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 08:35:28 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 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.088 0.609- 55 1.62 45 1.63 78 1.64 35 1.64 4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.347 0.537- 39 1.64 43 1.64 35 1.65 41 1.68 8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.336 0.590 0.620- 39 1.62 99 1.63 51 1.65 94 1.67 11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.345 0.838 0.539- 55 1.62 51 1.62 57 1.63 59 1.64 15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.837 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.820 0.658 0.651- 92 1.62 97 1.64 82 1.65 62 1.68 25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.67 27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.840 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.541 0.215 0.649- 95 1.60 78 1.62 96 1.65 76 1.66 31 0.575 0.508 0.698- 95 1.63 92 1.63 94 1.66 100 1.68 32 0.070 0.016 0.103- 102 1.00 11 1.61 33 0.080 0.030 0.438- 12 1.62 1 1.63 34 0.300 0.242 0.268- 2 1.63 6 1.63 35 0.302 0.187 0.552- 3 1.64 7 1.65 36 0.153 0.270 0.108- 103 0.97 4 1.67 37 0.154 0.277 0.415- 1 1.62 5 1.62 38 0.416 0.490 0.268- 9 1.62 6 1.63 39 0.359 0.436 0.596- 10 1.62 7 1.64 40 0.463 0.310 0.184- 6 1.63 18 1.63 41 0.447 0.376 0.481- 19 1.62 7 1.68 42 0.221 0.436 0.194- 6 1.63 4 1.63 43 0.197 0.407 0.514- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.895 0.231 0.658- 17 1.65 29 1.67 48 0.049 0.521 0.110- 104 1.00 4 1.61 49 0.069 0.528 0.431- 5 1.63 8 1.63 50 0.307 0.743 0.268- 9 1.63 13 1.63 51 0.383 0.688 0.566- 14 1.62 10 1.65 52 0.164 0.763 0.107- 105 0.97 11 1.67 53 0.142 0.779 0.412- 12 1.62 8 1.62 54 0.420 0.993 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.591- 3 1.62 14 1.62 56 0.475 0.810 0.186- 13 1.63 25 1.63 57 0.438 0.871 0.484- 26 1.62 14 1.63 58 0.232 0.936 0.192- 13 1.62 11 1.63 59 0.186 0.863 0.520- 12 1.64 14 1.64 60 0.275 0.578 0.358- 8 1.63 9 1.63 61 0.027 0.643 0.327- 23 1.62 8 1.62 62 0.924 0.538 0.679- 29 1.67 24 1.68 63 0.556 0.989 0.104- 106 1.00 25 1.61 64 0.574 0.081 0.441- 26 1.62 15 1.63 65 0.816 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.201 0.556- 21 1.64 17 1.64 67 0.649 0.238 0.108- 107 0.97 18 1.67 68 0.657 0.326 0.410- 15 1.63 19 1.63 69 0.877 0.446 0.283- 23 1.62 20 1.62 70 0.921 0.429 0.586- 21 1.61 29 1.63 71 0.973 0.330 0.186- 20 1.62 4 1.62 72 0.945 0.327 0.487- 21 1.57 5 1.63 73 0.714 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.436 0.514- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.667 0.101 0.651- 17 1.65 30 1.66 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.393 0.147 0.662- 30 1.62 3 1.64 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.586 0.580 0.438- 19 1.62 22 1.62 81 0.824 0.697 0.251- 23 1.62 27 1.63 82 0.837 0.719 0.585- 28 1.64 24 1.65 83 0.653 0.737 0.107- 109 0.97 25 1.66 84 0.647 0.832 0.411- 26 1.62 22 1.62 85 0.888 0.945 0.282- 16 1.62 27 1.63 86 0.886 0.979 0.594- 17 1.66 28 1.72 87 0.983 0.835 0.183- 27 1.62 11 1.62 88 0.935 0.829 0.486- 12 1.63 28 1.68 89 0.725 0.910 0.192- 27 1.62 25 1.63 90 0.692 0.907 0.519- 28 1.64 26 1.67 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.673 0.581 0.650- 24 1.62 31 1.63 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.431 0.586 0.679- 31 1.66 10 1.67 95 0.555 0.343 0.692- 30 1.60 31 1.63 96 0.542 0.269 0.583- 110 0.98 30 1.65 97 0.829 0.779 0.699- 112 0.97 24 1.64 98 0.122 0.366 0.673- 113 0.98 29 1.62 99 0.181 0.646 0.631- 114 0.97 10 1.63 100 0.654 0.512 0.762- 115 0.98 31 1.68 101 0.414 0.647 0.785- 117 0.96 116 0.96 102 0.101 0.113 0.107- 32 1.00 103 0.198 0.299 0.073- 36 0.97 104 0.094 0.613 0.110- 48 1.00 105 0.208 0.789 0.071- 52 0.97 106 0.591 0.085 0.108- 63 1.00 107 0.687 0.265 0.072- 67 0.97 108 0.591 0.585 0.108- 79 1.00 109 0.693 0.763 0.071- 83 0.97 110 0.615 0.227 0.560- 96 0.98 111 0.081 0.014 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.121 0.613 0.661- 99 0.97 115 0.753 0.532 0.763- 100 0.98 116 0.501 0.613 0.798- 101 0.96 117 0.412 0.649 0.744- 101 0.96 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.126375450 0.128919810 0.385945400 0.372044600 0.122818360 0.307081140 0.302427820 0.087803910 0.608727480 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343865000 0.347045760 0.536665680 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.336165820 0.589775330 0.619647970 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.344921000 0.837660360 0.539486650 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.812658100 0.122496140 0.616958020 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.836856000 0.353125740 0.535959780 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.820069670 0.657651380 0.650683950 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840080240 0.856281610 0.544664670 0.965396600 0.387165700 0.650751330 0.540747280 0.215489520 0.649259370 0.574678030 0.508098140 0.698228920 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.302270050 0.186887940 0.552263580 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.358665480 0.436072090 0.595535430 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196783740 0.406833100 0.513682030 0.265553040 0.071117070 0.356231120 0.150589980 0.071840000 0.636838930 0.012226590 0.145558030 0.336063180 0.895426020 0.231485570 0.658449450 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.383010240 0.688328360 0.565970420 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.374934130 0.944057250 0.591346170 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.185975700 0.862701390 0.519505480 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.923618770 0.538256180 0.679112870 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784449500 0.200667690 0.556041660 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.920872610 0.429223720 0.585906010 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704505430 0.436067640 0.514442370 0.757023620 0.098367930 0.359767150 0.667114450 0.101063330 0.651426860 0.506479600 0.186823210 0.337860890 0.392696390 0.147383180 0.662130150 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.837041670 0.719071450 0.585276170 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.885841460 0.979086500 0.593788360 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691939680 0.906846180 0.519255080 0.774439330 0.622893030 0.359716800 0.673176850 0.580598260 0.650460720 0.518404930 0.682313640 0.334156250 0.430770560 0.585669860 0.679043260 0.555288090 0.342663680 0.692255280 0.541661640 0.268958040 0.582578040 0.829079420 0.778725640 0.698892760 0.121718870 0.365750520 0.672861720 0.180888750 0.645967350 0.631019650 0.654155550 0.511677370 0.761663150 0.414334920 0.646834710 0.784704240 0.101375550 0.112933270 0.107391510 0.197948590 0.298688750 0.072670920 0.094163750 0.612972430 0.109686470 0.208262540 0.788998900 0.070989570 0.590580280 0.084804050 0.108168820 0.687323740 0.264937060 0.071711790 0.590850590 0.584506350 0.108440830 0.692812450 0.762671120 0.071035100 0.615016400 0.227102160 0.559846850 0.080554840 0.014490240 0.619012150 0.768864220 0.857652280 0.695034470 0.148797290 0.268905460 0.674576420 0.121044280 0.613101070 0.661303270 0.752866330 0.531749610 0.762740870 0.501297360 0.613204410 0.798415680 0.411634610 0.648800720 0.743898780 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) 0.12637545 0.12891981 0.38594540 0.37204460 0.12281836 0.30708114 0.30242782 0.08780391 0.60872748 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34386500 0.34704576 0.53666568 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33616582 0.58977533 0.61964797 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34492100 0.83766036 0.53948665 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81265810 0.12249614 0.61695802 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83685600 0.35312574 0.53595978 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82006967 0.65765138 0.65068395 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84008024 0.85628161 0.54466467 0.96539660 0.38716570 0.65075133 0.54074728 0.21548952 0.64925937 0.57467803 0.50809814 0.69822892 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.30227005 0.18688794 0.55226358 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35866548 0.43607209 0.59553543 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19678374 0.40683310 0.51368203 0.26555304 0.07111707 0.35623112 0.15058998 0.07184000 0.63683893 0.01222659 0.14555803 0.33606318 0.89542602 0.23148557 0.65844945 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38301024 0.68832836 0.56597042 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37493413 0.94405725 0.59134617 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18597570 0.86270139 0.51950548 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92361877 0.53825618 0.67911287 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78444950 0.20066769 0.55604166 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92087261 0.42922372 0.58590601 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70450543 0.43606764 0.51444237 0.75702362 0.09836793 0.35976715 0.66711445 0.10106333 0.65142686 0.50647960 0.18682321 0.33786089 0.39269639 0.14738318 0.66213015 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.83704167 0.71907145 0.58527617 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88584146 0.97908650 0.59378836 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69193968 0.90684618 0.51925508 0.77443933 0.62289303 0.35971680 0.67317685 0.58059826 0.65046072 0.51840493 0.68231364 0.33415625 0.43077056 0.58566986 0.67904326 0.55528809 0.34266368 0.69225528 0.54166164 0.26895804 0.58257804 0.82907942 0.77872564 0.69889276 0.12171887 0.36575052 0.67286172 0.18088875 0.64596735 0.63101965 0.65415555 0.51167737 0.76166315 0.41433492 0.64683471 0.78470424 0.10137555 0.11293327 0.10739151 0.19794859 0.29868875 0.07267092 0.09416375 0.61297243 0.10968647 0.20826254 0.78899890 0.07098957 0.59058028 0.08480405 0.10816882 0.68732374 0.26493706 0.07171179 0.59085059 0.58450635 0.10844083 0.69281245 0.76267112 0.07103510 0.61501640 0.22710216 0.55984685 0.08055484 0.01449024 0.61901215 0.76886422 0.85765228 0.69503447 0.14879729 0.26890546 0.67457642 0.12104428 0.61310107 0.66130327 0.75286633 0.53174961 0.76274087 0.50129736 0.61320441 0.79841568 0.41163461 0.64880072 0.74389878 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.94695345 0.85558940 14.26107261 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.35073060 3.38172494 12.57283182 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.27570732 5.74695954 14.51691435 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36102060 8.16243060 12.63892060 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.91880058 1.19364159 14.45389507 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15459266 3.44097021 12.55629422 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.99102129 6.40836550 15.24401536 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.18601068 8.34388202 12.76022960 9.40713340 3.77266647 15.24559392 5.26921454 2.09979884 15.21064076 5.59984662 4.95107087 16.35788370 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.94541609 1.82109589 12.93825443 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.49495121 4.24922599 13.95201348 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91752373 3.96431191 12.03437822 2.58763380 0.69298749 8.34566869 1.46739695 0.70003195 14.91965866 0.11913981 1.41836402 7.87318064 8.72531768 2.25566947 15.42594301 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.73217434 6.70729180 13.25937389 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65347814 9.19919594 13.85386884 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81220673 8.40643841 12.17080814 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.00003685 5.24494046 15.91003900 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64392695 1.95537019 13.02676608 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.97327739 4.18249328 13.72641851 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86492635 4.24918263 12.05219122 7.37668040 0.95852859 8.42850966 6.50057668 0.98479343 15.26142002 4.93529930 1.82046514 7.91529682 3.82655929 1.43614887 15.51217327 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.15640189 7.00686231 13.71166282 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.63192266 9.54053216 13.91108369 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74248166 8.83659937 12.16494185 7.54638465 6.06966901 8.42733008 6.55965064 5.65753524 15.23878560 5.05150353 6.64868245 7.82850569 4.19756618 5.70695453 15.90840820 5.41090484 3.33902455 16.21793518 5.27812435 2.62081321 13.64845190 8.07881517 7.58815183 16.37343594 1.18606762 3.56399011 15.76358906 1.76263786 6.29451257 14.78332643 6.37430101 4.98594803 17.84400055 4.03741205 6.30296440 18.38379983 0.98783580 1.10045792 2.51593393 1.92887440 2.91051876 1.70251106 0.91756171 5.97299951 2.56969952 2.02937683 7.68825776 1.66312093 5.75480323 0.82635780 2.53414450 6.69750247 2.58163149 1.68004087 5.75743722 5.69561692 2.54051706 6.75098621 7.43171145 1.66418759 5.99291661 2.21295612 13.11591285 0.78495214 0.14119754 14.50201857 7.49205900 8.35723827 16.28304515 1.44992841 2.62030085 15.80376050 1.17949420 5.97425302 15.49280139 7.33617044 5.18153836 17.86924903 4.88480189 5.97526000 18.70502706 4.01109936 6.32212183 17.42782257 -------------------------------------------------------------------------------------------------------- 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 426158. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12092. 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 1354 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) : 0.4239132E+04 (-0.2386899E+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 = 46054.87548367 -Hartree energ DENC = -76155.34840720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36026886 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02360741 eigenvalues EBANDS = -1933.83893116 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4239.13193799 eV energy without entropy = 4239.10833058 energy(sigma->0) = 4239.12406885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3348 total energy-change (2. order) :-0.4665661E+04 (-0.4569640E+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 = 46054.87548367 -Hartree energ DENC = -76155.34840720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36026886 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01421511 eigenvalues EBANDS = -6599.49027273 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.52879589 eV energy without entropy = -426.54301099 energy(sigma->0) = -426.53353426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5160862E+03 (-0.5138317E+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 = 46054.87548367 -Hartree energ DENC = -76155.34840720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36026886 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.04176256 eigenvalues EBANDS = -7115.60405796 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.61503367 eV energy without entropy = -942.65679623 energy(sigma->0) = -942.62895452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1239757E+02 (-0.1235050E+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 = 46054.87548367 -Hartree energ DENC = -76155.34840720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36026886 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.04017949 eigenvalues EBANDS = -7128.00004737 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.01260614 eV energy without entropy = -955.05278563 energy(sigma->0) = -955.02599931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4091792E+00 (-0.4086274E+00) number of electron 559.9999951 magnetization augmentation part 51.9235626 magnetization Broyden mixing: rms(total) = 0.81327E+01 rms(broyden)= 0.81271E+01 rms(prec ) = 0.84445E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -76155.34840720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.36026886 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03925406 eigenvalues EBANDS = -7128.40830109 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.42178530 eV energy without entropy = -955.46103936 energy(sigma->0) = -955.43486998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1083282E+03 (-0.4708136E+02) number of electron 559.9999965 magnetization augmentation part 42.2833551 magnetization Broyden mixing: rms(total) = 0.37665E+01 rms(broyden)= 0.37642E+01 rms(prec ) = 0.37993E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1352 1.1352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77463.40172401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.33997098 PAW double counting = 45933.68509953 -45537.10523946 entropy T*S EENTRO = 0.01648244 eigenvalues EBANDS = -5772.22078394 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.09353980 eV energy without entropy = -847.11002224 energy(sigma->0) = -847.09903395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.5128968E+00 (-0.1456734E+01) number of electron 559.9999966 magnetization augmentation part 41.5924552 magnetization Broyden mixing: rms(total) = 0.14623E+01 rms(broyden)= 0.14620E+01 rms(prec ) = 0.14902E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 1.2784 1.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77671.79961184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.54223186 PAW double counting = 65635.04124409 -65238.17323202 entropy T*S EENTRO = 0.01159594 eigenvalues EBANDS = -5574.79552567 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.58064299 eV energy without entropy = -846.59223893 energy(sigma->0) = -846.58450830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3304810E+00 (-0.1031660E+00) number of electron 559.9999966 magnetization augmentation part 41.8094015 magnetization Broyden mixing: rms(total) = 0.59476E+00 rms(broyden)= 0.59475E+00 rms(prec ) = 0.61204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5586 1.0878 1.0878 2.5003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77767.33886000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.48262103 PAW double counting = 75681.28893100 -75284.47166105 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5482.81544355 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25016200 eV energy without entropy = -846.26175790 energy(sigma->0) = -846.25402730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4780378E-01 (-0.4138144E-01) number of electron 559.9999965 magnetization augmentation part 41.7304189 magnetization Broyden mixing: rms(total) = 0.86417E-01 rms(broyden)= 0.86371E-01 rms(prec ) = 0.96985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4844 2.5172 1.3568 1.0317 1.0317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77890.86655799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.40237256 PAW double counting = 83524.41999369 -83128.19067710 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5364.57173995 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20235822 eV energy without entropy = -846.21395413 energy(sigma->0) = -846.20622352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.4648969E-02 (-0.6786775E-02) number of electron 559.9999966 magnetization augmentation part 41.6915764 magnetization Broyden mixing: rms(total) = 0.60970E-01 rms(broyden)= 0.60944E-01 rms(prec ) = 0.69287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 2.5498 1.6397 1.0217 1.0217 0.6764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77912.34485691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90181687 PAW double counting = 83105.78147715 -82709.51524063 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5343.63445423 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20700718 eV energy without entropy = -846.21860309 energy(sigma->0) = -846.21087249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.9162617E-03 (-0.6670710E-03) number of electron 559.9999966 magnetization augmentation part 41.7035148 magnetization Broyden mixing: rms(total) = 0.33233E-01 rms(broyden)= 0.33229E-01 rms(prec ) = 0.42339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 2.5155 2.2236 1.0211 1.0211 1.0054 1.0054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77923.85005934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02655192 PAW double counting = 82873.93752782 -82477.58981079 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5332.33455112 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20609092 eV energy without entropy = -846.21768683 energy(sigma->0) = -846.20995623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.7768581E-04 (-0.6293376E-03) number of electron 559.9999966 magnetization augmentation part 41.7042308 magnetization Broyden mixing: rms(total) = 0.11566E-01 rms(broyden)= 0.11555E-01 rms(prec ) = 0.21117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 2.9471 2.5195 1.1473 1.1473 0.8957 0.9339 0.9339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77940.65008195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.17227070 PAW double counting = 82556.76435696 -82160.35069318 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5315.74627171 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20616861 eV energy without entropy = -846.21776452 energy(sigma->0) = -846.21003391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.3065429E-02 (-0.4556861E-03) number of electron 559.9999965 magnetization augmentation part 41.7082395 magnetization Broyden mixing: rms(total) = 0.13178E-01 rms(broyden)= 0.13172E-01 rms(prec ) = 0.17441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5029 3.0756 2.5450 1.1694 1.1694 1.1498 1.1498 0.8821 0.8821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77954.06317788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.25433012 PAW double counting = 82449.96373242 -82053.50320348 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5302.46516579 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20923404 eV energy without entropy = -846.22082995 energy(sigma->0) = -846.21309934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4314937E-02 (-0.2992497E-03) number of electron 559.9999966 magnetization augmentation part 41.7074733 magnetization Broyden mixing: rms(total) = 0.90258E-02 rms(broyden)= 0.90170E-02 rms(prec ) = 0.11935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5926 3.4586 2.4899 2.0434 1.1882 1.1882 0.8851 1.0436 1.0180 1.0180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77961.80880425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.27962728 PAW double counting = 82506.40661485 -82109.94742292 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5294.74781450 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21354897 eV energy without entropy = -846.22514489 energy(sigma->0) = -846.21741428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.4510956E-02 (-0.1243099E-03) number of electron 559.9999965 magnetization augmentation part 41.7053818 magnetization Broyden mixing: rms(total) = 0.37206E-02 rms(broyden)= 0.37144E-02 rms(prec ) = 0.55549E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7141 4.7894 2.7677 2.4764 1.0887 1.0887 1.0896 1.0896 0.8943 0.9281 0.9281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77970.12440221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.31567049 PAW double counting = 82584.62226679 -82188.16881776 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5286.46702782 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21805993 eV energy without entropy = -846.22965584 energy(sigma->0) = -846.22192523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2319131E-02 (-0.3914123E-04) number of electron 559.9999965 magnetization augmentation part 41.7046364 magnetization Broyden mixing: rms(total) = 0.36534E-02 rms(broyden)= 0.36524E-02 rms(prec ) = 0.43353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7311 5.3913 2.8234 2.4588 1.0753 1.0753 1.3221 1.0222 1.0222 1.0996 0.8872 0.8653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77974.32378528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.31711818 PAW double counting = 82607.97439989 -82211.52458928 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5282.26777314 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22037906 eV energy without entropy = -846.23197497 energy(sigma->0) = -846.22424437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1037234E-02 (-0.2851870E-04) number of electron 559.9999965 magnetization augmentation part 41.7048647 magnetization Broyden mixing: rms(total) = 0.29120E-02 rms(broyden)= 0.29098E-02 rms(prec ) = 0.33588E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6875 5.5632 2.8055 2.4367 1.3679 1.1724 1.1724 1.0268 1.0268 0.8778 0.8778 0.9613 0.9613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77975.49262518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.31210842 PAW double counting = 82593.25043937 -82196.80100046 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5281.09458902 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22141630 eV energy without entropy = -846.23301221 energy(sigma->0) = -846.22528160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) :-0.6247883E-03 (-0.3700159E-05) number of electron 559.9999965 magnetization augmentation part 41.7051312 magnetization Broyden mixing: rms(total) = 0.14405E-02 rms(broyden)= 0.14402E-02 rms(prec ) = 0.18387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8508 6.7718 3.1507 2.4897 2.4897 0.9569 0.9569 1.1998 1.1998 1.0533 1.0533 0.9406 0.9406 0.8579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77976.05662407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.30965861 PAW double counting = 82582.92010452 -82186.47090144 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5280.52852928 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22204108 eV energy without entropy = -846.23363700 energy(sigma->0) = -846.22590639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2751 total energy-change (2. order) :-0.6179639E-03 (-0.4847595E-05) number of electron 559.9999965 magnetization augmentation part 41.7052469 magnetization Broyden mixing: rms(total) = 0.72637E-03 rms(broyden)= 0.72527E-03 rms(prec ) = 0.88544E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8399 7.1050 3.3684 2.5135 2.5135 1.1593 1.1593 1.0924 1.0924 1.0307 1.0307 0.8859 0.8859 0.9610 0.9610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77976.89792600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.30796097 PAW double counting = 82578.52436385 -82182.07628499 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5279.68502344 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22265905 eV energy without entropy = -846.23425496 energy(sigma->0) = -846.22652435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.9776351E-04 (-0.3625394E-05) number of electron 559.9999965 magnetization augmentation part 41.7051187 magnetization Broyden mixing: rms(total) = 0.81986E-03 rms(broyden)= 0.81880E-03 rms(prec ) = 0.90579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8149 7.4327 3.5626 2.7825 2.4690 1.2194 1.2194 0.9471 0.9471 1.2503 0.9406 0.9406 1.0246 1.0246 0.8320 0.6317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77977.02766977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.30918183 PAW double counting = 82579.91926878 -82183.47085982 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5279.55692842 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22275681 eV energy without entropy = -846.23435273 energy(sigma->0) = -846.22662212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.5015342E-04 (-0.3453930E-06) number of electron 559.9999965 magnetization augmentation part 41.7052267 magnetization Broyden mixing: rms(total) = 0.65170E-03 rms(broyden)= 0.65167E-03 rms(prec ) = 0.70446E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8142 7.4416 3.6937 2.8000 2.4231 1.7355 0.9637 0.9637 1.2084 1.2084 1.0492 1.0492 0.8535 0.8764 0.8764 0.9424 0.9424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77977.09805310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.30944190 PAW double counting = 82578.97473876 -82182.52533639 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5279.48784871 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22280696 eV energy without entropy = -846.23440288 energy(sigma->0) = -846.22667227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2544474E-04 (-0.3594740E-06) number of electron 559.9999965 magnetization augmentation part 41.7052630 magnetization Broyden mixing: rms(total) = 0.27351E-03 rms(broyden)= 0.27325E-03 rms(prec ) = 0.30983E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8518 7.4755 4.3086 2.8958 2.3702 2.3702 0.9715 0.9715 1.1737 1.1737 1.0313 1.0313 1.0493 1.0493 0.9844 0.9844 0.8200 0.8200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77977.13544033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.31002357 PAW double counting = 82581.11338141 -82184.66339770 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5279.45164994 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22283241 eV energy without entropy = -846.23442832 energy(sigma->0) = -846.22669771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1196330E-04 (-0.1373892E-06) number of electron 559.9999965 magnetization augmentation part 41.7052011 magnetization Broyden mixing: rms(total) = 0.12927E-03 rms(broyden)= 0.12913E-03 rms(prec ) = 0.15231E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8741 7.7627 4.6432 2.9001 2.4544 2.4544 1.1857 1.1857 0.9784 0.9784 1.3754 1.2050 1.2050 0.9629 0.9176 0.9176 0.8805 0.8636 0.8636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77977.18648394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.31096253 PAW double counting = 82581.66292901 -82185.21281574 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5279.40168680 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22284437 eV energy without entropy = -846.23444029 energy(sigma->0) = -846.22670968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2681278E-05 (-0.6172848E-07) number of electron 559.9999965 magnetization augmentation part 41.7052011 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46054.87548367 -Hartree energ DENC = -77977.22518128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.31127345 PAW double counting = 82581.70703316 -82185.25705604 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5279.36316692 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22284705 eV energy without entropy = -846.23444297 energy(sigma->0) = -846.22671236 -------------------------------------------------------------------------------------------------------- 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 -90.3135 2 -90.3040 3 -90.1808 4 -89.9622 5 -90.0870 6 -90.2277 7 -90.4065 8 -90.1947 9 -90.2489 10 -90.2954 11 -89.9359 12 -90.4465 13 -90.2157 14 -90.3459 15 -90.4540 16 -90.2858 17 -91.2126 18 -89.9755 19 -90.3901 20 -90.1992 21 -90.4708 22 -90.2450 23 -90.1798 24 -90.6649 25 -89.9558 26 -90.5763 27 -90.1938 28 -91.2208 29 -90.8338 30 -90.5534 31 -90.7519 32 -75.4515 33 -76.3220 34 -76.1572 35 -76.0039 36 -76.4639 37 -76.1274 38 -76.1504 39 -75.8934 40 -76.0682 41 -76.2428 42 -76.0774 43 -75.7510 44 -76.1988 45 -76.3103 46 -76.2019 47 -76.7629 48 -75.4791 49 -76.0012 50 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-0.127633 1.08982 8.71998 3.43246 -0.001259 -0.010433 -0.039229 0.84398 8.52481 10.85858 0.421715 -0.196106 -0.022991 3.48793 8.48349 5.35145 -0.013012 -0.030834 -0.087309 3.36102 8.16243 12.63892 0.072930 -0.033201 -0.002020 6.07189 1.67656 9.05853 0.018160 -0.045389 -0.204329 8.45604 0.95268 7.21879 0.072225 -0.029627 -0.105741 7.91880 1.19364 14.45390 0.128967 0.005422 -0.018002 5.79779 3.58460 3.47826 0.036206 -0.020001 -0.015264 5.83046 4.12716 10.79817 -0.261481 0.843743 -0.195861 8.23616 3.37556 5.37470 0.017736 0.057101 -0.085849 8.15459 3.44097 12.55629 0.004657 0.045288 -0.056332 6.14379 6.60354 9.02142 -0.062313 -0.078326 0.113212 8.51838 5.88055 7.14556 0.054338 0.021241 0.023305 7.99102 6.40837 15.24402 -0.059712 0.007355 -0.004550 5.86898 8.46188 3.45629 0.038173 -0.000543 0.001501 5.73321 9.00119 10.85066 0.359209 -0.660705 0.609037 8.33456 8.27454 5.30321 0.004304 0.004993 -0.110639 8.18601 8.34388 12.76023 0.027333 0.168106 -0.058767 9.40713 3.77267 15.24559 0.057038 -0.052834 -0.034155 5.26921 2.09980 15.21064 -0.081792 0.006366 0.009274 5.59985 4.95107 16.35788 0.763161 -0.309360 -0.200715 0.68013 0.15666 2.41968 -0.009877 -0.016941 0.018206 0.77674 0.28839 10.27115 -0.112454 -0.013910 -0.028709 2.92021 2.35439 6.28671 0.004971 0.007467 0.034951 2.94542 1.82110 12.93825 -0.028270 -0.015185 -0.045846 1.48725 2.62644 2.51923 0.006364 0.039018 0.009833 1.50449 2.70336 9.72062 -0.028168 -0.154934 -0.071263 4.05737 4.77897 6.27447 0.023353 -0.072573 -0.008437 3.49495 4.24923 13.95201 -0.043186 -0.032657 -0.102801 4.51547 3.01862 4.31122 0.030697 -0.021829 0.010531 4.35234 3.66185 11.25916 -0.514059 -0.652655 1.282416 2.15280 4.25210 4.55288 -0.038881 0.020348 0.018352 1.91752 3.96431 12.03438 0.023826 0.017209 0.013628 2.58763 0.69299 8.34567 0.022323 -0.004442 -0.016270 1.46740 0.70003 14.91966 -0.095693 0.012116 0.041757 0.11914 1.41836 7.87318 -0.032870 0.025276 -0.021883 8.72532 2.25567 15.42594 0.012329 0.028168 0.036510 0.47749 5.07869 2.56876 -0.005113 -0.015215 0.023170 0.67346 5.14452 10.10211 -0.265814 0.152881 -0.442706 2.98699 7.24018 6.28258 -0.014284 0.047912 -0.007497 3.73217 6.70729 13.25937 0.138818 0.037431 0.062707 1.59822 7.43957 2.49717 0.003773 -0.000484 0.019259 1.38621 7.59228 9.65365 -0.041593 0.122267 0.021548 4.09230 9.67716 6.28416 0.019955 -0.027269 0.022540 3.65348 9.19920 13.85387 0.023241 0.016547 -0.005305 4.62673 7.89546 4.34654 0.012992 0.003109 0.030313 4.26854 8.48829 11.32903 0.128754 -0.080885 0.004287 2.25809 9.11915 4.50065 -0.017968 0.025600 0.030222 1.81221 8.40644 12.17081 0.050988 -0.128073 0.014162 2.68258 5.63446 8.39551 0.059284 0.020818 -0.065509 0.26254 6.26723 7.65904 -0.009781 0.061137 -0.074921 9.00004 5.24494 15.91004 0.208688 0.003647 0.119653 5.41966 9.63397 2.44706 0.011139 -0.015472 0.011872 5.59094 0.79048 10.34187 0.078860 -0.057365 0.245901 7.94797 1.90773 6.00750 -0.025852 0.024035 0.040073 7.64393 1.95537 13.02677 -0.017923 0.019907 -0.000002 6.32127 2.31611 2.53522 -0.017014 0.023428 0.008758 6.40232 3.17232 9.60885 0.081088 -0.055662 0.189165 8.54868 4.34355 6.64167 -0.012328 -0.087870 -0.033202 8.97328 4.18249 13.72642 0.072542 -0.008831 0.004633 9.48451 3.21744 4.35364 0.051636 -0.032949 0.000336 9.20524 3.18990 11.41077 1.101404 -0.322380 -1.728714 6.96219 3.95791 4.55639 -0.041304 0.012955 0.014329 6.86493 4.24918 12.05219 -0.004137 -0.001801 -0.026755 7.37668 0.95853 8.42851 -0.087574 0.025474 0.079888 6.50058 0.98479 15.26142 0.068499 -0.205227 -0.026287 4.93530 1.82047 7.91530 0.073548 0.015640 0.085550 3.82656 1.43615 15.51217 -0.040848 -0.045212 0.029511 5.38295 4.77343 2.47535 -0.005823 -0.002955 -0.007838 5.71103 5.65066 10.26152 -0.192358 0.064210 -0.336646 8.03299 6.78748 5.88898 -0.032072 0.039310 0.003311 8.15640 7.00686 13.71166 0.229519 0.010233 -0.030740 6.36138 7.17899 2.51733 0.011558 0.018428 0.012513 6.30128 8.10329 9.62575 -0.001118 0.121124 -0.049987 8.65088 9.21306 6.59520 0.011089 -0.025416 0.019792 8.63192 9.54053 13.91108 -0.046661 0.001678 0.034889 9.58184 8.14126 4.28272 0.061176 -0.027020 0.015903 9.10970 8.08260 11.38462 -0.708737 0.405475 1.682909 7.06457 8.87128 4.48811 -0.055364 0.040744 -0.001504 6.74248 8.83660 12.16494 -0.054930 0.012104 -0.052648 7.54638 6.06967 8.42733 -0.022038 -0.008228 -0.003876 6.55965 5.65754 15.23879 -0.095982 -0.371988 -0.237896 5.05150 6.64868 7.82851 0.007191 0.021002 -0.044554 4.19757 5.70695 15.90841 -0.402968 0.143701 -0.208518 5.41090 3.33902 16.21794 0.299174 0.081640 -0.030266 5.27812 2.62081 13.64845 -0.045180 -0.064904 -0.105436 8.07882 7.58815 16.37344 0.100461 0.027616 0.015781 1.18607 3.56399 15.76359 -0.022160 -0.032144 -0.026816 1.76264 6.29451 14.78333 0.165789 0.094861 0.184503 6.37430 4.98595 17.84400 -0.370107 0.483354 -0.350269 4.03741 6.30296 18.38380 -0.969511 0.469676 1.942959 0.98784 1.10046 2.51593 0.003360 -0.015729 -0.013683 1.92887 2.91052 1.70251 0.007553 -0.015716 -0.005154 0.91756 5.97300 2.56970 0.010056 0.009194 -0.011196 2.02938 7.68826 1.66312 0.000531 -0.015848 0.005213 5.75480 0.82636 2.53414 0.003894 -0.013975 -0.028385 6.69750 2.58163 1.68004 0.000571 -0.011686 0.001447 5.75744 5.69562 2.54052 0.013794 0.016496 -0.011308 6.75099 7.43171 1.66419 0.004862 -0.019957 0.004377 5.99292 2.21296 13.11591 0.068817 -0.058967 -0.139358 0.78495 0.14120 14.50202 -0.049981 -0.028827 -0.023105 7.49206 8.35724 16.28305 0.011522 -0.001274 0.003838 1.44993 2.62030 15.80376 -0.001485 0.031412 -0.001252 1.17949 5.97425 15.49280 0.200634 -0.090126 0.199962 7.33617 5.18154 17.86925 -0.492639 0.119906 -0.186336 4.88480 5.97526 18.70503 0.430398 -0.063157 -0.122048 4.01110 6.32212 17.42782 -0.038350 0.156728 -0.672685 ----------------------------------------------------------------------------------- total drift: 0.027192 0.094199 0.054343 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2228470539 eV energy without entropy= -846.2344429681 energy(sigma->0) = -846.22671236 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.993 0.509 2.135 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.530 2.149 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.472 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.618 0.957 0.485 2.060 11 0.627 0.983 0.505 2.115 12 0.620 0.980 0.515 2.115 13 0.619 0.975 0.508 2.102 14 0.621 0.979 0.510 2.110 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.476 2.048 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.128 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.558 2.228 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.621 0.955 0.479 2.054 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.602 0.900 0.440 1.942 29 0.624 0.957 0.475 2.056 30 0.631 0.991 0.509 2.130 31 0.616 0.944 0.470 2.030 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.980 0.006 4.221 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.236 3.004 0.006 4.246 40 1.235 2.990 0.006 4.230 41 1.234 2.976 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.237 3.006 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.239 2.974 0.010 4.222 46 1.230 3.004 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.234 2.985 0.006 4.225 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.991 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.232 2.997 0.005 4.235 58 1.234 2.992 0.005 4.231 59 1.233 2.991 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.240 2.952 0.006 4.199 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.243 2.992 0.007 4.241 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.997 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.242 75 1.232 3.005 0.005 4.242 76 1.240 2.959 0.007 4.206 77 1.231 3.005 0.005 4.241 78 1.245 2.976 0.008 4.229 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.976 0.005 4.211 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.948 0.005 4.186 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.239 2.994 0.006 4.240 93 1.231 3.007 0.005 4.242 94 1.234 2.979 0.005 4.218 95 1.233 3.003 0.005 4.242 96 1.246 2.986 0.011 4.242 97 1.243 2.957 0.011 4.210 98 1.246 2.956 0.011 4.213 99 1.240 2.966 0.010 4.217 100 1.241 2.946 0.010 4.196 101 1.243 2.974 0.015 4.232 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.148 0.005 0.000 0.154 116 0.157 0.006 0.000 0.164 117 0.159 0.007 0.000 0.166 -------------------------------------------------- tot 108.12 239.39 16.13 363.63 total amount of memory used by VASP MPI-rank0 426158. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12092. 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): 1082.256 User time (sec): 885.958 System time (sec): 196.298 Elapsed time (sec): 1082.733 Maximum memory used (kb): 946188. Average memory used (kb): N/A Minor page faults: 301773 Major page faults: 0 Voluntary context switches: 23514