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 10:00:29 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.341 0.351 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.317 0.599 0.614- 39 1.62 94 1.62 99 1.64 51 1.64 11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.339 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63 15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.123 0.617- 66 1.65 76 1.65 47 1.65 86 1.66 18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.814 0.658 0.653- 92 1.64 97 1.64 82 1.67 62 1.69 25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.389 0.651- 98 1.62 70 1.63 47 1.67 62 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 1.65 92 1.66 32 0.065 0.019 0.104- 102 1.00 11 1.61 33 0.075 0.032 0.439- 12 1.62 1 1.63 34 0.295 0.244 0.269- 2 1.63 6 1.63 35 0.307 0.190 0.553- 3 1.64 7 1.65 36 0.148 0.272 0.108- 103 0.97 4 1.67 37 0.150 0.280 0.415- 1 1.62 5 1.62 38 0.412 0.493 0.268- 9 1.62 6 1.63 39 0.354 0.443 0.596- 10 1.62 7 1.63 40 0.459 0.312 0.184- 6 1.63 18 1.63 41 0.442 0.378 0.481- 19 1.62 7 1.67 42 0.216 0.439 0.195- 6 1.63 4 1.63 43 0.191 0.406 0.515- 5 1.60 7 1.64 44 0.261 0.074 0.357- 1 1.63 2 1.63 45 0.151 0.076 0.637- 111 0.98 3 1.63 46 0.008 0.148 0.336- 16 1.62 1 1.62 47 0.896 0.232 0.658- 17 1.65 29 1.67 48 0.044 0.524 0.110- 104 1.00 4 1.61 49 0.065 0.531 0.432- 5 1.63 8 1.63 50 0.302 0.746 0.269- 9 1.63 13 1.63 51 0.374 0.689 0.560- 14 1.61 10 1.64 52 0.159 0.766 0.107- 105 0.97 11 1.67 53 0.138 0.782 0.412- 12 1.62 8 1.62 54 0.415 0.996 0.269- 2 1.63 13 1.63 55 0.372 0.944 0.592- 3 1.62 14 1.63 56 0.470 0.813 0.186- 13 1.63 25 1.63 57 0.433 0.874 0.484- 14 1.61 26 1.62 58 0.227 0.938 0.192- 13 1.62 11 1.63 59 0.181 0.868 0.520- 14 1.63 12 1.63 60 0.271 0.581 0.359- 8 1.63 9 1.63 61 0.022 0.646 0.327- 23 1.62 8 1.62 62 0.932 0.545 0.677- 29 1.68 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 0.781 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 0.430 0.586- 21 1.61 29 1.63 71 0.969 0.333 0.186- 20 1.62 4 1.62 72 0.940 0.330 0.487- 21 1.57 5 1.63 73 0.710 0.409 0.195- 20 1.62 18 1.63 74 0.700 0.437 0.515- 21 1.60 19 1.63 75 0.752 0.101 0.360- 15 1.62 16 1.62 76 0.668 0.099 0.652- 17 1.65 30 1.68 77 0.502 0.189 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.664- 30 1.63 3 1.64 79 0.548 0.492 0.106- 108 1.00 18 1.61 80 0.582 0.582 0.438- 19 1.62 22 1.62 81 0.820 0.699 0.252- 23 1.62 27 1.63 82 0.823 0.719 0.587- 28 1.66 24 1.67 83 0.648 0.739 0.108- 109 0.97 25 1.66 84 0.642 0.834 0.411- 26 1.62 22 1.62 85 0.883 0.948 0.282- 16 1.62 27 1.63 86 0.884 0.979 0.594- 17 1.66 28 1.72 87 0.979 0.838 0.183- 27 1.62 11 1.62 88 0.930 0.832 0.486- 12 1.63 28 1.69 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 0.618 0.674- 117 0.97 10 1.62 95 0.560 0.338 0.700- 30 1.61 31 1.64 96 0.544 0.278 0.587- 110 0.98 30 1.65 97 0.833 0.783 0.700- 112 0.97 24 1.64 98 0.121 0.365 0.672- 113 0.98 29 1.62 99 0.158 0.651 0.622- 114 0.98 10 1.64 100 0.758 0.434 0.761- 115 0.97 31 1.65 101 0.525 0.571 0.766- 116 0.97 31 1.65 102 0.097 0.116 0.108- 32 1.00 103 0.193 0.301 0.073- 36 0.97 104 0.090 0.616 0.110- 48 1.00 105 0.204 0.792 0.071- 52 0.97 106 0.586 0.087 0.109- 63 1.00 107 0.683 0.268 0.072- 67 0.97 108 0.586 0.587 0.109- 79 1.00 109 0.688 0.765 0.071- 83 0.97 110 0.614 0.233 0.563- 96 0.98 111 0.081 0.018 0.618- 45 0.98 112 0.770 0.861 0.696- 97 0.97 113 0.146 0.268 0.673- 98 0.98 114 0.106 0.618 0.655- 99 0.98 115 0.829 0.503 0.767- 100 0.97 116 0.551 0.558 0.805- 101 0.97 117 0.372 0.683 0.703- 94 0.97 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.121791400 0.131523800 0.386294000 0.367460550 0.125422350 0.307429740 0.304217890 0.089842460 0.609482650 0.094170610 0.398967270 0.149954490 0.087166450 0.383421370 0.462845390 0.345209870 0.372309270 0.228907680 0.340781660 0.351491050 0.537437700 0.122596710 0.632648260 0.382252130 0.373353390 0.625718250 0.306940250 0.316940800 0.598631330 0.614239860 0.107257270 0.897481950 0.146861500 0.082028560 0.877453480 0.463842130 0.353361300 0.873213000 0.228773020 0.339280580 0.841768630 0.538638380 0.618536690 0.174659210 0.387007930 0.863207530 0.100372130 0.308479370 0.811873090 0.122674400 0.616936440 0.590407190 0.370469580 0.148816550 0.593760250 0.426149000 0.461263750 0.840642900 0.349017560 0.229765380 0.831533610 0.353943900 0.536177650 0.625915390 0.680285040 0.385423930 0.869604980 0.606088910 0.305353430 0.814006890 0.657775550 0.653397730 0.597713780 0.870995190 0.147878940 0.583780440 0.926341210 0.463504220 0.850740490 0.851769180 0.226713770 0.834360160 0.856664370 0.545265630 0.964119970 0.388821910 0.650547670 0.543434950 0.218840750 0.653407800 0.625341650 0.483754330 0.722127140 0.065213230 0.018680610 0.103631630 0.075127800 0.032199330 0.438767930 0.295099420 0.244220570 0.268693970 0.307125770 0.189744690 0.553162560 0.148043120 0.272139850 0.107880820 0.149812860 0.280033460 0.415268970 0.411799440 0.493039980 0.268171390 0.353682540 0.442827140 0.595601020 0.458811190 0.312386690 0.184371300 0.442070410 0.378397300 0.480940590 0.216344450 0.438970620 0.194686300 0.191412380 0.406090930 0.514669430 0.260968990 0.073721060 0.356579720 0.150739220 0.075512440 0.636870280 0.007642540 0.148162020 0.336411780 0.895662940 0.232139380 0.657838440 0.044417610 0.523799190 0.109994840 0.064529020 0.530555140 0.431552430 0.301952300 0.745619760 0.268517510 0.373805150 0.688708600 0.560147110 0.159431290 0.766081160 0.106939360 0.137674280 0.781753450 0.412410500 0.415383830 0.995711290 0.268585070 0.372013990 0.943881600 0.591854730 0.470228910 0.812866570 0.185878900 0.433470120 0.873705000 0.483923300 0.227150110 0.938446330 0.192456960 0.180518960 0.867855170 0.519913750 0.270712820 0.580833800 0.358707200 0.022359170 0.645771590 0.327271120 0.931801830 0.544883800 0.677362100 0.551602380 0.991279290 0.104800320 0.569179700 0.083726510 0.441786860 0.811067750 0.198382460 0.256775860 0.780822010 0.200508950 0.555960140 0.644129350 0.240292220 0.108563440 0.652446550 0.328159290 0.410498120 0.872714570 0.448356440 0.283845140 0.914389030 0.430456290 0.586292060 0.968753680 0.332790070 0.186181920 0.940093100 0.329963500 0.487412290 0.709902640 0.408779740 0.194836020 0.699592660 0.437374110 0.514762800 0.752439570 0.100971920 0.360115750 0.667518750 0.099352680 0.652240260 0.501895550 0.189427200 0.338209490 0.394471190 0.147732540 0.663533640 0.547834790 0.492472340 0.106007610 0.581503610 0.582496950 0.438356760 0.819792460 0.699161100 0.251716910 0.822743070 0.719061960 0.587031630 0.648245240 0.739339900 0.107799590 0.642078270 0.834194880 0.411219300 0.883202950 0.948084180 0.281861570 0.884086120 0.978840480 0.593755790 0.978741430 0.838092200 0.183154540 0.930289090 0.832071630 0.486296070 0.720409540 0.913009030 0.191921700 0.687046310 0.908789950 0.519547340 0.769855280 0.625497020 0.360065400 0.671552860 0.573326000 0.665220220 0.513820880 0.684917630 0.334504850 0.399266480 0.618360170 0.673762580 0.560281820 0.337851560 0.700493630 0.543995710 0.278017360 0.587425630 0.832587190 0.783242830 0.699582690 0.120799930 0.365455160 0.671780700 0.158212840 0.650586040 0.621650210 0.758233130 0.434488040 0.760725750 0.524547650 0.570712570 0.765669500 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 0.613532550 0.232807450 0.563433620 0.081334000 0.018315140 0.618347610 0.770395780 0.860736480 0.695686750 0.145912020 0.268034830 0.672674190 0.105988920 0.618198860 0.654662410 0.829169220 0.503093240 0.766616750 0.551448680 0.557845770 0.805382470 0.371672440 0.682663950 0.703292790 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 0.30421789 0.08984246 0.60948265 0.09417061 0.39896727 0.14995449 0.08716645 0.38342137 0.46284539 0.34520987 0.37230927 0.22890768 0.34078166 0.35149105 0.53743770 0.12259671 0.63264826 0.38225213 0.37335339 0.62571825 0.30694025 0.31694080 0.59863133 0.61423986 0.10725727 0.89748195 0.14686150 0.08202856 0.87745348 0.46384213 0.35336130 0.87321300 0.22877302 0.33928058 0.84176863 0.53863838 0.61853669 0.17465921 0.38700793 0.86320753 0.10037213 0.30847937 0.81187309 0.12267440 0.61693644 0.59040719 0.37046958 0.14881655 0.59376025 0.42614900 0.46126375 0.84064290 0.34901756 0.22976538 0.83153361 0.35394390 0.53617765 0.62591539 0.68028504 0.38542393 0.86960498 0.60608891 0.30535343 0.81400689 0.65777555 0.65339773 0.59771378 0.87099519 0.14787894 0.58378044 0.92634121 0.46350422 0.85074049 0.85176918 0.22671377 0.83436016 0.85666437 0.54526563 0.96411997 0.38882191 0.65054767 0.54343495 0.21884075 0.65340780 0.62534165 0.48375433 0.72212714 0.06521323 0.01868061 0.10363163 0.07512780 0.03219933 0.43876793 0.29509942 0.24422057 0.26869397 0.30712577 0.18974469 0.55316256 0.14804312 0.27213985 0.10788082 0.14981286 0.28003346 0.41526897 0.41179944 0.49303998 0.26817139 0.35368254 0.44282714 0.59560102 0.45881119 0.31238669 0.18437130 0.44207041 0.37839730 0.48094059 0.21634445 0.43897062 0.19468630 0.19141238 0.40609093 0.51466943 0.26096899 0.07372106 0.35657972 0.15073922 0.07551244 0.63687028 0.00764254 0.14816202 0.33641178 0.89566294 0.23213938 0.65783844 0.04441761 0.52379919 0.10999484 0.06452902 0.53055514 0.43155243 0.30195230 0.74561976 0.26851751 0.37380515 0.68870860 0.56014711 0.15943129 0.76608116 0.10693936 0.13767428 0.78175345 0.41241050 0.41538383 0.99571129 0.26858507 0.37201399 0.94388160 0.59185473 0.47022891 0.81286657 0.18587890 0.43347012 0.87370500 0.48392330 0.22715011 0.93844633 0.19245696 0.18051896 0.86785517 0.51991375 0.27071282 0.58083380 0.35870720 0.02235917 0.64577159 0.32727112 0.93180183 0.54488380 0.67736210 0.55160238 0.99127929 0.10480032 0.56917970 0.08372651 0.44178686 0.81106775 0.19838246 0.25677586 0.78082201 0.20050895 0.55596014 0.64412935 0.24029222 0.10856344 0.65244655 0.32815929 0.41049812 0.87271457 0.44835644 0.28384514 0.91438903 0.43045629 0.58629206 0.96875368 0.33279007 0.18618192 0.94009310 0.32996350 0.48741229 0.70990264 0.40877974 0.19483602 0.69959266 0.43737411 0.51476280 0.75243957 0.10097192 0.36011575 0.66751875 0.09935268 0.65224026 0.50189555 0.18942720 0.33820949 0.39447119 0.14773254 0.66353364 0.54783479 0.49247234 0.10600761 0.58150361 0.58249695 0.43835676 0.81979246 0.69916110 0.25171691 0.82274307 0.71906196 0.58703163 0.64824524 0.73933990 0.10779959 0.64207827 0.83419488 0.41121930 0.88320295 0.94808418 0.28186157 0.88408612 0.97884048 0.59375579 0.97874143 0.83809220 0.18315454 0.93028909 0.83207163 0.48629607 0.72040954 0.91300903 0.19192170 0.68704631 0.90878995 0.51954734 0.76985528 0.62549702 0.36006540 0.67155286 0.57332600 0.66522022 0.51382088 0.68491763 0.33450485 0.39926648 0.61836017 0.67376258 0.56028182 0.33785156 0.70049363 0.54399571 0.27801736 0.58742563 0.83258719 0.78324283 0.69958269 0.12079993 0.36545516 0.67178070 0.15821284 0.65058604 0.62165021 0.75823313 0.43448804 0.76072575 0.52454765 0.57071257 0.76566950 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 0.61353255 0.23280745 0.56343362 0.08133400 0.01831514 0.61834761 0.77039578 0.86073648 0.69568675 0.14591202 0.26803483 0.67267419 0.10598892 0.61819886 0.65466241 0.82916922 0.50309324 0.76661675 0.55144868 0.55784577 0.80538247 0.37167244 0.68266395 0.70329279 position of ions in cartesian coordinates (Angst): 1.18677437 1.28160999 9.04997222 3.58065319 1.22215551 7.20236557 2.96439647 0.87545368 14.27876449 0.91762856 3.88766475 3.51308581 0.84937778 3.73618052 10.84339369 3.36383544 3.62790067 5.36277588 3.32068555 3.42504127 12.59091846 1.19462157 6.16472709 8.95528058 3.63807491 6.09719886 7.19089796 3.08837258 5.83325524 14.39021488 1.04514916 8.74535132 3.44062423 0.79931254 8.55018749 10.86674499 3.44326558 8.50886690 5.35962111 3.30605854 8.20246290 12.61904760 6.02721944 1.70193523 9.06669794 8.41137040 0.97805815 7.22695597 7.91115119 1.19537861 14.45338950 5.75311659 3.60997414 3.48642651 5.78578988 4.15253222 10.80633953 8.19149342 3.40093879 5.38286980 8.10272959 3.44894262 12.56139841 6.09911985 6.62891512 9.02958850 8.47370920 5.90592429 7.15372244 7.93194362 6.40957545 15.30759293 5.82431434 8.48725585 3.46446049 5.68854342 9.02656518 10.85882854 8.28988757 8.29991146 5.31137766 8.13027239 8.34761175 12.77430869 9.39469351 3.78880511 15.24082264 5.29540405 2.13245430 15.30782885 6.09352915 4.71385699 16.91776356 0.63545858 0.18202984 2.42784867 0.73206932 0.31376058 10.27931466 2.87554318 2.37976338 6.29487635 2.99273178 1.84893298 12.95931544 1.44257954 2.65181778 2.52739733 1.45982445 2.72873564 9.72878854 4.01270552 4.80433934 6.28263351 3.44639585 4.31504936 13.95355010 4.47080305 3.04399587 4.31939182 4.30767554 3.68722438 11.26732224 2.10812955 4.27747019 4.56104834 1.86518348 3.95707997 12.05751071 2.54296535 0.71836160 8.35383557 1.46885120 0.73581738 14.92039312 0.07447136 1.44373813 7.88134753 8.72762630 2.26204040 15.41162846 0.43281941 5.10406692 2.57692391 0.62879142 5.16989906 10.11027223 2.94231984 7.26555754 6.29074230 3.64247700 6.71099699 13.12294725 1.55354951 7.46493997 2.50534111 1.34154224 7.61765578 9.66182122 4.04763296 9.70252944 6.29232507 3.62502336 9.19748435 13.86578322 4.58206097 7.92083198 4.35471139 4.22387156 8.51366111 11.33720022 2.21342336 9.14452134 4.50882007 1.75903451 8.45665849 12.18037296 2.63791235 5.65983041 8.40367750 0.21787491 6.29260502 7.66720307 9.07977521 5.30952211 15.86902252 5.37499010 9.65934261 2.45522836 5.54626913 0.81585791 10.35004118 7.90330370 1.93310217 6.01566268 7.60857953 1.95382337 13.02485625 6.27660251 2.34148429 2.54338953 6.35764797 3.19768913 9.61701860 8.50401004 4.36892863 6.64983311 8.91009931 4.19450384 13.73546277 9.43984586 3.24281293 4.36181044 9.16056800 3.21526993 11.41893916 6.91751849 3.98328060 4.56455593 6.81705475 4.26191329 12.05969815 7.33201195 0.98390270 8.43667655 6.50451631 0.96812431 15.28047609 4.89063085 1.84583925 7.92346370 3.84385351 1.43955314 15.54505379 5.33827750 4.79880807 2.48351236 5.66635726 5.67603668 10.26968190 7.98832006 6.81284949 5.89714322 8.01707175 7.00676984 13.75278918 6.31670906 7.20436457 2.52549430 6.25661613 8.12866185 9.63391417 8.60621217 9.23843564 6.60336267 8.61481806 9.53813487 13.91032065 9.53716969 8.16663859 4.29088595 9.06503459 8.10797223 11.39278871 7.01990109 8.89665215 4.49628017 6.69479910 8.85554009 12.17178883 7.50171620 6.09504312 8.43549697 6.54382596 5.58667201 15.58456644 5.00683508 6.67405656 7.83667258 3.89058035 6.02549937 15.78469412 5.45956534 3.29213371 16.41094061 5.30086828 2.70909012 13.76201968 8.11299601 7.63216877 16.38959939 1.17711317 3.56111202 15.73826327 1.54167654 6.33951856 14.56382219 7.38846625 4.23379050 17.82203944 5.11136016 5.56120591 17.93786003 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 5.97845750 2.26855029 13.19994255 0.79254452 0.17846859 14.48644994 7.50698301 8.38729170 16.29832656 1.42181341 2.61181715 15.75919567 1.03278995 6.02392752 15.33722145 8.07969021 4.90230152 17.96005190 5.37349240 5.43582769 18.86824278 3.62169519 6.65209598 16.47651843 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1352 Maximum index for augmentation-charges 1356 (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) : 0.4236716E+04 (-0.2386326E+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 = 46160.71312450 -Hartree energ DENC = -76266.21623100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93269260 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01358630 eigenvalues EBANDS = -1930.78720878 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.71588003 eV energy without entropy = 4236.70229373 energy(sigma->0) = 4236.71135126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4664464E+04 (-0.4564510E+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 = 46160.71312450 -Hartree energ DENC = -76266.21623100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93269260 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01011670 eigenvalues EBANDS = -6595.24796706 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.74834786 eV energy without entropy = -427.75846456 energy(sigma->0) = -427.75172009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151785E+03 (-0.5130120E+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 = 46160.71312450 -Hartree energ DENC = -76266.21623100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93269260 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.18855507 eigenvalues EBANDS = -7110.60489205 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.92683448 eV energy without entropy = -943.11538954 energy(sigma->0) = -942.98968617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1229971E+02 (-0.1225448E+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 = 46160.71312450 -Hartree energ DENC = -76266.21623100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93269260 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19241898 eigenvalues EBANDS = -7122.90846415 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.22654266 eV energy without entropy = -955.41896165 energy(sigma->0) = -955.29068232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4043092E+00 (-0.4037759E+00) number of electron 560.0000424 magnetization augmentation part 51.8775785 magnetization Broyden mixing: rms(total) = 0.81257E+01 rms(broyden)= 0.81201E+01 rms(prec ) = 0.84381E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -76266.21623100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.93269260 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.19224301 eigenvalues EBANDS = -7123.31259739 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.63085187 eV energy without entropy = -955.82309488 energy(sigma->0) = -955.69493287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1080030E+03 (-0.4714240E+02) number of electron 560.0000354 magnetization augmentation part 42.2380026 magnetization Broyden mixing: rms(total) = 0.37623E+01 rms(broyden)= 0.37599E+01 rms(prec ) = 0.37957E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1343 1.1343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -77589.72265763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.78325350 PAW double counting = 45911.95053874 -45515.31604172 entropy T*S EENTRO = 0.06550683 eigenvalues EBANDS = -5751.81875238 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.62785716 eV energy without entropy = -847.69336399 energy(sigma->0) = -847.64969277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3516 total energy-change (2. order) : 0.5569152E+00 (-0.1464567E+01) number of electron 560.0000351 magnetization augmentation part 41.5569000 magnetization Broyden mixing: rms(total) = 0.14750E+01 rms(broyden)= 0.14748E+01 rms(prec ) = 0.15054E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2833 1.2833 1.2833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -77809.16115026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.93277495 PAW double counting = 65548.73911615 -65151.78458903 entropy T*S EENTRO = 0.10877210 eigenvalues EBANDS = -5543.33616135 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07094194 eV energy without entropy = -847.17971404 energy(sigma->0) = -847.10719931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.3422262E+00 (-0.1757430E+00) number of electron 560.0000355 magnetization augmentation part 41.7712225 magnetization Broyden mixing: rms(total) = 0.60833E+00 rms(broyden)= 0.60824E+00 rms(prec ) = 0.62706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4997 1.0703 1.0703 2.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -77924.26378682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.97000178 PAW double counting = 75839.75962964 -75442.83866625 entropy T*S EENTRO = 0.04973035 eigenvalues EBANDS = -5431.83591995 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.72871576 eV energy without entropy = -846.77844611 energy(sigma->0) = -846.74529254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.7984170E-01 (-0.7059872E-01) number of electron 560.0000355 magnetization augmentation part 41.7021786 magnetization Broyden mixing: rms(total) = 0.15712E+00 rms(broyden)= 0.15677E+00 rms(prec ) = 0.17292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 2.4561 1.1186 1.1186 0.7991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78044.72873361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.20989520 PAW double counting = 83029.18679455 -82632.82100747 entropy T*S EENTRO = 0.06214794 eigenvalues EBANDS = -5315.98826616 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.64887406 eV energy without entropy = -846.71102200 energy(sigma->0) = -846.66959004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.1819921E-01 (-0.1603946E-01) number of electron 560.0000355 magnetization augmentation part 41.6716522 magnetization Broyden mixing: rms(total) = 0.12121E+00 rms(broyden)= 0.12065E+00 rms(prec ) = 0.13722E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2467 2.4991 1.2749 1.0659 0.8154 0.5784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78068.88276977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.05555186 PAW double counting = 83251.83014884 -82855.47460491 entropy T*S EENTRO = 0.08161197 eigenvalues EBANDS = -5292.67090833 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.63067485 eV energy without entropy = -846.71228682 energy(sigma->0) = -846.65787884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) : 0.3261348E-01 (-0.6102132E-02) number of electron 560.0000355 magnetization augmentation part 41.6636296 magnetization Broyden mixing: rms(total) = 0.81773E-01 rms(broyden)= 0.81367E-01 rms(prec ) = 0.10193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2678 2.4727 1.7824 0.9818 0.9818 0.9296 0.4585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78084.12502195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.31833286 PAW double counting = 83150.65377129 -82754.25727175 entropy T*S EENTRO = 0.12396067 eigenvalues EBANDS = -5277.74212798 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59806136 eV energy without entropy = -846.72202204 energy(sigma->0) = -846.63938159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4137 total energy-change (2. order) : 0.9825399E-03 (-0.1820475E-01) number of electron 560.0000353 magnetization augmentation part 41.6688458 magnetization Broyden mixing: rms(total) = 0.13061E+00 rms(broyden)= 0.12985E+00 rms(prec ) = 0.15583E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1252 2.5415 1.4758 1.0677 1.0677 1.0488 0.4465 0.2283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78093.37049734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42337336 PAW double counting = 82865.00201595 -82468.54300097 entropy T*S EENTRO = 0.13373126 eigenvalues EBANDS = -5268.67299656 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.59707882 eV energy without entropy = -846.73081009 energy(sigma->0) = -846.64165591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.1991696E-01 (-0.9121592E-02) number of electron 560.0000354 magnetization augmentation part 41.6694422 magnetization Broyden mixing: rms(total) = 0.44062E-01 rms(broyden)= 0.42916E-01 rms(prec ) = 0.57841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0999 2.5549 1.5227 1.1144 1.1144 1.0559 0.7497 0.4471 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78102.28304408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50958589 PAW double counting = 82885.95235847 -82489.47596321 entropy T*S EENTRO = 0.13626925 eigenvalues EBANDS = -5259.84666368 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57716187 eV energy without entropy = -846.71343112 energy(sigma->0) = -846.62258495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.3305042E-02 (-0.1833460E-02) number of electron 560.0000354 magnetization augmentation part 41.6672974 magnetization Broyden mixing: rms(total) = 0.29595E-01 rms(broyden)= 0.29551E-01 rms(prec ) = 0.40512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1387 2.5578 2.2148 1.0580 1.0580 0.9928 0.8507 0.8507 0.4306 0.2352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78112.27286272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60373232 PAW double counting = 82780.72535911 -82384.22552813 entropy T*S EENTRO = 0.14048782 eigenvalues EBANDS = -5249.97534071 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57385683 eV energy without entropy = -846.71434464 energy(sigma->0) = -846.62068610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3489 total energy-change (2. order) : 0.1680688E-02 (-0.1453045E-02) number of electron 560.0000353 magnetization augmentation part 41.6662915 magnetization Broyden mixing: rms(total) = 0.35254E-01 rms(broyden)= 0.34997E-01 rms(prec ) = 0.48683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1558 2.5290 2.5290 1.0535 1.0535 1.0861 1.0861 0.9248 0.6350 0.4219 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78128.43130786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71140992 PAW double counting = 82559.16896856 -82162.61771406 entropy T*S EENTRO = 0.14442370 eigenvalues EBANDS = -5233.97825188 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57217614 eV energy without entropy = -846.71659984 energy(sigma->0) = -846.62031737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.6539868E-03 (-0.1092440E-02) number of electron 560.0000354 magnetization augmentation part 41.6651258 magnetization Broyden mixing: rms(total) = 0.30620E-01 rms(broyden)= 0.30562E-01 rms(prec ) = 0.37461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1210 2.6169 2.6169 1.1561 1.1561 1.0565 1.0565 0.6990 0.6990 0.6005 0.4347 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78138.15356500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75180592 PAW double counting = 82492.41868602 -82095.84543560 entropy T*S EENTRO = 0.14502563 eigenvalues EBANDS = -5224.31833461 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57152215 eV energy without entropy = -846.71654778 energy(sigma->0) = -846.61986403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.4562323E-03 (-0.3458551E-03) number of electron 560.0000353 magnetization augmentation part 41.6643008 magnetization Broyden mixing: rms(total) = 0.26523E-01 rms(broyden)= 0.26497E-01 rms(prec ) = 0.35206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1292 2.7232 2.4671 1.3846 1.3846 1.0570 1.0570 0.8422 0.7368 0.7368 0.4948 0.4277 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78143.30028389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77578325 PAW double counting = 82472.00624728 -82075.42640993 entropy T*S EENTRO = 0.14672177 eigenvalues EBANDS = -5219.20433236 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57197838 eV energy without entropy = -846.71870016 energy(sigma->0) = -846.62088564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1213892E-02 (-0.3973227E-03) number of electron 560.0000354 magnetization augmentation part 41.6650581 magnetization Broyden mixing: rms(total) = 0.11419E-01 rms(broyden)= 0.11151E-01 rms(prec ) = 0.15875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1527 2.9774 2.5145 1.3382 1.3382 1.1670 1.1670 0.8566 0.8566 0.8222 0.8222 0.4435 0.4435 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78150.47499526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79135589 PAW double counting = 82506.11705659 -82109.53226822 entropy T*S EENTRO = 0.14713717 eigenvalues EBANDS = -5212.05177394 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57319228 eV energy without entropy = -846.72032945 energy(sigma->0) = -846.62223800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.3172298E-02 (-0.2723599E-03) number of electron 560.0000354 magnetization augmentation part 41.6654554 magnetization Broyden mixing: rms(total) = 0.81886E-02 rms(broyden)= 0.81237E-02 rms(prec ) = 0.11111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 3.2140 2.5333 1.7323 1.2239 1.2239 1.0835 0.9926 0.9926 0.7967 0.7967 0.6403 0.2387 0.4272 0.4272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78158.76694237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81836403 PAW double counting = 82509.00892782 -82112.41922493 entropy T*S EENTRO = 0.14918072 eigenvalues EBANDS = -5203.79696534 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57636457 eV energy without entropy = -846.72554529 energy(sigma->0) = -846.62609148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2443676E-02 (-0.1102395E-03) number of electron 560.0000354 magnetization augmentation part 41.6649242 magnetization Broyden mixing: rms(total) = 0.64266E-02 rms(broyden)= 0.64067E-02 rms(prec ) = 0.81514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1910 3.7114 2.5740 1.5673 1.5673 1.1740 1.1740 1.0432 1.0432 0.8330 0.8330 0.6208 0.6208 0.2387 0.4324 0.4324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78163.37416986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82942147 PAW double counting = 82522.38375397 -82125.79585613 entropy T*S EENTRO = 0.14934719 eigenvalues EBANDS = -5199.20160038 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57880825 eV energy without entropy = -846.72815544 energy(sigma->0) = -846.62859065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2052949E-02 (-0.5296508E-04) number of electron 560.0000354 magnetization augmentation part 41.6647446 magnetization Broyden mixing: rms(total) = 0.40719E-02 rms(broyden)= 0.40526E-02 rms(prec ) = 0.56287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2364 4.4739 2.6083 1.8777 1.3583 1.3583 1.1144 1.1144 1.1091 0.8052 0.8052 0.7197 0.7197 0.6217 0.2387 0.4292 0.4292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78167.22206430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83972256 PAW double counting = 82525.11107950 -82128.52337134 entropy T*S EENTRO = 0.14958611 eigenvalues EBANDS = -5195.36610922 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58086120 eV energy without entropy = -846.73044731 energy(sigma->0) = -846.63072323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1446653E-02 (-0.2211054E-04) number of electron 560.0000354 magnetization augmentation part 41.6645517 magnetization Broyden mixing: rms(total) = 0.29962E-02 rms(broyden)= 0.29851E-02 rms(prec ) = 0.36936E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2999 5.3205 2.6697 2.2890 1.4262 1.4262 0.9666 0.9666 1.0454 1.0454 1.0378 0.7990 0.7990 0.6794 0.2387 0.5325 0.4280 0.4280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78169.74613487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84432774 PAW double counting = 82534.84918312 -82138.26342004 entropy T*S EENTRO = 0.14975587 eigenvalues EBANDS = -5192.84631516 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58230785 eV energy without entropy = -846.73206373 energy(sigma->0) = -846.63222648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.9892084E-03 (-0.8999809E-05) number of electron 560.0000354 magnetization augmentation part 41.6642221 magnetization Broyden mixing: rms(total) = 0.16016E-02 rms(broyden)= 0.15963E-02 rms(prec ) = 0.20293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 5.9131 2.6859 2.4181 1.3080 1.3080 1.3171 1.0785 1.0785 1.0035 1.0035 0.8088 0.8088 0.7465 0.7465 0.2387 0.5309 0.4283 0.4283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78171.34044742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84726993 PAW double counting = 82547.12717299 -82150.54451841 entropy T*S EENTRO = 0.14975654 eigenvalues EBANDS = -5191.25282618 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58329706 eV energy without entropy = -846.73305360 energy(sigma->0) = -846.63321591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.4768401E-03 (-0.6015259E-05) number of electron 560.0000354 magnetization augmentation part 41.6643495 magnetization Broyden mixing: rms(total) = 0.18143E-02 rms(broyden)= 0.18055E-02 rms(prec ) = 0.22931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3722 6.5053 2.8510 2.4941 1.7686 1.3836 1.3836 1.0124 1.0124 0.9741 0.9741 0.9134 0.9134 0.7933 0.7933 0.6789 0.2387 0.5239 0.4289 0.4289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78171.98741239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84634710 PAW double counting = 82550.56987807 -82153.98779247 entropy T*S EENTRO = 0.14976039 eigenvalues EBANDS = -5190.60485008 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58377390 eV energy without entropy = -846.73353429 energy(sigma->0) = -846.63369403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3057795E-03 (-0.3848180E-05) number of electron 560.0000354 magnetization augmentation part 41.6643222 magnetization Broyden mixing: rms(total) = 0.10922E-02 rms(broyden)= 0.10749E-02 rms(prec ) = 0.13671E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 7.1209 2.9325 2.4905 2.2158 1.2200 1.2200 1.0407 1.0407 1.1828 1.1828 1.0265 0.8234 0.8234 0.7959 0.7959 0.2387 0.6083 0.5342 0.4291 0.4291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78172.25173206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84486115 PAW double counting = 82550.90374405 -82154.32198921 entropy T*S EENTRO = 0.14955672 eigenvalues EBANDS = -5190.33881582 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58407968 eV energy without entropy = -846.73363640 energy(sigma->0) = -846.63393192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1209358E-03 (-0.1366442E-05) number of electron 560.0000354 magnetization augmentation part 41.6643964 magnetization Broyden mixing: rms(total) = 0.67280E-03 rms(broyden)= 0.67239E-03 rms(prec ) = 0.81857E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4177 7.3453 3.1332 2.5565 2.0375 1.4520 1.4520 1.1901 1.1901 0.9450 0.9450 1.0420 0.8216 0.8216 0.8943 0.8943 0.2387 0.7464 0.6777 0.4291 0.4291 0.5300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78172.38720802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84472014 PAW double counting = 82549.64183417 -82153.05982846 entropy T*S EENTRO = 0.14954016 eigenvalues EBANDS = -5190.20355409 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58420062 eV energy without entropy = -846.73374077 energy(sigma->0) = -846.63404734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.5910794E-04 (-0.4685504E-06) number of electron 560.0000354 magnetization augmentation part 41.6643906 magnetization Broyden mixing: rms(total) = 0.30627E-03 rms(broyden)= 0.30475E-03 rms(prec ) = 0.38436E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 7.5640 3.4799 2.5837 2.2138 2.2138 1.2868 1.2868 0.9805 0.9805 1.0843 1.0843 0.9855 0.9855 0.8127 0.8127 0.7627 0.7627 0.2387 0.6370 0.4291 0.4291 0.5303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78172.40004657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84487583 PAW double counting = 82549.49144806 -82152.90948752 entropy T*S EENTRO = 0.14950375 eigenvalues EBANDS = -5190.19084876 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58425972 eV energy without entropy = -846.73376348 energy(sigma->0) = -846.63409431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.4203997E-04 (-0.2845971E-06) number of electron 560.0000354 magnetization augmentation part 41.6643688 magnetization Broyden mixing: rms(total) = 0.31776E-03 rms(broyden)= 0.31732E-03 rms(prec ) = 0.42912E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 7.8266 3.8741 2.5536 2.5536 1.9127 1.3219 1.3219 0.9794 0.9794 1.0203 1.0203 0.8290 0.8290 1.0369 0.9623 0.9623 0.7998 0.7998 0.2387 0.6345 0.5301 0.4291 0.4291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78172.44159079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84510114 PAW double counting = 82548.96568136 -82152.38357946 entropy T*S EENTRO = 0.14947888 eigenvalues EBANDS = -5190.14968838 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58430176 eV energy without entropy = -846.73378065 energy(sigma->0) = -846.63412806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1095056E-04 (-0.2143015E-06) number of electron 560.0000354 magnetization augmentation part 41.6643497 magnetization Broyden mixing: rms(total) = 0.21240E-03 rms(broyden)= 0.20956E-03 rms(prec ) = 0.23902E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 7.8047 3.8782 2.6119 2.6119 1.9829 1.3385 1.3385 1.1689 1.1689 0.9538 0.9538 1.0666 0.9944 0.8245 0.8245 0.8082 0.8082 0.2387 0.6981 0.6981 0.6700 0.4291 0.4291 0.5292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78172.45305573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84523731 PAW double counting = 82548.33855448 -82151.75634795 entropy T*S EENTRO = 0.14946947 eigenvalues EBANDS = -5190.13846579 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58431271 eV energy without entropy = -846.73378219 energy(sigma->0) = -846.63413587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3317349E-05 (-0.7399966E-07) number of electron 560.0000354 magnetization augmentation part 41.6643497 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46160.71312450 -Hartree energ DENC = -78172.44291314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84512516 PAW double counting = 82548.19983859 -82151.61753787 entropy T*S EENTRO = 0.14945154 eigenvalues EBANDS = -5190.14857580 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58431603 eV energy without entropy = -846.73376757 energy(sigma->0) = -846.63413321 -------------------------------------------------------------------------------------------------------- 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 -90.0970 2 -90.1106 3 -90.1446 4 -89.9210 5 -89.9696 6 -90.1057 7 -90.2700 8 -90.0453 9 -90.0648 10 -89.6157 11 -89.9205 12 -90.2312 13 -90.1034 14 -90.0052 15 -90.2168 16 -90.0717 17 -90.9519 18 -89.9249 19 -90.1775 20 -90.0749 21 -90.2408 22 -90.0115 23 -89.9984 24 -90.5219 25 -89.9257 26 -90.3365 27 -90.0859 28 -91.0697 29 -90.6223 30 -90.3884 31 -90.1141 32 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-801.94392 -794.13869 -777.92581 -8.95617 -1.10240 -2.17555 augment 337.18662 330.60621 328.82190 -0.46625 0.30501 2.71225 Kinetic 10564.24308 10458.64477 10428.10756 -9.40519 3.63162 41.05783 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.0332758 -24.9404855 -41.3404658 6.8929552 0.6451326 0.9858428 in kB -10.8275911 -17.9631761 -29.7751247 4.9645933 0.4646513 0.7100450 external PRESSURE = -19.5219640 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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-.606E+01 -.553E+01 -.127E+01 -.387E-04 -.205E-03 0.161E-03 -.548E+01 -.339E+01 -.196E+03 0.747E+01 0.249E+01 0.204E+03 -.201E+01 0.905E+00 -.789E+01 -.185E-04 -.101E-03 0.791E-04 0.351E+02 -.777E+02 -.202E+03 -.371E+02 0.829E+02 0.208E+03 0.209E+01 -.527E+01 -.612E+01 -.107E-03 0.406E-03 0.635E-03 ----------------------------------------------------------------------------------------------- -.927E+02 -.846E+02 0.495E+02 0.362E-12 -.199E-12 -.341E-12 0.927E+02 0.846E+02 -.494E+02 0.140E-02 -.639E-02 -.297E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.18677 1.28161 9.04997 -0.031134 0.038411 0.018591 3.58065 1.22216 7.20237 -0.057421 -0.052371 0.027288 2.96440 0.87545 14.27876 -0.015104 0.014166 0.054962 0.91763 3.88766 3.51309 -0.025298 -0.007330 0.093180 0.84938 3.73618 10.84339 -0.167519 0.291458 -0.587077 3.36384 3.62790 5.36278 0.018710 0.007759 0.074811 3.32069 3.42504 12.59092 0.031614 0.029318 -0.077459 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0.94317 1.12583 2.52410 -0.000742 -0.005364 0.006094 1.88421 2.93589 1.71068 0.006969 -0.012185 0.020439 0.87289 5.99837 2.57787 -0.000394 -0.008145 0.011606 1.98471 7.71363 1.67129 0.001222 -0.009592 0.035233 5.71013 0.85173 2.54231 0.001272 -0.014548 -0.011645 6.65283 2.60701 1.68821 0.002138 -0.006480 0.025946 5.71277 5.72099 2.54868 0.005652 -0.006682 0.009015 6.70632 7.45709 1.67235 0.008039 -0.011908 0.031678 5.97846 2.26855 13.19994 -0.023659 0.021231 0.019542 0.79254 0.17847 14.48645 -0.010568 -0.001798 -0.001780 7.50698 8.38729 16.29833 0.025528 0.011656 0.029785 1.42181 2.61182 15.75920 0.009186 -0.001278 0.000467 1.03279 6.02393 15.33722 -0.027353 0.004250 -0.008006 8.07969 4.90230 17.96005 0.056159 -0.030947 0.004020 5.37349 5.43583 18.86824 -0.014775 0.006982 -0.135811 3.62170 6.65210 16.47652 0.057744 -0.144999 -0.161183 ----------------------------------------------------------------------------------- total drift: -0.026510 -0.029252 0.026534 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.5843160312 eV energy without entropy= -846.7337675681 energy(sigma->0) = -846.63413321 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.985 0.502 2.117 4 0.627 0.982 0.504 2.113 5 0.623 0.995 0.529 2.147 6 0.619 0.975 0.509 2.103 7 0.607 0.931 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 0.994 0.509 2.134 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.121 13 0.619 0.974 0.508 2.102 14 0.629 1.003 0.531 2.163 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.474 2.043 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.132 20 0.617 0.981 0.520 2.118 21 0.637 1.034 0.559 2.229 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.933 0.457 2.007 25 0.629 0.983 0.501 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.519 2.116 28 0.598 0.887 0.428 1.913 29 0.622 0.951 0.469 2.043 30 0.625 0.972 0.492 2.090 31 0.622 0.953 0.472 2.046 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.234 2.988 0.006 4.228 35 1.236 2.976 0.006 4.218 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.232 2.996 0.005 4.234 39 1.237 2.997 0.006 4.240 40 1.235 2.990 0.006 4.230 41 1.234 2.976 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.238 3.003 0.006 4.247 44 1.235 2.992 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.006 0.005 4.241 47 1.237 2.960 0.006 4.203 48 1.239 2.973 0.009 4.220 49 1.232 2.998 0.005 4.236 50 1.234 2.989 0.006 4.229 51 1.239 2.990 0.006 4.236 52 1.238 2.972 0.010 4.219 53 1.233 3.002 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.990 0.006 4.231 57 1.232 3.008 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.234 2.996 0.005 4.235 60 1.235 2.990 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.950 0.006 4.198 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 2.988 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.997 0.007 4.246 71 1.230 3.005 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.238 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.241 2.951 0.007 4.199 77 1.231 3.006 0.005 4.241 78 1.243 2.972 0.007 4.222 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.228 2.961 0.004 4.194 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.234 2.948 0.005 4.187 87 1.229 3.008 0.004 4.242 88 1.238 2.957 0.006 4.200 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.240 2.968 0.006 4.214 93 1.230 3.008 0.005 4.243 94 1.241 2.976 0.010 4.227 95 1.229 3.001 0.005 4.234 96 1.247 2.976 0.011 4.234 97 1.244 2.953 0.011 4.208 98 1.247 2.956 0.011 4.214 99 1.245 2.958 0.010 4.213 100 1.245 2.956 0.011 4.211 101 1.248 2.946 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 0.147 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 0.153 0.006 0.000 0.159 116 0.154 0.006 0.000 0.160 117 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 108.15 239.31 16.12 363.57 total amount of memory used by VASP MPI-rank0 426153. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12087. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1087.282 User time (sec): 879.501 System time (sec): 207.781 Elapsed time (sec): 1088.003 Maximum memory used (kb): 950932. Average memory used (kb): N/A Minor page faults: 317323 Major page faults: 0 Voluntary context switches: 24461