vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 20:32:28 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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.322 0.595 0.615- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.085 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.342 0.840 0.539- 51 1.61 57 1.61 55 1.63 59 1.63 15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.835 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.817 0.657 0.652- 92 1.63 97 1.64 82 1.66 62 1.68 25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.544 0.216 0.651- 95 1.60 78 1.62 96 1.64 76 1.67 31 0.601 0.495 0.709- 100 1.56 92 1.60 95 1.60 32 0.068 0.017 0.103- 102 1.00 11 1.61 33 0.078 0.031 0.439- 12 1.62 1 1.63 34 0.298 0.243 0.268- 2 1.63 6 1.63 35 0.304 0.188 0.553- 3 1.64 7 1.65 36 0.151 0.271 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.356 0.439 0.595- 10 1.62 7 1.63 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.67 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 0.406 0.514- 5 1.60 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.073 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.897 0.230 0.658- 17 1.65 29 1.68 48 0.047 0.522 0.110- 104 1.00 4 1.61 49 0.067 0.529 0.431- 5 1.63 8 1.63 50 0.305 0.744 0.268- 9 1.63 13 1.63 51 0.376 0.688 0.562- 14 1.61 10 1.64 52 0.162 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.780 0.412- 12 1.62 8 1.62 54 0.418 0.994 0.268- 2 1.63 13 1.63 55 0.374 0.944 0.592- 3 1.62 14 1.63 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.61 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.183 0.866 0.520- 12 1.63 14 1.63 60 0.273 0.579 0.358- 8 1.63 9 1.63 61 0.025 0.644 0.327- 23 1.62 8 1.62 62 0.928 0.541 0.678- 29 1.67 24 1.68 63 0.554 0.990 0.105- 106 1.00 25 1.61 64 0.572 0.082 0.442- 26 1.62 15 1.63 65 0.814 0.197 0.257- 16 1.62 20 1.62 66 0.783 0.200 0.556- 21 1.64 17 1.64 67 0.647 0.239 0.108- 107 0.97 18 1.67 68 0.655 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.919 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.943 0.328 0.487- 21 1.57 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.436 0.515- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.651- 17 1.65 30 1.67 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.395 0.150 0.663- 30 1.62 3 1.65 79 0.551 0.491 0.106- 108 1.00 18 1.61 80 0.584 0.581 0.438- 19 1.62 22 1.62 81 0.823 0.698 0.252- 23 1.62 27 1.63 82 0.831 0.718 0.586- 28 1.65 24 1.66 83 0.651 0.738 0.108- 109 0.97 25 1.66 84 0.645 0.833 0.411- 26 1.62 22 1.62 85 0.886 0.947 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.593- 17 1.66 28 1.71 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.68 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.672 0.574 0.657- 31 1.60 24 1.63 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.403 0.609 0.677- 10 1.66 95 0.569 0.337 0.696- 30 1.60 31 1.60 96 0.543 0.272 0.585- 110 0.98 30 1.64 97 0.830 0.780 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.164 0.647 0.625- 114 0.97 10 1.63 100 0.704 0.474 0.760- 115 0.93 31 1.56 101 0.458 0.625 0.778- 116 1.04 102 0.100 0.114 0.108- 32 1.00 103 0.196 0.300 0.073- 36 0.97 104 0.092 0.614 0.110- 48 1.00 105 0.206 0.790 0.071- 52 0.97 106 0.589 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.589 0.586 0.109- 79 1.00 109 0.691 0.764 0.071- 83 0.97 110 0.614 0.230 0.561- 96 0.98 111 0.082 0.016 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.148 0.269 0.674- 98 0.98 114 0.115 0.614 0.658- 99 0.97 115 0.788 0.514 0.769- 100 0.93 116 0.519 0.587 0.810- 101 1.04 117 0.357 0.695 0.724- 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) 0.124541830 0.129961410 0.386084840 0.370210980 0.123859960 0.307220580 0.303766250 0.088801150 0.609119640 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342430700 0.348259170 0.536775610 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.321720220 0.594715420 0.615441500 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342273710 0.840135860 0.538889240 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.813303030 0.121421240 0.616590220 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834866090 0.353225150 0.536055710 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.816697220 0.656794080 0.651736660 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837719590 0.855802150 0.544904120 0.964781310 0.387547320 0.650784930 0.544429620 0.215910440 0.651190940 0.601054600 0.495120590 0.709369740 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.303829760 0.187533810 0.552556070 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.356052240 0.439117700 0.595102450 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.194635980 0.406394950 0.513988820 0.263719420 0.072158670 0.356370560 0.151452450 0.072699640 0.637235490 0.010392970 0.146599630 0.336202620 0.896562180 0.230321330 0.657959490 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.376249700 0.688004190 0.561722200 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374046790 0.943775930 0.591747960 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183429110 0.865819560 0.519651070 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.927821010 0.541453580 0.677917600 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.782832610 0.200330670 0.555942160 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.918543730 0.428829450 0.586140950 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.702506690 0.436227470 0.514598060 0.755190000 0.099409530 0.359906590 0.667957810 0.097077800 0.651096790 0.504645980 0.187864810 0.338000330 0.394527760 0.149691610 0.662693880 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.830594960 0.718371410 0.586108600 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.886041000 0.978108810 0.593493490 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689969200 0.907481450 0.519316000 0.772605710 0.623934630 0.359856240 0.672137750 0.573780260 0.657065990 0.516571310 0.683355240 0.334295690 0.403367460 0.608750730 0.677181870 0.568557690 0.336656870 0.696478290 0.542733400 0.271557410 0.584941930 0.829716820 0.780006010 0.698814600 0.120821490 0.365746180 0.672836460 0.164133260 0.647476420 0.624807510 0.704395820 0.473569090 0.759530550 0.457718040 0.625271020 0.777966810 0.099541930 0.113974870 0.107530950 0.196114970 0.299730350 0.072810360 0.092330130 0.614014030 0.109825910 0.206428920 0.790040500 0.071129010 0.588746660 0.085845650 0.108308260 0.685490120 0.265978660 0.071851230 0.589016970 0.585547950 0.108580270 0.690978830 0.763712720 0.071174540 0.614285050 0.229564420 0.561131090 0.081646680 0.015741870 0.618880760 0.768561550 0.858278940 0.694949960 0.147512390 0.268838490 0.674123340 0.115477410 0.614239560 0.658413980 0.788221720 0.513789720 0.768856590 0.519332790 0.586831130 0.810280260 0.356955080 0.695175880 0.723848200 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) 0.12454183 0.12996141 0.38608484 0.37021098 0.12385996 0.30722058 0.30376625 0.08880115 0.60911964 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34243070 0.34825917 0.53677561 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32172022 0.59471542 0.61544150 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34227371 0.84013586 0.53888924 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81330303 0.12142124 0.61659022 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83486609 0.35322515 0.53605571 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81669722 0.65679408 0.65173666 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83771959 0.85580215 0.54490412 0.96478131 0.38754732 0.65078493 0.54442962 0.21591044 0.65119094 0.60105460 0.49512059 0.70936974 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30382976 0.18753381 0.55255607 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35605224 0.43911770 0.59510245 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19463598 0.40639495 0.51398882 0.26371942 0.07215867 0.35637056 0.15145245 0.07269964 0.63723549 0.01039297 0.14659963 0.33620262 0.89656218 0.23032133 0.65795949 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37624970 0.68800419 0.56172220 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37404679 0.94377593 0.59174796 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18342911 0.86581956 0.51965107 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92782101 0.54145358 0.67791760 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78283261 0.20033067 0.55594216 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91854373 0.42882945 0.58614095 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70250669 0.43622747 0.51459806 0.75519000 0.09940953 0.35990659 0.66795781 0.09707780 0.65109679 0.50464598 0.18786481 0.33800033 0.39452776 0.14969161 0.66269388 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.83059496 0.71837141 0.58610860 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88604100 0.97810881 0.59349349 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68996920 0.90748145 0.51931600 0.77260571 0.62393463 0.35985624 0.67213775 0.57378026 0.65706599 0.51657131 0.68335524 0.33429569 0.40336746 0.60875073 0.67718187 0.56855769 0.33665687 0.69647829 0.54273340 0.27155741 0.58494193 0.82971682 0.78000601 0.69881460 0.12082149 0.36574618 0.67283646 0.16413326 0.64747642 0.62480751 0.70439582 0.47356909 0.75953055 0.45771804 0.62527102 0.77796681 0.09954193 0.11397487 0.10753095 0.19611497 0.29973035 0.07281036 0.09233013 0.61401403 0.10982591 0.20642892 0.79004050 0.07112901 0.58874666 0.08584565 0.10830826 0.68549012 0.26597866 0.07185123 0.58901697 0.58554795 0.10858027 0.69097883 0.76371272 0.07117454 0.61428505 0.22956442 0.56113109 0.08164668 0.01574187 0.61888076 0.76856155 0.85827894 0.69494996 0.14751239 0.26883849 0.67412334 0.11547741 0.61423956 0.65841398 0.78822172 0.51378972 0.76885659 0.51933279 0.58683113 0.81028026 0.35695508 0.69517588 0.72384820 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95999555 0.86530682 14.27026001 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33675432 3.39354880 12.57540722 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.13494477 5.79509736 14.41836652 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33522456 8.18655266 12.62492467 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.92508498 1.18316742 14.44527837 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13520234 3.44193889 12.55854164 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.95815905 6.40001169 15.26867791 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.16300776 8.33921001 12.76583935 9.40113781 3.77638510 15.24638109 5.30509643 2.10390042 15.25589296 5.85686836 4.82461347 16.61888727 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.96061441 1.82738946 12.94510679 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.46948696 4.27890339 13.94186977 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.89659527 3.96004244 12.04156560 2.56976642 0.70313717 8.34893544 1.47580114 0.70840856 14.92894914 0.10127243 1.42851371 7.87644740 8.73638878 2.24432474 15.41446438 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.66629748 6.70413299 13.15984795 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64483162 9.19645467 13.86328185 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78739195 8.43682285 12.17421898 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 9.04098482 5.27609695 15.88203660 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.62817146 1.95208615 13.02443502 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.95058404 4.17865139 13.73192261 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.84544999 4.25074006 12.05583868 7.35881302 0.96867827 8.43177642 6.50879465 0.94595715 15.25368725 4.91743192 1.83061483 7.91856357 3.84440474 1.45864295 15.52538016 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.09358308 7.00004090 13.73116473 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.63386704 9.53100524 13.90417557 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72328067 8.84278964 12.16636907 7.52851727 6.07981869 8.43059684 6.54952532 5.59109846 15.39353175 5.03363615 6.65883213 7.83177245 3.93054161 5.93186191 15.86480015 5.54020807 3.28049227 16.31687051 5.28856792 2.64614230 13.70383235 8.08502620 7.60062816 16.37160483 1.17732326 3.56394782 15.76299728 1.59936701 6.30921743 14.63779041 6.86385828 4.61460876 17.79403868 4.46015105 6.09284091 18.22595748 0.96996842 1.11060761 2.51920069 1.91100702 2.92066844 1.70577781 0.89969433 5.98314919 2.57296628 2.01150945 7.69840744 1.66638768 5.73693585 0.83650748 2.53741126 6.67963509 2.59178118 1.68330762 5.73956984 5.70576660 2.54378382 6.73311883 7.44186113 1.66745435 5.98579010 2.23694917 13.14599961 0.79559138 0.15339382 14.49894040 7.48910968 8.36334464 16.28106528 1.43740793 2.61964827 15.79314589 1.12524884 5.98534683 15.42511203 7.68068467 5.00653144 18.01252616 5.06054489 5.71827032 18.98298664 3.47828453 6.77401623 16.95808400 -------------------------------------------------------------------------------------------------------- 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 426131. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12065. 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 1342 Maximum index for augmentation-charges 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4228737E+04 (-0.2385348E+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 = 46042.44645755 -Hartree energ DENC = -76162.14269010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.96516142 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02460056 eigenvalues EBANDS = -1923.61640439 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.73704144 eV energy without entropy = 4228.71244088 energy(sigma->0) = 4228.72884125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4652709E+04 (-0.4553915E+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 = 46042.44645755 -Hartree energ DENC = -76162.14269010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.96516142 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01803859 eigenvalues EBANDS = -6576.31916405 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.97228019 eV energy without entropy = -423.99031878 energy(sigma->0) = -423.97829305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5146575E+03 (-0.5122699E+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 = 46042.44645755 -Hartree energ DENC = -76162.14269010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.96516142 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01333075 eigenvalues EBANDS = -7090.97190681 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -938.62973078 eV energy without entropy = -938.64306154 energy(sigma->0) = -938.63417437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1236503E+02 (-0.1232004E+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 = 46042.44645755 -Hartree energ DENC = -76162.14269010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.96516142 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01317125 eigenvalues EBANDS = -7103.33677736 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -950.99476083 eV energy without entropy = -951.00793209 energy(sigma->0) = -950.99915125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4022787E+00 (-0.4017793E+00) number of electron 560.0000311 magnetization augmentation part 51.8749274 magnetization Broyden mixing: rms(total) = 0.81388E+01 rms(broyden)= 0.81333E+01 rms(prec ) = 0.84530E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -76162.14269010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.96516142 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01312897 eigenvalues EBANDS = -7103.73901381 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -951.39703957 eV energy without entropy = -951.41016854 energy(sigma->0) = -951.40141589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1086339E+03 (-0.4736114E+02) number of electron 560.0000261 magnetization augmentation part 42.1301393 magnetization Broyden mixing: rms(total) = 0.37776E+01 rms(broyden)= 0.37753E+01 rms(prec ) = 0.38109E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1265 1.1265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -77474.64543246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.92060972 PAW double counting = 45894.49574827 -45497.87115325 entropy T*S EENTRO = 0.01159606 eigenvalues EBANDS = -5742.83809416 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.76309728 eV energy without entropy = -842.77469335 energy(sigma->0) = -842.76696264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) : 0.5483328E+00 (-0.1472697E+01) number of electron 560.0000263 magnetization augmentation part 41.5290934 magnetization Broyden mixing: rms(total) = 0.14669E+01 rms(broyden)= 0.14667E+01 rms(prec ) = 0.14954E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2684 1.2684 1.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -77678.62045441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.39049632 PAW double counting = 65367.14340006 -64970.07588846 entropy T*S EENTRO = 0.01159781 eigenvalues EBANDS = -5549.22754437 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.21476451 eV energy without entropy = -842.22636232 energy(sigma->0) = -842.21863044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3561577E+00 (-0.1025376E+00) number of electron 560.0000262 magnetization augmentation part 41.6829930 magnetization Broyden mixing: rms(total) = 0.60973E+00 rms(broyden)= 0.60970E+00 rms(prec ) = 0.62751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5080 1.0705 1.0705 2.3831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -77780.79072477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.54667496 PAW double counting = 75460.40651048 -75063.47571937 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5450.72057250 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.85860681 eV energy without entropy = -841.87020265 energy(sigma->0) = -841.86247209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.4509825E-01 (-0.4467385E-01) number of electron 560.0000263 magnetization augmentation part 41.6557825 magnetization Broyden mixing: rms(total) = 0.10693E+00 rms(broyden)= 0.10685E+00 rms(prec ) = 0.12019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3986 2.5275 1.1272 1.1272 0.8128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -77896.63300674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1818.67492363 PAW double counting = 82762.22673014 -82365.73061464 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5339.52676535 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.81350856 eV energy without entropy = -841.82510442 energy(sigma->0) = -841.81737384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.9375986E-02 (-0.7978120E-02) number of electron 560.0000262 magnetization augmentation part 41.6072097 magnetization Broyden mixing: rms(total) = 0.67745E-01 rms(broyden)= 0.67712E-01 rms(prec ) = 0.77410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3887 2.5557 1.6172 1.0109 1.0109 0.7489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -77924.93714363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.64715422 PAW double counting = 83130.15495789 -82733.70059411 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5312.14373133 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.80413257 eV energy without entropy = -841.81572840 energy(sigma->0) = -841.80799785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.3057686E-02 (-0.1433624E-02) number of electron 560.0000262 magnetization augmentation part 41.6065568 magnetization Broyden mixing: rms(total) = 0.32043E-01 rms(broyden)= 0.32034E-01 rms(prec ) = 0.42688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4132 2.5677 2.0410 1.0351 1.0351 0.8301 0.9701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -77944.21881177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.91252711 PAW double counting = 82737.87248715 -82341.32009567 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5293.22240608 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.80107489 eV energy without entropy = -841.81267072 energy(sigma->0) = -841.80494016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.2686471E-02 (-0.5379176E-03) number of electron 560.0000262 magnetization augmentation part 41.6077872 magnetization Broyden mixing: rms(total) = 0.14242E-01 rms(broyden)= 0.14233E-01 rms(prec ) = 0.25064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4629 2.7946 2.5116 1.1333 1.1333 0.8410 0.9132 0.9132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -77959.60984808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.03655988 PAW double counting = 82486.33976602 -82089.72805356 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5278.01203705 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.79838841 eV energy without entropy = -841.80998425 energy(sigma->0) = -841.80225369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.3371530E-03 (-0.4403882E-03) number of electron 560.0000262 magnetization augmentation part 41.6105063 magnetization Broyden mixing: rms(total) = 0.12073E-01 rms(broyden)= 0.12066E-01 rms(prec ) = 0.18073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 2.8890 2.5577 1.1029 1.1029 1.1425 1.1425 0.7950 0.7950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -77975.93096150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.13203963 PAW double counting = 82316.76476336 -81920.10343770 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5261.83635374 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.79872557 eV energy without entropy = -841.81032141 energy(sigma->0) = -841.80259085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2454228E-02 (-0.2154273E-03) number of electron 560.0000262 magnetization augmentation part 41.6098132 magnetization Broyden mixing: rms(total) = 0.99521E-02 rms(broyden)= 0.99471E-02 rms(prec ) = 0.14051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3827 2.9577 2.5532 1.3987 1.0931 1.0931 1.0760 0.8170 0.8170 0.6383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -77983.98115563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.16622837 PAW double counting = 82340.19405708 -81943.53496575 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5253.82056825 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.80117980 eV energy without entropy = -841.81277563 energy(sigma->0) = -841.80504508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3102011E-02 (-0.5658302E-04) number of electron 560.0000262 magnetization augmentation part 41.6091308 magnetization Broyden mixing: rms(total) = 0.47657E-02 rms(broyden)= 0.47629E-02 rms(prec ) = 0.82459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6390 4.6235 2.6911 2.4651 1.0221 1.0221 1.0682 1.0682 0.8290 0.8005 0.8005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -77991.32485085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.19350239 PAW double counting = 82393.78189394 -81997.12447094 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5246.50558073 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.80428181 eV energy without entropy = -841.81587765 energy(sigma->0) = -841.80814709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.4528939E-02 (-0.1106000E-03) number of electron 560.0000262 magnetization augmentation part 41.6083041 magnetization Broyden mixing: rms(total) = 0.39985E-02 rms(broyden)= 0.39949E-02 rms(prec ) = 0.48921E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6789 5.3107 2.6282 2.5083 1.2334 1.0646 1.0646 1.0577 0.9691 0.9691 0.8312 0.8312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -78001.49217835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.22293077 PAW double counting = 82448.59741379 -82051.94363487 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5236.36856647 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.80881075 eV energy without entropy = -841.82040659 energy(sigma->0) = -841.81267603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1662502E-02 (-0.5350492E-04) number of electron 560.0000262 magnetization augmentation part 41.6079179 magnetization Broyden mixing: rms(total) = 0.26847E-02 rms(broyden)= 0.26800E-02 rms(prec ) = 0.32338E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6489 5.6389 2.6674 2.4808 1.7394 1.0525 1.0525 1.0037 1.0037 0.8295 0.8295 0.7442 0.7442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -78003.44504987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.22304920 PAW double counting = 82436.03813589 -82039.38507445 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5234.41675839 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.81047325 eV energy without entropy = -841.82206909 energy(sigma->0) = -841.81433853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.7213576E-03 (-0.4373666E-05) number of electron 560.0000262 magnetization augmentation part 41.6078866 magnetization Broyden mixing: rms(total) = 0.20664E-02 rms(broyden)= 0.20661E-02 rms(prec ) = 0.24383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7265 6.2683 2.7921 2.4741 2.3810 0.9668 0.9668 1.0762 1.0762 0.9516 0.9516 0.9102 0.8150 0.8150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -78004.03834478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21949896 PAW double counting = 82430.73794528 -82034.08518592 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5233.82033253 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.81119461 eV energy without entropy = -841.82279045 energy(sigma->0) = -841.81505989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2751 total energy-change (2. order) :-0.6502397E-03 (-0.6192233E-05) number of electron 560.0000262 magnetization augmentation part 41.6082394 magnetization Broyden mixing: rms(total) = 0.78582E-03 rms(broyden)= 0.78428E-03 rms(prec ) = 0.10018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7752 7.0938 3.2169 2.5764 2.3852 1.0240 1.0240 1.0539 1.0539 1.0304 1.0304 0.8752 0.8752 0.8066 0.8066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -78004.64856746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21465798 PAW double counting = 82428.80380056 -82032.15046927 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5233.20649104 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.81184484 eV energy without entropy = -841.82344069 energy(sigma->0) = -841.81571013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2265 total energy-change (2. order) :-0.1910673E-03 (-0.2358182E-05) number of electron 560.0000262 magnetization augmentation part 41.6081905 magnetization Broyden mixing: rms(total) = 0.57438E-03 rms(broyden)= 0.57371E-03 rms(prec ) = 0.70422E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7877 7.5005 3.4131 2.6260 2.3682 1.0844 1.0844 1.1552 1.1552 1.1204 1.1204 0.9472 0.8218 0.8218 0.7982 0.7982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -78004.82774153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21444638 PAW double counting = 82430.21411496 -82033.56096858 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5233.02711153 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.81203591 eV energy without entropy = -841.82363175 energy(sigma->0) = -841.81590119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.8942834E-04 (-0.6650771E-06) number of electron 560.0000262 magnetization augmentation part 41.6082010 magnetization Broyden mixing: rms(total) = 0.29743E-03 rms(broyden)= 0.29728E-03 rms(prec ) = 0.39257E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8082 7.6267 3.7724 2.6035 2.3018 2.1169 1.0018 1.0018 1.0662 1.0662 1.0563 1.0563 0.9446 0.8350 0.8350 0.8231 0.8231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -78004.87943480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21498986 PAW double counting = 82430.02872204 -82033.37505916 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5232.97656765 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.81212534 eV energy without entropy = -841.82372118 energy(sigma->0) = -841.81599062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.4649583E-04 (-0.3473586E-06) number of electron 560.0000262 magnetization augmentation part 41.6081966 magnetization Broyden mixing: rms(total) = 0.18098E-03 rms(broyden)= 0.18085E-03 rms(prec ) = 0.23354E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8568 7.8871 4.3339 2.7534 2.5313 2.0644 1.0860 1.0860 1.1664 1.1664 1.0932 1.0932 1.0741 0.9530 0.8285 0.8285 0.8098 0.8098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -78004.89549840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21548760 PAW double counting = 82430.01103786 -82033.35715879 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5232.96126449 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.81217184 eV energy without entropy = -841.82376768 energy(sigma->0) = -841.81603712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1629179E-04 (-0.2509634E-06) number of electron 560.0000262 magnetization augmentation part 41.6081737 magnetization Broyden mixing: rms(total) = 0.12384E-03 rms(broyden)= 0.12371E-03 rms(prec ) = 0.14366E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8718 7.9331 4.8415 2.9554 2.5417 2.1706 1.5373 1.0528 1.0528 1.1698 1.1698 1.0806 1.0806 0.9016 0.9016 0.8285 0.8285 0.8227 0.8227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -78004.91096324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21619493 PAW double counting = 82429.61177926 -82032.95777553 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5232.94664792 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.81218813 eV energy without entropy = -841.82378397 energy(sigma->0) = -841.81605341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3019020E-05 (-0.1208373E-06) number of electron 560.0000262 magnetization augmentation part 41.6081737 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46042.44645755 -Hartree energ DENC = -78004.91606566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.21638954 PAW double counting = 82429.77429812 -82033.12023701 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5232.94180051 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.81219115 eV energy without entropy = -841.82378699 energy(sigma->0) = -841.81605643 -------------------------------------------------------------------------------------------------------- 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 -90.2559 2 -90.2757 3 -90.1701 4 -89.9815 5 -90.0240 6 -90.2238 7 -90.3080 8 -90.1534 9 -90.2233 10 -89.6766 11 -89.9565 12 -90.3503 13 -90.2118 14 -90.1311 15 -90.4011 16 -90.2559 17 -91.1020 18 -89.9942 19 -90.3280 20 -90.1946 21 -90.3806 22 -90.1956 23 -90.1551 24 -90.6770 25 -89.9746 26 -90.4950 27 -90.1900 28 -91.1740 29 -90.7420 30 -90.5551 31 -90.8495 32 -75.4818 33 -76.2377 34 -76.1409 35 -75.9689 36 -76.4951 37 -76.0657 38 -76.1357 39 -75.7344 40 -76.0760 41 -76.1942 42 -76.0846 43 -75.6977 44 -76.1563 45 -76.2629 46 -76.1597 47 -76.6594 48 -75.5094 49 -75.9567 50 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0.560453 1.07195 8.73013 3.43572 0.007856 -0.006981 0.009670 0.82611 8.53496 10.86184 0.319569 -0.120000 -0.021673 3.47007 8.49364 5.35472 -0.007039 -0.039226 -0.045071 3.33522 8.18655 12.62492 -0.014347 0.031748 0.039334 6.05402 1.68671 9.06180 0.023365 -0.055088 -0.168628 8.43817 0.96283 7.22206 0.075805 -0.021973 -0.063592 7.92508 1.18317 14.44528 -0.004442 0.019322 0.026250 5.77992 3.59475 3.48153 0.048952 -0.008344 0.028352 5.81259 4.13731 10.80144 -0.261963 0.829274 -0.195720 8.21829 3.38571 5.37797 0.023330 0.043431 -0.041857 8.13520 3.44194 12.55854 -0.007362 -0.009615 -0.008302 6.12592 6.61369 9.02469 -0.059237 -0.062727 0.143306 8.50051 5.89070 7.14882 0.058554 0.028899 0.059854 7.95816 6.40001 15.26868 0.296846 0.174392 -0.023913 5.85112 8.47203 3.45956 0.036542 -0.001473 0.037938 5.71534 9.01134 10.85393 0.311013 -0.663929 0.620763 8.31669 8.28469 5.30648 -0.001053 0.012005 -0.069207 8.16301 8.33921 12.76584 0.016362 0.038146 -0.027319 9.40114 3.77639 15.24638 0.091686 -0.013061 -0.114499 5.30510 2.10390 15.25589 -0.184273 -0.446028 -0.310626 5.85687 4.82461 16.61889 -3.407057 2.248974 0.663880 0.66226 0.16681 2.42295 -0.011511 -0.011840 0.001895 0.75887 0.29854 10.27441 -0.127877 0.024235 -0.102126 2.90234 2.36454 6.28998 0.002269 0.019369 0.014628 2.96061 1.82739 12.94511 0.013965 -0.020220 -0.030026 1.46938 2.63659 2.52250 0.007036 0.034338 -0.006574 1.48663 2.71351 9.72389 -0.026470 -0.155191 -0.100668 4.03951 4.78911 6.27773 0.021822 -0.083672 -0.026918 3.46949 4.27890 13.94187 0.039449 0.125630 0.104529 4.49760 3.02877 4.31449 0.034810 -0.021005 -0.009932 4.33448 3.67200 11.26242 -0.457487 -0.686013 1.277302 2.13493 4.26225 4.55615 -0.046260 0.021149 0.000250 1.89660 3.96004 12.04157 -0.008639 0.018490 -0.026483 2.56977 0.70314 8.34894 0.035415 -0.002092 -0.038717 1.47580 0.70841 14.92895 -0.018208 0.016879 0.018439 0.10127 1.42851 7.87645 -0.042381 0.025452 -0.048368 8.73639 2.24432 15.41446 -0.050466 0.069751 0.052750 0.45962 5.08884 2.57202 -0.007791 -0.007072 0.009474 0.65559 5.15467 10.10537 -0.248767 0.145730 -0.427172 2.96912 7.25033 6.28584 -0.015511 0.057801 -0.027338 3.66630 6.70413 13.15985 0.003318 -0.091095 -0.018031 1.58035 7.44972 2.50044 0.002564 -0.007448 0.001570 1.36834 7.60243 9.65692 -0.034468 0.107463 0.017387 4.07443 9.68731 6.28742 0.021237 -0.038494 0.002064 3.64483 9.19645 13.86328 0.011683 0.004166 -0.025021 4.60886 7.90561 4.34981 0.022368 0.003260 0.007610 4.25067 8.49844 11.33230 0.359915 0.184373 -0.365900 2.24022 9.12930 4.50392 -0.031088 0.024901 0.006440 1.78739 8.43682 12.17422 -0.025028 0.009508 -0.018545 2.66471 5.64461 8.39878 0.060462 0.021000 -0.083403 0.24468 6.27738 7.66230 -0.018930 0.059622 -0.087057 9.04098 5.27610 15.88204 -0.019741 -0.093826 0.196465 5.40179 9.64412 2.45033 0.007551 -0.013473 -0.004570 5.57307 0.80063 10.34514 0.093315 -0.038618 0.220007 7.93010 1.91788 6.01076 -0.027866 0.034102 0.019467 7.62817 1.95209 13.02444 0.025549 0.003167 -0.012014 6.30340 2.32626 2.53849 -0.014097 0.018399 -0.005208 6.38445 3.18246 9.61212 0.078406 -0.062253 0.167259 8.53081 4.35370 6.64493 -0.009317 -0.097830 -0.054489 8.95058 4.17865 13.73192 -0.032315 -0.005396 -0.069511 9.46665 3.22759 4.35691 0.062513 -0.028092 -0.020870 9.18737 3.20005 11.41404 1.126161 -0.313999 -1.789844 6.94432 3.96806 4.55966 -0.053790 0.014984 -0.006356 6.84545 4.25074 12.05584 -0.004998 0.016961 -0.010367 7.35881 0.96868 8.43178 -0.080197 0.024782 0.058529 6.50879 0.94596 15.25369 0.039962 -0.000735 0.018861 4.91743 1.83061 7.91856 0.059358 0.012668 0.061908 3.84440 1.45864 15.52538 -0.127088 -0.101138 -0.008177 5.36508 4.78358 2.47861 -0.005484 0.001765 -0.025568 5.69316 5.66081 10.26478 -0.175024 0.053920 -0.342266 8.01512 6.79763 5.89224 -0.031040 0.046741 -0.015384 8.09358 7.00004 13.73116 -0.010540 0.020004 -0.105580 6.34351 7.18914 2.52059 0.008918 0.012190 -0.002277 6.28342 8.11344 9.62901 -0.000856 0.106402 -0.077554 8.63301 9.22321 6.59846 0.008815 -0.036138 -0.000874 8.63387 9.53101 13.90418 -0.001847 -0.003885 -0.003375 9.56397 8.15141 4.28599 0.069607 -0.025287 -0.006144 9.09184 8.09275 11.38789 -0.802535 0.279342 1.760535 7.04670 8.88143 4.49138 -0.069225 0.044759 -0.022593 6.72328 8.84279 12.16637 -0.000477 -0.003437 -0.010692 7.52852 6.07982 8.43060 -0.013110 -0.011409 -0.026965 6.54953 5.59110 15.39353 -0.229650 0.431289 -1.014159 5.03364 6.65883 7.83177 -0.008093 0.018987 -0.065922 3.93054 5.93186 15.86480 -0.782858 1.815557 2.060748 5.54021 3.28049 16.31687 -0.675522 -0.221427 -0.231625 5.28857 2.64614 13.70383 0.024422 0.072529 -0.120144 8.08503 7.60063 16.37160 0.002993 0.031281 0.022896 1.17732 3.56395 15.76300 0.034866 -0.020311 0.007286 1.59937 6.30922 14.63779 -0.141800 0.041576 -0.118269 6.86386 4.61461 17.79404 0.093167 -1.153595 1.988542 4.46015 6.09284 18.22596 2.462967 -1.993335 -0.170966 0.96997 1.11061 2.51920 0.002390 -0.016148 -0.009319 1.91101 2.92067 1.70578 0.007655 -0.015237 0.001601 0.89969 5.98315 2.57297 0.009308 0.007378 -0.005479 2.01151 7.69841 1.66639 0.000611 -0.013259 0.014196 5.73694 0.83651 2.53741 0.003474 -0.013789 -0.024662 6.67964 2.59178 1.68331 0.000859 -0.011178 0.007076 5.73957 5.70577 2.54378 0.013367 0.016648 -0.006409 6.73312 7.44186 1.66745 0.004895 -0.017587 0.010579 5.98579 2.23695 13.14600 0.034295 -0.018568 -0.022973 0.79559 0.15339 14.49894 0.008446 -0.005109 -0.001647 7.48911 8.36334 16.28107 -0.008489 -0.007276 0.040092 1.43741 2.61965 15.79315 0.023683 -0.002109 0.006857 1.12525 5.98535 15.42511 -0.007061 0.004617 0.050308 7.68068 5.00653 18.01253 1.575884 1.138320 0.337678 5.06054 5.71827 18.98299 -1.632750 1.280173 -1.369733 3.47828 6.77402 16.95808 2.431897 -3.424945 -2.309541 ----------------------------------------------------------------------------------- total drift: 0.074498 -0.002303 0.045719 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -841.8121911472 eV energy without entropy= -841.8237869875 energy(sigma->0) = -841.81605643 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.985 0.502 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.607 0.930 0.474 2.011 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.976 0.489 2.096 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.975 0.508 2.102 14 0.626 0.995 0.525 2.146 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.048 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.946 0.471 2.036 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.518 2.116 28 0.600 0.894 0.435 1.929 29 0.623 0.956 0.473 2.052 30 0.629 0.986 0.505 2.120 31 0.619 0.914 0.450 1.983 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 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.237 2.996 0.006 4.239 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.007 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.238 2.990 0.006 4.234 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 2.987 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.004 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.233 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.954 0.006 4.201 63 1.239 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 2.990 0.007 4.240 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 1.242 2.999 0.007 4.247 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.241 76 1.241 2.953 0.007 4.201 77 1.231 3.005 0.005 4.241 78 1.243 2.972 0.008 4.223 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.228 2.971 0.004 4.204 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 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.238 2.959 0.006 4.203 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 1.240 2.995 0.007 4.241 93 1.231 3.007 0.005 4.242 94 1.254 2.830 0.005 4.089 95 1.233 3.011 0.005 4.249 96 1.246 2.984 0.011 4.240 97 1.243 2.956 0.011 4.210 98 1.246 2.956 0.011 4.214 99 1.244 2.963 0.011 4.217 100 1.236 3.032 0.011 4.278 101 1.260 2.780 0.006 4.046 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.154 111 0.148 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 0.151 0.006 0.000 0.157 115 0.162 0.007 0.001 0.170 116 0.139 0.004 0.000 0.143 117 0.074 0.001 0.000 0.075 -------------------------------------------------- tot 108.08 239.11 16.10 363.29 total amount of memory used by VASP MPI-rank0 426131. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12065. 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): 1068.968 User time (sec): 871.902 System time (sec): 197.066 Elapsed time (sec): 1069.238 Maximum memory used (kb): 945592. Average memory used (kb): N/A Minor page faults: 301370 Major page faults: 0 Voluntary context switches: 22356