00 rms(broyden)= 0.14252E+00 rms(prec ) = 0.15776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 2.4615 1.1344 1.1344 0.8719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78040.55531677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.19650100 PAW double counting = 83014.04908279 -82617.68120525 entropy T*S EENTRO = 0.07881579 eigenvalues EBANDS = -5315.12309080 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64460653 eV energy without entropy = -846.72342231 energy(sigma->0) = -846.67087846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) : 0.1278611E-01 (-0.1851169E-01) number of electron 560.0000352 magnetization augmentation part 41.6684547 magnetization Broyden mixing: rms(total) = 0.15173E+00 rms(broyden)= 0.15104E+00 rms(prec ) = 0.17523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2305 2.4812 1.2898 1.0483 0.9024 0.4309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78067.98272022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.09325798 PAW double counting = 83193.53238091 -82797.17014575 entropy T*S EENTRO = 0.11804477 eigenvalues EBANDS = -5288.61324482 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63182041 eV energy without entropy = -846.74986519 energy(sigma->0) = -846.67116867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3651 total energy-change (2. order) : 0.2978551E-01 (-0.8213300E-02) number of electron 560.0000351 magnetization augmentation part 41.6626301 magnetization Broyden mixing: rms(total) = 0.11211E+00 rms(broyden)= 0.11133E+00 rms(prec ) = 0.12543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1479 2.5330 1.2232 1.0983 0.8580 0.8580 0.3169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78077.11373657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.24394164 PAW double counting = 83086.88662744 -82690.49181783 entropy T*S EENTRO = 0.13420143 eigenvalues EBANDS = -5279.65185773 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60203491 eV energy without entropy = -846.73623634 energy(sigma->0) = -846.64676872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3768 total energy-change (2. order) :-0.2706899E-02 (-0.8227666E-02) number of electron 560.0000352 magnetization augmentation part 41.6686601 magnetization Broyden mixing: rms(total) = 0.78372E-01 rms(broyden)= 0.77867E-01 rms(prec ) = 0.10020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1528 2.5456 1.7377 1.0073 1.0073 1.0125 0.3978 0.3615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78087.33654048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.35592854 PAW double counting = 83082.96589538 -82686.53977233 entropy T*S EENTRO = 0.13186165 eigenvalues EBANDS = -5269.57272127 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60474180 eV energy without entropy = -846.73660345 energy(sigma->0) = -846.64869569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3282 total energy-change (2. order) : 0.1258791E-01 (-0.1270714E-01) number of electron 560.0000351 magnetization augmentation part 41.6701905 magnetization Broyden mixing: rms(total) = 0.88372E-01 rms(broyden)= 0.87718E-01 rms(prec ) = 0.10662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0405 2.5688 1.4988 1.0777 1.0777 1.0642 0.3952 0.3952 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78099.80668192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50033833 PAW double counting = 82776.12565425 -82379.63373809 entropy T*S EENTRO = 0.14089373 eigenvalues EBANDS = -5257.30922689 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59215390 eV energy without entropy = -846.73304762 energy(sigma->0) = -846.63911847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3615 total energy-change (2. order) : 0.7555324E-02 (-0.4214135E-02) number of electron 560.0000351 magnetization augmentation part 41.6674626 magnetization Broyden mixing: rms(total) = 0.39403E-01 rms(broyden)= 0.38782E-01 rms(prec ) = 0.53981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0889 2.5078 2.2583 0.9664 0.9664 1.0144 1.0144 0.4149 0.4149 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78104.86853620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54225097 PAW double counting = 82793.83822315 -82397.34280541 entropy T*S EENTRO = 0.14324716 eigenvalues EBANDS = -5252.28758496 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58459857 eV energy without entropy = -846.72784574 energy(sigma->0) = -846.63234763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.5269764E-03 (-0.4052587E-02) number of electron 560.0000351 magnetization augmentation part 41.6665407 magnetization Broyden mixing: rms(total) = 0.52092E-01 rms(broyden)= 0.51692E-01 rms(prec ) = 0.69356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0829 2.4704 2.4704 1.0283 1.0283 1.0383 1.0383 0.5692 0.4800 0.4800 0.2257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78120.38342744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65383485 PAW double counting = 82540.25373193 -82143.70482926 entropy T*S EENTRO = 0.14781666 eigenvalues EBANDS = -5236.94180504 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58407160 eV energy without entropy = -846.73188825 energy(sigma->0) = -846.63334382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.3776209E-02 (-0.1097333E-02) number of electron 560.0000351 magnetization augmentation part 41.6630835 magnetization Broyden mixing: rms(total) = 0.24567E-01 rms(broyden)= 0.24459E-01 rms(prec ) = 0.33647E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0924 2.5945 2.4437 1.2083 1.2083 1.0433 1.0433 0.6742 0.6742 0.4495 0.4495 0.2276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78129.68591565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71133270 PAW double counting = 82483.04456609 -82086.47808730 entropy T*S EENTRO = 0.14791425 eigenvalues EBANDS = -5227.71071218 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58029539 eV energy without entropy = -846.72820964 energy(sigma->0) = -846.62960014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.8597070E-03 (-0.4023663E-03) number of electron 560.0000351 magnetization augmentation part 41.6649608 magnetization Broyden mixing: rms(total) = 0.13033E-01 rms(broyden)= 0.12884E-01 rms(prec ) = 0.18872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0779 2.7169 2.4952 1.2057 1.2057 1.0816 1.0816 0.6657 0.6657 0.6575 0.4662 0.4662 0.2273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78138.58896858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73386008 PAW double counting = 82475.44645764 -82078.86411001 entropy T*S EENTRO = 0.14882476 eigenvalues EBANDS = -5218.84782568 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58115510 eV energy without entropy = -846.72997985 energy(sigma->0) = -846.63076335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.1570477E-02 (-0.1746017E-03) number of electron 560.0000351 magnetization augmentation part 41.6657570 magnetization Broyden mixing: rms(total) = 0.89784E-02 rms(broyden)= 0.89421E-02 rms(prec ) = 0.13834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1312 3.1651 2.5642 1.3683 1.3683 1.1631 1.1631 0.7965 0.7965 0.5903 0.5903 0.4561 0.4561 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78145.31267529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75495622 PAW double counting = 82465.59024391 -82068.99969498 entropy T*S EENTRO = 0.15038963 eigenvalues EBANDS = -5212.15655178 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58272557 eV energy without entropy = -846.73311520 energy(sigma->0) = -846.63285545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3707800E-02 (-0.2014202E-03) number of electron 560.0000351 magnetization augmentation part 41.6656352 magnetization Broyden mixing: rms(total) = 0.12480E-01 rms(broyden)= 0.12442E-01 rms(prec ) = 0.17022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1656 3.7124 2.5734 1.8071 1.2414 1.2414 1.0552 0.7941 0.7941 0.7483 0.7483 0.4601 0.4601 0.4545 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78154.89670213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78822570 PAW double counting = 82454.86193689 -82058.26380087 entropy T*S EENTRO = 0.15155287 eigenvalues EBANDS = -5202.61825253 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58643337 eV energy without entropy = -846.73798624 energy(sigma->0) = -846.63695100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2446920E-02 (-0.1358758E-03) number of electron 560.0000351 magnetization augmentation part 41.6651467 magnetization Broyden mixing: rms(total) = 0.56151E-02 rms(broyden)= 0.55406E-02 rms(prec ) = 0.70643E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1696 3.9160 2.5902 2.1261 1.0978 1.0978 1.0454 1.0454 1.0334 0.7159 0.7159 0.4676 0.4676 0.4991 0.4991 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78159.98732468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79888643 PAW double counting = 82483.96586742 -82087.37001702 entropy T*S EENTRO = 0.15136549 eigenvalues EBANDS = -5197.53826464 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58888029 eV energy without entropy = -846.74024578 energy(sigma->0) = -846.63933546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1674033E-02 (-0.4475684E-04) number of electron 560.0000351 magnetization augmentation part 41.6646145 magnetization Broyden mixing: rms(total) = 0.45189E-02 rms(broyden)= 0.44974E-02 rms(prec ) = 0.58334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2078 4.3046 2.6314 2.1359 1.2739 1.2739 1.1026 1.1026 1.0904 0.7217 0.7217 0.7410 0.5836 0.4633 0.4633 0.4880 0.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78162.80944289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80595808 PAW double counting = 82503.53268549 -82106.94042248 entropy T*S EENTRO = 0.15164740 eigenvalues EBANDS = -5194.72158663 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59055433 eV energy without entropy = -846.74220173 energy(sigma->0) = -846.64110346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1815740E-02 (-0.1986394E-04) number of electron 560.0000351 magnetization augmentation part 41.6638599 magnetization Broyden mixing: rms(total) = 0.27872E-02 rms(broyden)= 0.27843E-02 rms(prec ) = 0.35611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 5.4869 2.6325 2.3486 1.7120 1.0275 1.0275 1.0403 1.0403 1.0106 1.0106 0.7049 0.7049 0.2274 0.4657 0.4657 0.5100 0.5100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78165.45522946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81196260 PAW double counting = 82514.36095276 -82117.77272086 entropy T*S EENTRO = 0.15188142 eigenvalues EBANDS = -5192.07982324 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59237007 eV energy without entropy = -846.74425149 energy(sigma->0) = -846.64299721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2814 total energy-change (2. order) :-0.9673523E-03 (-0.8778787E-05) number of electron 560.0000351 magnetization augmentation part 41.6639733 magnetization Broyden mixing: rms(total) = 0.20829E-02 rms(broyden)= 0.20697E-02 rms(prec ) = 0.26507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 6.2791 2.8120 2.5395 1.3808 1.3808 1.3814 0.9812 0.9812 1.0625 0.7310 0.7310 0.8295 0.8295 0.2274 0.4649 0.4649 0.5138 0.5138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78167.23580566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81380589 PAW double counting = 82520.15900057 -82123.57142818 entropy T*S EENTRO = 0.15190707 eigenvalues EBANDS = -5190.30142381 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59333742 eV energy without entropy = -846.74524448 energy(sigma->0) = -846.64397311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2301 total energy-change (2. order) :-0.4050243E-03 (-0.6144125E-05) number of electron 560.0000351 magnetization augmentation part 41.6640315 magnetization Broyden mixing: rms(total) = 0.14409E-02 rms(broyden)= 0.14288E-02 rms(prec ) = 0.18496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 6.9621 2.9078 2.5410 2.0368 1.2090 1.2090 1.1035 1.1035 1.0344 0.8746 0.8746 0.8865 0.7344 0.7344 0.2274 0.4655 0.4655 0.5089 0.5089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78167.62105582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81131207 PAW double counting = 82523.51030946 -82126.92370674 entropy T*S EENTRO = 0.15173708 eigenvalues EBANDS = -5189.91294520 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59374244 eV energy without entropy = -846.74547952 energy(sigma->0) = -846.64432147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2148 total energy-change (2. order) :-0.2721396E-03 (-0.2755283E-05) number of electron 560.0000351 magnetization augmentation part 41.6641849 magnetization Broyden mixing: rms(total) = 0.58070E-03 rms(broyden)= 0.57391E-03 rms(prec ) = 0.73148E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 7.3613 3.0077 2.4958 2.2016 1.2736 1.2736 1.0815 1.0815 1.0109 1.0109 0.7394 0.7394 0.9591 0.8317 0.8317 0.2274 0.4657 0.4657 0.5074 0.5074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78167.88252474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81020220 PAW double counting = 82520.28736958 -82123.70036196 entropy T*S EENTRO = 0.15172450 eigenvalues EBANDS = -5189.65103086 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59401458 eV energy without entropy = -846.74573908 energy(sigma->0) = -846.64458941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9266642E-04 (-0.7462990E-06) number of electron 560.0000351 magnetization augmentation part 41.6641766 magnetization Broyden mixing: rms(total) = 0.48078E-03 rms(broyden)= 0.47967E-03 rms(prec ) = 0.57513E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4273 7.4528 3.2755 2.5372 1.9681 1.9681 1.2579 1.2579 1.1167 1.1167 0.9792 0.9792 0.7323 0.7323 0.8395 0.7936 0.7936 0.2274 0.4657 0.4657 0.5073 0.5073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78167.93178148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81032455 PAW double counting = 82519.51949410 -82122.93242352 entropy T*S EENTRO = 0.15164610 eigenvalues EBANDS = -5189.60197371 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59410725 eV energy without entropy = -846.74575334 energy(sigma->0) = -846.64465595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.6843318E-04 (-0.6600920E-06) number of electron 560.0000351 magnetization augmentation part 41.6641208 magnetization Broyden mixing: rms(total) = 0.31541E-03 rms(broyden)= 0.31344E-03 rms(prec ) = 0.41582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 7.8223 3.8258 2.6047 2.2522 2.2522 1.2811 1.2811 1.0881 1.0881 1.0571 1.0571 0.7314 0.7314 0.8332 0.8332 0.7963 0.7963 0.2274 0.4657 0.4657 0.5075 0.5075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78167.91446749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81062124 PAW double counting = 82519.53250295 -82122.94543153 entropy T*S EENTRO = 0.15157960 eigenvalues EBANDS = -5189.61958715 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59417568 eV energy without entropy = -846.74575528 energy(sigma->0) = -846.64470221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2431890E-04 (-0.3792980E-06) number of electron 560.0000351 magnetization augmentation part 41.6641427 magnetization Broyden mixing: rms(total) = 0.25441E-03 rms(broyden)= 0.25390E-03 rms(prec ) = 0.28620E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4585 7.7895 3.9495 2.4975 2.4599 2.2956 1.2889 1.2889 1.1422 1.1422 1.0506 1.0506 0.9055 0.9055 0.7306 0.7306 0.7649 0.7649 0.2274 0.4657 0.4657 0.5078 0.5078 0.6137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78167.93838271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81057817 PAW double counting = 82519.02131823 -82122.43403803 entropy T*S EENTRO = 0.15156917 eigenvalues EBANDS = -5189.59585154 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59420000 eV energy without entropy = -846.74576917 energy(sigma->0) = -846.64472306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.4206355E-05 (-0.1070472E-06) number of electron 560.0000351 magnetization augmentation part 41.6641427 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46155.67343572 -Hartree energ DENC = -78167.93183378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81050509 PAW double counting = 82518.69470532 -82122.10737861 entropy T*S EENTRO = 0.15155950 eigenvalues EBANDS = -5189.60236845 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59420421 eV energy without entropy = -846.74576371 energy(sigma->0) = -846.64472404 -------------------------------------------------------------------------------------------------------- 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 -90.1097 3 -90.1402 4 -89.9236 5 -89.9633 6 -90.1069 7 -90.2665 8 -90.0470 9 -90.0648 10 -89.6159 11 -89.9230 12 -90.2111 13 -90.1044 14 -90.0061 15 -90.2133 16 -90.0717 17 -90.9467 18 -89.9274 19 -90.1772 20 -90.0771 21 -90.2416 22 -90.0082 23 -90.0002 24 -90.5264 25 -89.9283 26 -90.3282 27 -90.0883 28 -91.0629 29 -90.6370 30 -90.4030 31 -90.1277 32 -75.4778 33 -76.0777 34 -75.9858 35 -76.0270 36 -76.4722 37 -75.9460 38 -75.9806 39 -75.6481 40 -75.9892 41 -76.1190 42 -76.0104 43 -75.7429 44 -75.9708 45 -76.2404 46 -75.9469 47 -76.4784 48 -75.4607 49 -75.9350 50 -75.9402 51 -75.8147 52 -76.4589 53 -76.0626 54 -75.9973 55 -76.1171 56 -75.9966 57 -76.0891 58 -76.0063 59 -76.1494 60 -75.9409 61 -75.9147 62 -76.3258 63 -75.4670 64 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57550.12048 57691.15779-69085.79386 28.92848 288.17596 -219.39065 Hartree 67684.22223 67422.52396-56938.87865 36.40258 280.57641 -105.01010 E(xc) -2611.25564 -2609.16912 -2610.94496 0.89546 -0.08154 -0.50746 Local ************************118132.50671 -40.27425 -570.27036 284.43976 n-local -802.08168 -794.27153 -777.98990 -8.79346 -1.10988 -2.09415 augment 337.16785 330.68806 328.79608 -0.49651 0.25776 2.70349 Kinetic 10563.55455 10459.48614 10427.33675 -10.00465 2.73773 40.97680 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.3517515 -25.2077002 -41.3706323 6.6576382 0.2860797 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-.921E+02 -.851E+02 0.476E+02 0.689E-12 0.256E-12 0.102E-11 0.921E+02 0.850E+02 -.477E+02 0.239E-02 -.199E-02 0.506E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.039817 0.018147 0.033797 3.58065 1.22216 7.20237 -0.055864 -0.052390 0.029580 2.96001 0.87644 14.27899 -0.056652 -0.000563 -0.010736 0.91763 3.88766 3.51309 -0.024491 -0.007830 0.093827 0.84938 3.73618 10.84339 -0.219719 0.285572 -0.638816 3.36384 3.62790 5.36278 0.018924 0.007152 0.077489 3.31780 3.41982 12.58613 0.030837 0.040150 -0.013178 1.19462 6.16473 8.95528 -0.034115 -0.144914 0.110565 3.63807 6.09720 7.19090 0.027999 0.019754 0.110498 3.07767 5.83419 14.37862 -0.040782 0.028972 -0.118059 1.04515 8.74535 3.44062 0.022023 -0.006323 0.100972 0.79931 8.55019 10.86674 0.179943 -0.026773 -0.070087 3.44327 8.50887 5.35962 -0.006135 -0.042160 0.109362 3.30236 8.20709 12.61628 -0.037327 -0.044257 0.031908 6.02722 1.70194 9.06670 0.055056 -0.089223 -0.214052 8.41137 0.97806 7.22696 0.064842 0.004586 0.015496 7.90591 1.20063 14.45932 0.037305 -0.000477 -0.035797 5.75312 3.60997 3.48643 0.011640 0.015640 0.093942 5.78579 4.15253 10.80634 -0.186503 0.878329 -0.305465 8.19149 3.40094 5.38287 0.023880 0.004243 0.093653 8.10352 3.45098 12.56331 -0.023587 -0.021557 -0.029250 6.09912 6.62892 9.02959 -0.066268 -0.057775 0.131928 8.47371 5.90592 7.15372 -0.011993 0.034348 0.089195 7.93960 6.41866 15.31286 -0.027311 -0.046788 0.001217 5.82431 8.48726 3.46446 -0.003523 0.014464 0.094346 5.68854 9.02657 10.85883 0.369990 -0.650736 0.543637 8.28989 8.29991 5.31138 0.006522 -0.008132 0.134938 8.12832 8.34738 12.77763 -0.012752 0.030532 -0.013145 9.39398 3.79645 15.24154 0.030168 0.018086 0.004829 5.29259 2.13351 15.30945 -0.002016 0.084019 0.122512 6.09487 4.71722 16.92151 0.095261 -0.086237 -0.051714 0.63546 0.18203 2.42785 -0.013534 -0.007498 -0.033711 0.73207 0.31376 10.27931 -0.125404 0.028072 -0.118338 2.87554 2.37976 6.29488 -0.006772 0.044315 -0.025184 2.98459 1.84304 12.95364 0.006936 -0.004032 -0.006947 1.44258 2.65182 2.52740 0.006969 0.005344 -0.044100 1.45982 2.72874 9.72879 -0.024320 -0.075379 -0.038657 4.01271 4.80434 6.28263 0.006582 -0.111862 -0.062331 3.43786 4.31405 13.94674 -0.005419 -0.006377 0.018572 4.47080 3.04400 4.31939 0.060291 -0.022971 -0.055743 4.30768 3.68722 11.26732 -0.521960 -0.672325 1.367053 2.10813 4.27747 4.56105 -0.072833 0.018734 -0.059870 1.86436 3.95736 12.05534 -0.002552 -0.004517 0.005060 2.54297 0.71836 8.35384 0.042624 -0.000016 -0.028767 1.46532 0.73380 14.92008 -0.014011 -0.011398 -0.013277 0.07447 1.44374 7.88135 -0.019844 0.029121 -0.046115 8.72891 2.26567 15.41371 -0.022590 -0.003455 0.005273 0.43282 5.10407 2.57692 0.003266 -0.001284 -0.021587 0.62879 5.16990 10.11027 -0.215435 0.100852 -0.315424 2.94232 7.26556 6.29074 -0.024089 0.084716 -0.071010 3.62066 6.70657 13.10338 -0.031522 -0.006929 0.035149 1.55355 7.46494 2.50534 0.000664 -0.013887 -0.036008 1.34154 7.61766 9.66182 -0.025175 0.082149 0.063313 4.04763 9.70253 6.29233 0.016902 -0.064885 -0.047813 3.62523 9.20003 13.86681 0.013407 -0.042325 -0.010737 4.58206 7.92083 4.35471 0.066742 0.007032 -0.048103 4.22387 8.51366 11.33720 0.440699 0.314472 -0.569544 2.21342 9.14452 4.50882 -0.072394 0.020193 -0.060601 1.75407 8.46999 12.18147 0.038869 0.024265 0.021283 2.63791 5.65983 8.40368 0.019541 0.019641 -0.054790 0.21787 6.29261 7.66720 0.005479 0.044445 -0.053167 9.09162 5.32145 15.86819 -0.018990 0.028811 -0.003560 5.37499 9.65934 2.45523 0.032581 -0.019895 -0.030733 5.54627 0.81586 10.35004 0.082171 -0.044211 0.236070 7.90330 1.93310 6.01566 -0.023166 0.066925 -0.034724 7.60449 1.95808 13.03021 0.001923 0.024452 0.010796 6.27660 2.34148 2.54339 -0.003047 -0.009272 -0.037435 6.35765 3.19769 9.61702 0.057696 -0.048538 0.192585 8.50401 4.36893 6.64983 -0.002290 -0.109597 -0.089569 8.90941 4.19734 13.73583 0.001616 0.021688 0.015105 9.43985 3.24281 4.36181 0.097239 -0.017629 -0.078388 9.16057 3.21527 11.41894 1.110885 -0.288729 -1.739373 6.91752 3.98328 4.56456 -0.073369 0.020930 -0.056428 6.81780 4.26359 12.05923 0.002826 -0.002821 0.003560 7.33201 0.98390 8.43668 -0.097577 0.030846 0.058335 6.49928 0.97090 15.28389 -0.030104 -0.011929 0.003136 4.89063 1.84584 7.92346 0.034977 0.015933 0.046623 3.83407 1.45110 15.54175 0.046353 0.027369 0.026459 5.33828 4.79881 2.48351 0.016699 0.010116 -0.050557 5.66636 5.67604 10.26968 -0.180231 0.022765 -0.320143 7.98832 6.81285 5.89714 -0.018557 0.074477 -0.069391 8.01017 7.01291 13.75833 0.017982 -0.002556 -0.011177 6.31671 7.20436 2.52549 0.008252 -0.000574 -0.032476 6.25662 8.12866 9.63391 -0.013466 0.112145 -0.057706 8.60621 9.23844 6.60336 0.006062 -0.079498 -0.066279 8.60444 9.53985 13.91576 0.025798 0.021596 0.005503 9.53717 8.16664 4.29089 0.095546 -0.003898 -0.076345 9.06503 8.10797 11.39279 -0.929606 0.201197 1.955042 7.01990 8.89665 4.49628 -0.082932 0.052962 -0.079819 6.69427 8.85708 12.17171 -0.009762 0.001674 -0.013998 7.50172 6.09504 8.43550 0.008081 -0.018640 -0.034675 6.55179 5.58765 15.58665 0.010957 0.014433 0.079526 5.00684 6.67406 7.83667 -0.035529 0.013581 -0.087183 3.89168 6.02787 15.76766 -0.027718 0.173153 0.220128 5.47909 3.28672 16.42116 -0.023768 -0.051200 -0.060372 5.29413 2.71267 13.76586 -0.020930 0.007813 0.000303 8.12451 7.64206 16.39111 0.010023 0.009819 0.023725 1.17911 3.57003 15.73549 -0.005218 -0.013388 -0.002092 1.52859 6.33845 14.55274 0.031658 -0.008195 -0.005199 7.39682 4.23799 17.82545 0.020561 -0.027974 0.011762 5.10650 5.54958 17.94988 0.023866 -0.013956 0.017766 0.94317 1.12583 2.52410 -0.000683 -0.005064 0.006079 1.88421 2.93589 1.71068 0.006915 -0.012329 0.020265 0.87289 5.99837 2.57787 -0.000361 -0.008127 0.011526 1.98471 7.71363 1.67129 0.001209 -0.009680 0.035060 5.71013 0.85173 2.54231 0.001211 -0.014530 -0.011702 6.65283 2.60701 1.68821 0.002073 -0.006643 0.025829 5.71277 5.72099 2.54868 0.005482 -0.007003 0.008960 6.70632 7.45709 1.67235 0.008029 -0.012023 0.031644 5.97178 2.27400 13.20415 0.019479 0.013617 -0.013699 0.78772 0.17736 14.48609 0.004895 0.011294 0.003718 7.51532 8.39536 16.31068 0.017208 0.016308 0.013966 1.42313 2.62041 15.75997 0.009586 0.016286 -0.000448 1.02665 6.02827 15.33357 -0.025318 0.009851 -0.020410 8.09026 4.90254 17.96339 0.078337 0.014894 0.007194 5.38051 5.43643 18.87568 0.017459 -0.017858 -0.024402 3.61828 6.63633 16.47408 0.050330 -0.141246 -0.179650 ----------------------------------------------------------------------------------- total drift: -0.020513 -0.018682 0.034310 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5942042071 eV energy without entropy= -846.7457637112 energy(sigma->0) = -846.64472404 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.986 0.503 2.119 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 0.992 0.507 2.130 11 0.627 0.983 0.505 2.115 12 0.621 0.985 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 0.933 0.457 2.008 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 0.428 1.912 29 0.622 0.949 0.467 2.038 30 0.625 0.972 0.492 2.088 31 0.621 0.949 0.469 2.039 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.237 34 1.234 2.988 0.006 4.228 35 1.236 2.975 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 2.996 0.006 4.240 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 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 2.990 0.007 4.236 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.233 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.246 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 4.239 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 4.260 73 1.233 2.995 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.231 3.006 0.005 4.242 76 1.241 2.953 0.007 4.200 77 1.231 3.006 0.005 4.241 78 1.243 2.973 0.007 4.223 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.964 0.004 4.196 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.948 0.005 4.186 87 1.229 3.008 0.004 4.242 88 1.238 2.956 0.005 4.199 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.214 91 1.231 3.009 0.005 4.244 92 1.240 2.965 0.006 4.211 93 1.230 3.008 0.005 4.243 94 1.240 2.976 0.010 4.226 95 1.228 3.000 0.005 4.233 96 1.247 2.977 0.011 4.235 97 1.244 2.954 0.011 4.209 98 1.247 2.955 0.011 4.213 99 1.245 2.957 0.010 4.212 100 1.245 2.954 0.011 4.210 101 1.247 2.947 0.011 4.205 102 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 0.154 111 0.147 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 0.154 0.006 0.000 0.160 116 0.154 0.006 0.000 0.160 117 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 108.15 239.30 16.11 363.55 total amount of memory used by VASP MPI-rank0 426140. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12074. 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): 1079.092 User time (sec): 867.244 System time (sec): 211.848 Elapsed time (sec): 1079.268 Maximum memory used (kb): 949268. Average memory used (kb): N/A Minor page faults: 337831 Major page faults: 0 Voluntary context switches: 25479