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 22:58:37 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 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.316 0.599 0.614- 94 1.62 39 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 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 0.811 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 0.654- 95 1.61 78 1.63 96 1.65 76 1.68 31 0.626 0.484 0.722- 95 1.64 101 1.65 92 1.66 100 1.66 32 0.065 0.019 0.104- 102 1.00 11 1.61 33 0.075 0.032 0.439- 12 1.62 1 1.63 34 0.295 0.244 0.269- 2 1.63 6 1.63 35 0.306 0.189 0.553- 3 1.64 7 1.65 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.353 0.443 0.595- 10 1.62 7 1.63 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.191 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.150 0.075 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.233 0.658- 17 1.65 29 1.68 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.371 0.688 0.559- 14 1.61 10 1.64 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 0.870 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 0.519- 28 1.64 26 1.66 91 0.770 0.625 0.360- 22 1.61 23 1.62 92 0.673 0.574 0.666- 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 0.279 0.588- 110 0.98 30 1.65 97 0.834 0.785 0.700- 112 0.97 24 1.64 98 0.121 0.367 0.672- 113 0.98 29 1.62 99 0.157 0.650 0.621- 114 0.98 10 1.64 100 0.760 0.435 0.761- 115 0.97 31 1.66 101 0.524 0.569 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 0.234 0.564- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.772 0.862 0.696- 97 0.97 113 0.146 0.269 0.673- 98 0.98 114 0.105 0.619 0.654- 99 0.98 115 0.831 0.503 0.767- 100 0.97 116 0.552 0.558 0.806- 101 0.97 117 0.371 0.680 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 0.303532720 0.089938030 0.609475620 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340636940 0.351024860 0.537179610 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.315586900 0.598815750 0.613626480 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.338751830 0.842277330 0.538502310 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811306900 0.123398350 0.617247330 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831591320 0.354267490 0.536266040 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814695050 0.658993170 0.653711340 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834094290 0.856973380 0.545395250 0.964176110 0.389876310 0.650559910 0.542962810 0.219312940 0.653635090 0.625792360 0.483990010 0.722457650 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.306107030 0.189089830 0.552829880 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.352509750 0.442704010 0.595318520 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191336430 0.406076260 0.514574370 0.260968990 0.073721060 0.356579720 0.150203120 0.075170710 0.636835330 0.007642540 0.148162020 0.336411780 0.895632400 0.232770080 0.657979430 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.370736000 0.688106250 0.559135360 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372069470 0.944009990 0.591929190 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180014330 0.869856890 0.520012500 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.933083430 0.546404640 0.677332990 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780243230 0.201230470 0.556286270 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914221740 0.430963330 0.586339830 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699661880 0.437579540 0.514732960 0.752439570 0.100971920 0.360115750 0.666759070 0.099787880 0.652425660 0.501895550 0.189427200 0.338209490 0.393173410 0.149375150 0.663403460 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822019240 0.719847240 0.587253480 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.882951770 0.979162560 0.594048140 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.686901520 0.908991580 0.519498290 0.769855280 0.625497020 0.360065400 0.672528910 0.573716550 0.665690670 0.513820880 0.684917630 0.334504850 0.399330030 0.618777060 0.672595480 0.562464040 0.337405790 0.700971530 0.542918580 0.278559100 0.587606000 0.834209960 0.784571240 0.699756260 0.121068360 0.366650300 0.671648370 0.156624160 0.650373840 0.621050690 0.759645360 0.435153290 0.761057880 0.524288370 0.568667390 0.766172300 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 0.612698150 0.233694510 0.563661010 0.080616630 0.018174950 0.618326440 0.771705830 0.861929330 0.696432770 0.146226050 0.269286450 0.672731820 0.104971820 0.618909180 0.654393680 0.830874490 0.503429200 0.766824570 0.552368730 0.557922530 0.805543440 0.371035010 0.680185940 0.703070380 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 0.30353272 0.08993803 0.60947562 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34063694 0.35102486 0.53717961 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31558690 0.59881575 0.61362648 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33875183 0.84227733 0.53850231 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81130690 0.12339835 0.61724733 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83159132 0.35426749 0.53626604 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81469505 0.65899317 0.65371134 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83409429 0.85697338 0.54539525 0.96417611 0.38987631 0.65055991 0.54296281 0.21931294 0.65363509 0.62579236 0.48399001 0.72245765 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30610703 0.18908983 0.55282988 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35250975 0.44270401 0.59531852 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19133643 0.40607626 0.51457437 0.26096899 0.07372106 0.35657972 0.15020312 0.07517071 0.63683533 0.00764254 0.14816202 0.33641178 0.89563240 0.23277008 0.65797943 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37073600 0.68810625 0.55913536 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37206947 0.94400999 0.59192919 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18001433 0.86985689 0.52001250 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93308343 0.54640464 0.67733299 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78024323 0.20123047 0.55628627 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91422174 0.43096333 0.58633983 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69966188 0.43757954 0.51473296 0.75243957 0.10097192 0.36011575 0.66675907 0.09978788 0.65242566 0.50189555 0.18942720 0.33820949 0.39317341 0.14937515 0.66340346 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82201924 0.71984724 0.58725348 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88295177 0.97916256 0.59404814 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68690152 0.90899158 0.51949829 0.76985528 0.62549702 0.36006540 0.67252891 0.57371655 0.66569067 0.51382088 0.68491763 0.33450485 0.39933003 0.61877706 0.67259548 0.56246404 0.33740579 0.70097153 0.54291858 0.27855910 0.58760600 0.83420996 0.78457124 0.69975626 0.12106836 0.36665030 0.67164837 0.15662416 0.65037384 0.62105069 0.75964536 0.43515329 0.76105788 0.52428837 0.56866739 0.76617230 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 0.61269815 0.23369451 0.56366101 0.08061663 0.01817495 0.61832644 0.77170583 0.86192933 0.69643277 0.14622605 0.26928645 0.67273182 0.10497182 0.61890918 0.65439368 0.83087449 0.50342920 0.76682457 0.55236873 0.55792253 0.80554344 0.37103501 0.68018594 0.70307038 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.95771995 0.87638494 14.27859979 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.31927535 3.42049856 12.58487201 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.07517974 5.83505229 14.37584481 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30090623 8.20741983 12.61585980 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.90563405 1.20243301 14.46067293 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10329193 3.45209579 12.56346918 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93864927 6.42144033 15.31494009 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.12768167 8.35062285 12.77734539 9.39524055 3.79907953 15.24110939 5.29080337 2.13705547 15.31315373 6.09792101 4.71615353 16.92550664 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.98280485 1.84255181 12.95152152 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.43496781 4.31384954 13.94693178 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86444340 3.95693702 12.05528368 2.54296535 0.71836160 8.35383557 1.46362727 0.73248745 14.91957432 0.07447136 1.44373813 7.88134753 8.72732871 2.26818615 15.41493153 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.61257022 6.70512749 13.09924429 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62556398 9.19873543 13.86752765 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75411724 8.47616389 12.18268645 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.09226353 5.32434166 15.86834054 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60293971 1.96085409 13.03249672 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.90846919 4.19944460 13.73658191 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81772925 4.26391506 12.05899907 7.33201195 0.98390270 8.43667655 6.49711374 0.97236503 15.28481959 4.89063085 1.84583925 7.92346370 3.83120752 1.45555926 15.54200397 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01001852 7.01442186 13.75798661 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.60376459 9.54127332 13.91716973 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69338822 8.85750483 12.17063970 7.50171620 6.09504312 8.43549697 6.55333691 5.59047765 15.59558800 5.00683508 6.67405656 7.83667258 3.89119960 6.02956168 15.75735167 5.48082959 3.28778999 16.42213669 5.29037238 2.71436901 13.76624533 8.12880880 7.64511323 16.39366574 1.17972884 3.57275785 15.73516308 1.52619593 6.33745082 14.54977683 7.40222747 4.24027291 17.82982047 5.10883365 5.54127702 17.94963947 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 5.97032684 2.27719409 13.20526977 0.78555424 0.17710253 14.48595397 7.51974855 8.39891521 16.31580408 1.42487342 2.62401334 15.76054580 1.02287901 6.03084910 15.33092573 8.09630691 4.90557522 17.96492064 5.38245766 5.43657567 18.87201394 3.61548387 6.62794946 16.47130788 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 1357 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2901 total energy-change (2. order) : 0.4224014E+04 (-0.2387679E+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 = 46149.97249724 -Hartree energ DENC = -76255.34224252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92614187 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00790485 eigenvalues EBANDS = -1943.60984000 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.01437786 eV energy without entropy = 4224.00647300 energy(sigma->0) = 4224.01174291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4654388E+04 (-0.4555853E+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 = 46149.97249724 -Hartree energ DENC = -76255.34224252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92614187 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02032730 eigenvalues EBANDS = -6598.01049700 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.37385669 eV energy without entropy = -430.39418399 energy(sigma->0) = -430.38063246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5126594E+03 (-0.5104955E+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 = 46149.97249724 -Hartree energ DENC = -76255.34224252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92614187 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18549467 eigenvalues EBANDS = -7110.83509522 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -943.03328755 eV energy without entropy = -943.21878222 energy(sigma->0) = -943.09511911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1222511E+02 (-0.1218009E+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 = 46149.97249724 -Hartree energ DENC = -76255.34224252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92614187 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18932753 eigenvalues EBANDS = -7123.06403792 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.25839739 eV energy without entropy = -955.44772492 energy(sigma->0) = -955.32150657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4024461E+00 (-0.4019120E+00) number of electron 560.0000397 magnetization augmentation part 51.8807124 magnetization Broyden mixing: rms(total) = 0.81258E+01 rms(broyden)= 0.81202E+01 rms(prec ) = 0.84383E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -76255.34224252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.92614187 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18914683 eigenvalues EBANDS = -7123.46630330 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.66084347 eV energy without entropy = -955.84999030 energy(sigma->0) = -955.72389242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080154E+03 (-0.4716775E+02) number of electron 560.0000334 magnetization augmentation part 42.2407856 magnetization Broyden mixing: rms(total) = 0.37626E+01 rms(broyden)= 0.37602E+01 rms(prec ) = 0.37961E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 1.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -77579.20307129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.78578010 PAW double counting = 45910.24357057 -45513.61251247 entropy T*S EENTRO = 0.06481085 eigenvalues EBANDS = -5751.61370800 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.64546201 eV energy without entropy = -847.71027286 energy(sigma->0) = -847.66706563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5588081E+00 (-0.1466659E+01) number of electron 560.0000333 magnetization augmentation part 41.5587013 magnetization Broyden mixing: rms(total) = 0.14752E+01 rms(broyden)= 0.14750E+01 rms(prec ) = 0.15055E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 1.2835 1.2835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -77798.99863291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.93367765 PAW double counting = 65543.16763542 -65146.21764306 entropy T*S EENTRO = 0.10562470 eigenvalues EBANDS = -5542.76698396 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.08665393 eV energy without entropy = -847.19227863 energy(sigma->0) = -847.12186217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.3472460E+00 (-0.1652221E+00) number of electron 560.0000335 magnetization augmentation part 41.7748232 magnetization Broyden mixing: rms(total) = 0.60563E+00 rms(broyden)= 0.60555E+00 rms(prec ) = 0.62422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5038 1.0728 1.0728 2.3659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -77914.67311948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.97011785 PAW double counting = 75842.90008991 -75445.98082594 entropy T*S EENTRO = 0.05249144 eigenvalues EBANDS = -5430.69782993 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.73940794 eV energy without entropy = -846.79189937 energy(sigma->0) = -846.75690508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.9925101E-01 (-0.6626679E-01) number of electron 560.0000336 magnetization augmentation part 41.7031045 magnetization Broyden mixing: rms(total) = 0.12926E+00 rms(broyden)= 0.12917E+00 rms(prec ) = 0.14371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 2.4713 1.2047 1.0921 0.9221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78034.32359099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.25924157 PAW double counting = 83043.41323599 -82647.05922861 entropy T*S EENTRO = 0.07998436 eigenvalues EBANDS = -5315.69946748 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64015692 eV energy without entropy = -846.72014129 energy(sigma->0) = -846.66681838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) : 0.2915848E-01 (-0.1376046E-01) number of electron 560.0000335 magnetization augmentation part 41.6675959 magnetization Broyden mixing: rms(total) = 0.10517E+00 rms(broyden)= 0.10493E+00 rms(prec ) = 0.12363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 2.4857 1.3319 1.0287 0.7943 0.7943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78066.14063450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.19901863 PAW double counting = 83204.08664226 -82807.73407499 entropy T*S EENTRO = 0.12841116 eigenvalues EBANDS = -5284.84002924 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61099844 eV energy without entropy = -846.73940961 energy(sigma->0) = -846.65380217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3714 total energy-change (2. order) : 0.3267256E-02 (-0.9158974E-02) number of electron 560.0000334 magnetization augmentation part 41.6686153 magnetization Broyden mixing: rms(total) = 0.11968E+00 rms(broyden)= 0.11913E+00 rms(prec ) = 0.13761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1853 2.5435 1.1913 1.1145 0.9616 0.9616 0.3394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78073.99338570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.30610084 PAW double counting = 83046.75911106 -82650.36057279 entropy T*S EENTRO = 0.13430290 eigenvalues EBANDS = -5277.14295573 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60773119 eV energy without entropy = -846.74203409 energy(sigma->0) = -846.65249882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3813 total energy-change (2. order) : 0.4551059E-02 (-0.1458946E-01) number of electron 560.0000335 magnetization augmentation part 41.6728165 magnetization Broyden mixing: rms(total) = 0.74703E-01 rms(broyden)= 0.74032E-01 rms(prec ) = 0.96911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1769 2.5515 1.7838 1.0193 1.0193 1.0123 0.5136 0.3387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78083.73484854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42060038 PAW double counting = 83077.24469207 -82680.82163404 entropy T*S EENTRO = 0.13207741 eigenvalues EBANDS = -5267.53373564 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60318013 eV energy without entropy = -846.73525754 energy(sigma->0) = -846.64720593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.1527764E-01 (-0.1051084E-01) number of electron 560.0000334 magnetization augmentation part 41.6721264 magnetization Broyden mixing: rms(total) = 0.58217E-01 rms(broyden)= 0.57668E-01 rms(prec ) = 0.72259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0874 2.5677 1.6878 1.0610 1.0610 1.0449 0.5124 0.5124 0.2519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78096.52799965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.55997935 PAW double counting = 82789.82392556 -82393.34150557 entropy T*S EENTRO = 0.14268621 eigenvalues EBANDS = -5254.93465663 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58790249 eV energy without entropy = -846.73058871 energy(sigma->0) = -846.63546456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.3707826E-02 (-0.2111775E-02) number of electron 560.0000334 magnetization augmentation part 41.6683916 magnetization Broyden mixing: rms(total) = 0.27727E-01 rms(broyden)= 0.27447E-01 rms(prec ) = 0.37986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1166 2.4747 2.3727 1.0023 1.0023 1.0315 1.0315 0.4316 0.4316 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78103.58939624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61548902 PAW double counting = 82745.85285947 -82349.35649139 entropy T*S EENTRO = 0.14462525 eigenvalues EBANDS = -5247.94094902 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58419467 eV energy without entropy = -846.72881992 energy(sigma->0) = -846.63240308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.2050514E-03 (-0.1221827E-02) number of electron 560.0000334 magnetization augmentation part 41.6671926 magnetization Broyden mixing: rms(total) = 0.43613E-01 rms(broyden)= 0.43432E-01 rms(prec ) = 0.59005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1259 2.5799 2.4256 1.0968 1.0968 1.0370 1.0370 0.8041 0.4649 0.4649 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78116.37653426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70444523 PAW double counting = 82544.31331968 -82147.77339909 entropy T*S EENTRO = 0.14696024 eigenvalues EBANDS = -5235.28844965 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58398961 eV energy without entropy = -846.73094986 energy(sigma->0) = -846.63297636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.2341166E-02 (-0.9991652E-03) number of electron 560.0000334 magnetization augmentation part 41.6670272 magnetization Broyden mixing: rms(total) = 0.19225E-01 rms(broyden)= 0.18877E-01 rms(prec ) = 0.25618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1060 2.6640 2.4818 1.1903 1.1903 1.0766 1.0766 0.8966 0.4634 0.4367 0.4367 0.2525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78127.16842959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75029693 PAW double counting = 82507.60131103 -82111.04084649 entropy T*S EENTRO = 0.14785707 eigenvalues EBANDS = -5224.56150563 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58164845 eV energy without entropy = -846.72950552 energy(sigma->0) = -846.63093414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1253378E-02 (-0.4009724E-03) number of electron 560.0000334 magnetization augmentation part 41.6683451 magnetization Broyden mixing: rms(total) = 0.18610E-01 rms(broyden)= 0.18528E-01 rms(prec ) = 0.24223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0972 2.7894 2.4850 1.1626 1.1626 1.1229 1.1229 0.8300 0.8300 0.4785 0.4785 0.4513 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78135.00421449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77636530 PAW double counting = 82485.17227944 -82088.59801054 entropy T*S EENTRO = 0.14898410 eigenvalues EBANDS = -5216.76797387 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58290183 eV energy without entropy = -846.73188592 energy(sigma->0) = -846.63256319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1732801E-02 (-0.2358772E-03) number of electron 560.0000334 magnetization augmentation part 41.6680265 magnetization Broyden mixing: rms(total) = 0.98552E-02 rms(broyden)= 0.97908E-02 rms(prec ) = 0.13915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1633 3.2836 2.5632 1.3878 1.3878 1.1839 1.1839 0.8694 0.8694 0.7903 0.4598 0.4598 0.4314 0.2529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78142.25279505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80269131 PAW double counting = 82487.52892156 -82090.94940899 entropy T*S EENTRO = 0.15095050 eigenvalues EBANDS = -5209.55466219 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58463463 eV energy without entropy = -846.73558513 energy(sigma->0) = -846.63495146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4175556E-02 (-0.2479507E-03) number of electron 560.0000334 magnetization augmentation part 41.6681353 magnetization Broyden mixing: rms(total) = 0.18325E-01 rms(broyden)= 0.18245E-01 rms(prec ) = 0.23452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 3.6136 2.5975 1.9029 1.0506 1.0506 1.0712 1.0473 1.0473 0.8311 0.8311 0.4627 0.4627 0.4240 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78151.24887104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83032490 PAW double counting = 82485.57588702 -82088.98980308 entropy T*S EENTRO = 0.15165043 eigenvalues EBANDS = -5200.59766665 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58881018 eV energy without entropy = -846.74046062 energy(sigma->0) = -846.63936033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.1780208E-02 (-0.1549452E-03) number of electron 560.0000334 magnetization augmentation part 41.6675674 magnetization Broyden mixing: rms(total) = 0.67406E-02 rms(broyden)= 0.66494E-02 rms(prec ) = 0.79754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2034 3.8830 2.6047 2.0907 1.1050 1.1050 1.1258 1.1258 1.0890 0.8091 0.8091 0.7014 0.4611 0.4611 0.4272 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78155.28209023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83822824 PAW double counting = 82511.97298797 -82115.39072132 entropy T*S EENTRO = 0.15134002 eigenvalues EBANDS = -5196.57000331 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59059039 eV energy without entropy = -846.74193042 energy(sigma->0) = -846.64103707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1587790E-02 (-0.4220987E-04) number of electron 560.0000334 magnetization augmentation part 41.6671087 magnetization Broyden mixing: rms(total) = 0.53824E-02 rms(broyden)= 0.53781E-02 rms(prec ) = 0.65824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 4.7277 2.6685 2.2466 1.2492 1.2492 1.1252 1.1252 1.0473 0.8485 0.8485 0.8182 0.8182 0.4621 0.4621 0.4255 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78157.84556243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84533808 PAW double counting = 82525.49763450 -82128.91830462 entropy T*S EENTRO = 0.15169457 eigenvalues EBANDS = -5194.01264651 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59217818 eV energy without entropy = -846.74387275 energy(sigma->0) = -846.64274304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.1580463E-02 (-0.2142727E-04) number of electron 560.0000334 magnetization augmentation part 41.6667922 magnetization Broyden mixing: rms(total) = 0.29497E-02 rms(broyden)= 0.29197E-02 rms(prec ) = 0.35297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3055 5.4137 2.6906 2.4570 1.3615 1.3615 1.0749 1.0749 0.9069 0.9069 0.9252 0.8611 0.8611 0.6951 0.4620 0.4620 0.4260 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78160.31699833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84889616 PAW double counting = 82535.34559359 -82138.76911405 entropy T*S EENTRO = 0.15166502 eigenvalues EBANDS = -5191.54346926 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59375864 eV energy without entropy = -846.74542366 energy(sigma->0) = -846.64431365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2922 total energy-change (2. order) :-0.6510974E-03 (-0.8914729E-05) number of electron 560.0000334 magnetization augmentation part 41.6668071 magnetization Broyden mixing: rms(total) = 0.22088E-02 rms(broyden)= 0.22007E-02 rms(prec ) = 0.27152E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3372 5.9936 2.6816 2.5053 1.6173 1.2508 1.2508 1.0965 1.0965 0.9903 0.8850 0.8850 0.7998 0.7998 0.6138 0.4619 0.4619 0.4262 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78161.24098418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84839005 PAW double counting = 82541.92942218 -82145.35415903 entropy T*S EENTRO = 0.15167270 eigenvalues EBANDS = -5190.61841969 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59440974 eV energy without entropy = -846.74608244 energy(sigma->0) = -846.64496731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2553 total energy-change (2. order) :-0.4887294E-03 (-0.5029522E-05) number of electron 560.0000334 magnetization augmentation part 41.6668795 magnetization Broyden mixing: rms(total) = 0.15238E-02 rms(broyden)= 0.15133E-02 rms(prec ) = 0.18057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 6.7692 2.8200 2.5439 2.1431 1.2534 1.2534 1.0938 1.0938 0.9218 0.9218 0.9813 0.7735 0.7735 0.6480 0.6480 0.4620 0.4620 0.4260 0.2528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78161.83158536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84763140 PAW double counting = 82540.63162444 -82144.05645618 entropy T*S EENTRO = 0.15163278 eigenvalues EBANDS = -5190.02741378 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59489847 eV energy without entropy = -846.74653125 energy(sigma->0) = -846.64544273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2563031E-03 (-0.1610100E-05) number of electron 560.0000334 magnetization augmentation part 41.6668774 magnetization Broyden mixing: rms(total) = 0.89829E-03 rms(broyden)= 0.89590E-03 rms(prec ) = 0.10422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 7.2104 3.0382 2.5357 2.1164 1.2454 1.2454 0.9658 0.9658 0.8630 0.8630 0.9477 0.9477 0.9864 0.8797 0.8797 0.4620 0.4620 0.2528 0.4260 0.5319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78162.12037156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84700027 PAW double counting = 82540.21051514 -82143.63561112 entropy T*S EENTRO = 0.15154152 eigenvalues EBANDS = -5189.73789727 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59515477 eV energy without entropy = -846.74669630 energy(sigma->0) = -846.64566861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1138452E-03 (-0.1409580E-05) number of electron 560.0000334 magnetization augmentation part 41.6668407 magnetization Broyden mixing: rms(total) = 0.53322E-03 rms(broyden)= 0.53065E-03 rms(prec ) = 0.64001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 7.2512 3.1718 2.5556 1.8574 1.8574 1.1646 1.1646 1.1186 1.1186 0.9189 0.9189 0.7923 0.7923 0.8408 0.8408 0.2528 0.4620 0.4620 0.6711 0.4260 0.5456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78162.25360035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84702942 PAW double counting = 82540.16279020 -82143.58798933 entropy T*S EENTRO = 0.15149469 eigenvalues EBANDS = -5189.60466148 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59526862 eV energy without entropy = -846.74676331 energy(sigma->0) = -846.64576685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.6431210E-04 (-0.4755899E-06) number of electron 560.0000334 magnetization augmentation part 41.6668548 magnetization Broyden mixing: rms(total) = 0.62202E-03 rms(broyden)= 0.62050E-03 rms(prec ) = 0.80001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 7.6512 3.4139 2.5683 2.3892 1.7518 1.2444 1.2444 0.9709 0.9709 1.0707 1.0707 0.9675 0.9675 0.8128 0.8128 0.8034 0.7631 0.4620 0.4620 0.2528 0.4260 0.5372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78162.26058256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84689531 PAW double counting = 82539.70568970 -82143.13070555 entropy T*S EENTRO = 0.15147558 eigenvalues EBANDS = -5189.59777365 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59533293 eV energy without entropy = -846.74680852 energy(sigma->0) = -846.64582479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.4304507E-04 (-0.3800379E-06) number of electron 560.0000334 magnetization augmentation part 41.6668476 magnetization Broyden mixing: rms(total) = 0.23253E-03 rms(broyden)= 0.22763E-03 rms(prec ) = 0.28007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 7.9150 3.7597 2.7046 2.4753 1.7230 1.3022 1.3022 1.1558 1.1558 1.1590 0.9497 0.9497 0.9765 0.7883 0.7883 0.8596 0.8596 0.7379 0.2528 0.4620 0.4620 0.4260 0.5372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78162.28489883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84700118 PAW double counting = 82538.17159635 -82141.59634067 entropy T*S EENTRO = 0.15145651 eigenvalues EBANDS = -5189.57385874 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59537598 eV energy without entropy = -846.74683248 energy(sigma->0) = -846.64586148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1436866E-04 (-0.1957187E-06) number of electron 560.0000334 magnetization augmentation part 41.6668445 magnetization Broyden mixing: rms(total) = 0.14493E-03 rms(broyden)= 0.14406E-03 rms(prec ) = 0.17784E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4838 7.9955 4.1766 2.7225 2.5752 1.9296 1.2181 1.2181 1.2448 1.2448 1.2269 0.9760 0.9760 0.9408 0.9408 0.7958 0.7958 0.8787 0.8787 0.7338 0.2528 0.4620 0.4620 0.4260 0.5390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78162.27174410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84695837 PAW double counting = 82537.95543702 -82141.38006251 entropy T*S EENTRO = 0.15140396 eigenvalues EBANDS = -5189.58705132 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59539034 eV energy without entropy = -846.74679430 energy(sigma->0) = -846.64585833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.5019647E-05 (-0.1048285E-06) number of electron 560.0000334 magnetization augmentation part 41.6668445 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46149.97249724 -Hartree energ DENC = -78162.26544964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84695892 PAW double counting = 82537.92910090 -82141.35364349 entropy T*S EENTRO = 0.15137330 eigenvalues EBANDS = -5189.59340358 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59539536 eV energy without entropy = -846.74676866 energy(sigma->0) = -846.64585313 -------------------------------------------------------------------------------------------------------- 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 -90.0904 2 -90.1090 3 -90.1470 4 -89.9213 5 -89.9641 6 -90.1054 7 -90.2660 8 -90.0477 9 -90.0644 10 -89.5923 11 -89.9208 12 -90.2120 13 -90.1030 14 -89.9994 15 -90.2139 16 -90.0704 17 -90.9500 18 -89.9251 19 -90.1840 20 -90.0746 21 -90.2468 22 -90.0087 23 -89.9983 24 -90.5306 25 -89.9261 26 -90.3256 27 -90.0861 28 -91.0684 29 -90.6388 30 -90.4057 31 -90.1218 32 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-802.03433 -794.42094 -778.03822 -8.72087 -0.98534 -2.08292 augment 337.16308 330.74139 328.79824 -0.51273 0.23365 2.70523 Kinetic 10563.37611 10460.22778 10427.33600 -10.30929 2.38526 41.04563 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.2528746 -25.1829068 -41.0263180 6.5699179 0.3547112 1.1229151 in kB -10.9857554 -18.1377780 -29.5488624 4.7319284 0.2554777 0.8087702 external PRESSURE = -19.5574653 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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-.610E+01 -.551E+01 -.125E+01 0.540E-04 -.841E-04 0.944E-04 -.669E+01 -.506E+01 -.196E+03 0.893E+01 0.426E+01 0.205E+03 -.218E+01 0.765E+00 -.808E+01 -.200E-04 -.631E-04 0.723E-04 0.354E+02 -.752E+02 -.204E+03 -.374E+02 0.801E+02 0.210E+03 0.214E+01 -.502E+01 -.629E+01 -.398E-04 0.137E-03 0.256E-03 ----------------------------------------------------------------------------------------------- -.926E+02 -.844E+02 0.481E+02 -.199E-12 -.284E-13 0.387E-11 0.926E+02 0.844E+02 -.480E+02 0.789E-03 -.381E-02 -.823E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.041575 0.012624 0.035353 3.58065 1.22216 7.20237 -0.056860 -0.053093 0.028637 2.95772 0.87638 14.27860 0.011118 -0.002600 -0.024318 0.91763 3.88766 3.51309 -0.025246 -0.008034 0.094144 0.84938 3.73618 10.84339 -0.215850 0.285766 -0.639890 3.36384 3.62790 5.36278 0.018665 0.007116 0.075797 3.31928 3.42050 12.58487 -0.015874 -0.002348 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-0.092098 0.94317 1.12583 2.52410 -0.000721 -0.005420 0.006165 1.88421 2.93589 1.71068 0.006989 -0.012378 0.020432 0.87289 5.99837 2.57787 -0.000381 -0.008343 0.011677 1.98471 7.71363 1.67129 0.001235 -0.009738 0.035313 5.71013 0.85173 2.54231 0.001289 -0.014627 -0.011571 6.65283 2.60701 1.68821 0.002172 -0.006661 0.025944 5.71277 5.72099 2.54868 0.005610 -0.006982 0.009127 6.70632 7.45709 1.67235 0.008103 -0.012077 0.031847 5.97033 2.27719 13.20527 0.006754 0.020578 0.004317 0.78555 0.17710 14.48595 -0.006052 -0.001971 -0.006707 7.51975 8.39892 16.31580 0.019230 0.012686 0.012725 1.42487 2.62401 15.76055 0.015753 -0.002443 0.001318 1.02288 6.03085 15.33093 -0.025164 0.006681 -0.013417 8.09631 4.90558 17.96492 0.052845 -0.006461 -0.004711 5.38246 5.43658 18.87201 0.065527 -0.036754 0.176388 3.61548 6.62795 16.47131 0.055842 -0.140978 -0.182322 ----------------------------------------------------------------------------------- total drift: -0.025584 -0.006878 0.025994 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5953953646 eV energy without entropy= -846.7467686646 energy(sigma->0) = -846.64585313 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.983 0.501 2.114 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 2.012 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.632 0.996 0.511 2.139 11 0.627 0.983 0.505 2.115 12 0.621 0.984 0.518 2.123 13 0.619 0.974 0.508 2.102 14 0.629 1.003 0.531 2.162 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.949 0.473 2.042 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.520 2.118 21 0.637 1.033 0.558 2.228 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.932 0.456 2.006 25 0.629 0.983 0.501 2.112 26 0.615 0.966 0.503 2.084 27 0.617 0.981 0.519 2.116 28 0.598 0.886 0.427 1.911 29 0.622 0.949 0.467 2.038 30 0.625 0.971 0.492 2.088 31 0.622 0.952 0.472 2.046 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 1.237 2.974 0.006 4.216 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.238 2.996 0.006 4.239 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.004 0.006 4.248 44 1.235 2.992 0.006 4.232 45 1.239 2.970 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 1.239 2.992 0.007 4.238 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.240 54 1.233 2.993 0.005 4.231 55 1.241 2.985 0.007 4.232 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 4.240 62 1.242 2.950 0.006 4.198 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.988 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.998 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.233 2.995 0.005 4.233 74 1.238 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.241 2.952 0.007 4.199 77 1.231 3.006 0.005 4.241 78 1.242 2.972 0.007 4.222 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.962 0.004 4.195 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 4.215 91 1.231 3.009 0.005 4.245 92 1.239 2.967 0.006 4.213 93 1.230 3.008 0.005 4.243 94 1.240 2.979 0.010 4.229 95 1.228 3.002 0.005 4.234 96 1.247 2.976 0.011 4.233 97 1.244 2.954 0.011 4.208 98 1.247 2.955 0.011 4.213 99 1.245 2.958 0.010 4.213 100 1.244 2.954 0.011 4.209 101 1.247 2.953 0.011 4.211 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.147 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 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 0.155 0.006 0.000 0.162 117 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 108.15 239.31 16.11 363.57 total amount of memory used by VASP MPI-rank0 426138. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12072. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1099.863 User time (sec): 899.941 System time (sec): 199.922 Elapsed time (sec): 1100.684 Maximum memory used (kb): 953720. Average memory used (kb): N/A Minor page faults: 351199 Major page faults: 0 Voluntary context switches: 25869