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 15:39:13 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 0.302 0.089 0.609- 55 1.63 45 1.64 78 1.64 35 1.64 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 1.59 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 0.343 0.346 0.536- 39 1.64 43 1.64 35 1.65 41 1.66 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 0.593 0.615- 39 1.61 51 1.64 99 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 88 1.63 59 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.841 0.539- 57 1.61 51 1.62 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 0.809 0.125 0.618- 66 1.65 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 0.354 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 0.812 0.659 0.654- 92 1.63 97 1.64 82 1.67 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 0.836 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72 29 0.963 0.389 0.651- 98 1.63 70 1.63 62 1.66 47 1.67 30 0.538 0.227 0.652- 95 1.61 78 1.63 96 1.66 76 1.67 31 0.577 0.514 0.716- 95 1.66 100 1.68 92 1.68 101 1.71 94 2.06 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 0.302 0.186 0.552- 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 0.353 0.438 0.594- 10 1.61 7 1.64 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.66 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 0.407 0.514- 5 1.59 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.150 0.072 0.638- 111 0.98 3 1.64 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.897 0.231 0.659- 17 1.65 29 1.67 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 0.378 0.689 0.563- 14 1.62 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 0.375 0.945 0.592- 3 1.63 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 0.864 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 0.920 0.539 0.679- 29 1.66 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 0.782 0.201 0.556- 21 1.64 17 1.65 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 0.920 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 0.437 0.514- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.664 0.111 0.653- 17 1.65 30 1.67 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.391 0.151 0.662- 30 1.63 3 1.64 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 0.829 0.719 0.587- 28 1.66 24 1.67 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 0.880 0.979 0.595- 17 1.66 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.70 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.689 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.662 0.590 0.662- 24 1.63 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.411 0.600 0.675- 117 1.01 10 1.66 31 2.06 95 0.547 0.354 0.696- 30 1.61 31 1.66 96 0.541 0.275 0.584- 110 0.98 30 1.66 97 0.836 0.785 0.700- 112 0.97 24 1.64 98 0.120 0.368 0.673- 113 0.98 29 1.63 99 0.168 0.651 0.628- 114 0.98 10 1.64 100 0.698 0.484 0.766- 115 0.97 31 1.68 101 0.470 0.587 0.766- 116 0.97 31 1.71 102 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 0.612 0.228 0.562- 96 0.98 111 0.081 0.015 0.619- 45 0.98 112 0.770 0.860 0.696- 97 0.97 113 0.148 0.272 0.674- 98 0.98 114 0.117 0.613 0.661- 99 0.98 115 0.785 0.532 0.763- 100 0.97 116 0.513 0.604 0.802- 101 0.97 117 0.381 0.644 0.712- 94 1.01 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 0.302426500 0.088909990 0.609234230 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342925110 0.346077060 0.535784330 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.322167660 0.592768420 0.614922870 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.343069020 0.841173690 0.538851270 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.809449490 0.124557350 0.617803680 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834765990 0.353603120 0.536043360 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.812175000 0.659355890 0.653881290 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.836455310 0.855848610 0.545577610 0.962774050 0.388579500 0.651035790 0.537934430 0.227456380 0.652051790 0.577166220 0.514200160 0.716354600 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.301666220 0.186387820 0.552133290 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.353431390 0.438022810 0.594216630 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195260420 0.407211790 0.513558370 0.263719420 0.072158670 0.356370560 0.150028540 0.072286440 0.637669230 0.010392970 0.146599630 0.336202620 0.897482790 0.230917880 0.658578500 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.377841280 0.688878960 0.562518650 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.375124550 0.944935170 0.591599710 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183490490 0.864212760 0.519650120 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.920350900 0.539332130 0.679264080 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.781865440 0.201379080 0.556335150 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.920065050 0.428905530 0.585774760 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.702985880 0.437332480 0.514239360 0.755190000 0.099409530 0.359906590 0.664111470 0.110948970 0.653303210 0.504645980 0.187864810 0.338000330 0.391486650 0.151255940 0.662473700 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.828860060 0.718567060 0.587145080 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.879585060 0.978714710 0.595006520 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689321790 0.907124720 0.519055720 0.772605710 0.623934630 0.359856240 0.662095240 0.589502490 0.662289740 0.516571310 0.683355240 0.334295690 0.410988020 0.600267130 0.675193000 0.546928890 0.353658990 0.696103480 0.540587160 0.275236040 0.584132250 0.835571890 0.784701560 0.699607950 0.120021850 0.368458650 0.672935610 0.167777270 0.650715220 0.628199100 0.698345850 0.484201920 0.765778370 0.470197310 0.587075310 0.765830910 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 0.611654910 0.228259570 0.561617540 0.080888640 0.015181430 0.618982850 0.770213230 0.859547070 0.696086120 0.147814020 0.271679710 0.674233970 0.117172350 0.613109040 0.660668430 0.785213900 0.531894430 0.763387520 0.513183620 0.604428390 0.802435030 0.380664040 0.644236820 0.711960680 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 0.30242650 0.08890999 0.60923423 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34292511 0.34607706 0.53578433 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32216766 0.59276842 0.61492287 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34306902 0.84117369 0.53885127 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.80944949 0.12455735 0.61780368 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83476599 0.35360312 0.53604336 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81217500 0.65935589 0.65388129 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83645531 0.85584861 0.54557761 0.96277405 0.38857950 0.65103579 0.53793443 0.22745638 0.65205179 0.57716622 0.51420016 0.71635460 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30166622 0.18638782 0.55213329 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35343139 0.43802281 0.59421663 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19526042 0.40721179 0.51355837 0.26371942 0.07215867 0.35637056 0.15002854 0.07228644 0.63766923 0.01039297 0.14659963 0.33620262 0.89748279 0.23091788 0.65857850 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37784128 0.68887896 0.56251865 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37512455 0.94493517 0.59159971 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18349049 0.86421276 0.51965012 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92035090 0.53933213 0.67926408 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78186544 0.20137908 0.55633515 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.92006505 0.42890553 0.58577476 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70298588 0.43733248 0.51423936 0.75519000 0.09940953 0.35990659 0.66411147 0.11094897 0.65330321 0.50464598 0.18786481 0.33800033 0.39148665 0.15125594 0.66247370 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82886006 0.71856706 0.58714508 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.87958506 0.97871471 0.59500652 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68932179 0.90712472 0.51905572 0.77260571 0.62393463 0.35985624 0.66209524 0.58950249 0.66228974 0.51657131 0.68335524 0.33429569 0.41098802 0.60026713 0.67519300 0.54692889 0.35365899 0.69610348 0.54058716 0.27523604 0.58413225 0.83557189 0.78470156 0.69960795 0.12002185 0.36845865 0.67293561 0.16777727 0.65071522 0.62819910 0.69834585 0.48420192 0.76577837 0.47019731 0.58707531 0.76583091 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 0.61165491 0.22825957 0.56161754 0.08088864 0.01518143 0.61898285 0.77021323 0.85954707 0.69608612 0.14781402 0.27167971 0.67423397 0.11717235 0.61310904 0.66066843 0.78521390 0.53189443 0.76338752 0.51318362 0.60442839 0.80243503 0.38066404 0.64423682 0.71196068 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.94694059 0.86636739 14.27294459 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.34157201 3.37228562 12.55218383 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.13930477 5.77612517 14.40621622 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.34297431 8.19666561 12.62403512 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.88753485 1.21372668 14.47370692 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13422693 3.44562195 12.55825230 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.91409310 6.42497479 15.31892162 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15068821 8.33966273 12.78161766 9.38157843 3.78644299 15.25225816 5.24180522 2.21640775 15.27606068 5.62409234 5.01053090 16.78252634 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.93953218 1.81622256 12.93520204 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.44394856 4.26823443 13.92111706 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90268002 3.96800199 12.03148115 2.56976642 0.70313717 8.34893544 1.46192610 0.70438220 14.93911067 0.10127243 1.42851371 7.87644740 8.74535950 2.25013772 15.42896635 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.68180634 6.71265703 13.17850693 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.65533366 9.20775068 13.85980869 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78799005 8.42116568 12.17419672 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.96819368 5.25542486 15.91358150 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.61874704 1.96230220 13.03364187 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96540827 4.17939273 13.72334363 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85011937 4.26150763 12.04743517 7.35881302 0.96867827 8.43177642 6.47131468 1.08112227 15.30537855 4.91743192 1.83061483 7.91856357 3.81477119 1.47388628 15.52022185 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.07667766 7.00194737 13.75544705 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.57095829 9.53690932 13.93962235 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.71697210 8.83931355 12.16027131 7.52851727 6.07981869 8.43059684 6.45166789 5.74430090 15.51591210 5.03363615 6.65883213 7.83177245 4.00479878 5.84919500 15.81820554 5.32945012 3.44616637 16.30808958 5.26765427 2.68198805 13.68486343 8.14207988 7.64638311 16.39019118 1.16953131 3.59037899 15.76532013 1.63487541 6.34077733 14.71724749 6.80490543 4.71821845 17.94041060 4.58175305 5.72064968 17.94164149 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 5.96016117 2.22423429 13.15739601 0.78820479 0.14793271 14.50133214 7.50520418 8.37570171 16.30768287 1.44034711 2.64733403 15.79573769 1.14176487 5.97433068 15.47792856 7.65137551 5.18294953 17.88439853 5.00062541 5.88974365 18.79919110 3.70931222 6.27764973 16.67958698 -------------------------------------------------------------------------------------------------------- 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 426134. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12068. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4239212E+04 (-0.2386203E+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 = 46005.78382401 -Hartree energ DENC = -76113.81396278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23191183 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00804899 eigenvalues EBANDS = -1926.04213903 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4239.21150144 eV energy without entropy = 4239.21955043 energy(sigma->0) = 4239.21418444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4667584E+04 (-0.4570609E+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 = 46005.78382401 -Hartree energ DENC = -76113.81396278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23191183 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02401280 eigenvalues EBANDS = -6593.65777849 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.37207623 eV energy without entropy = -428.39608903 energy(sigma->0) = -428.38008050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5140719E+03 (-0.5118350E+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 = 46005.78382401 -Hartree energ DENC = -76113.81396278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23191183 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02359876 eigenvalues EBANDS = -7107.72925208 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.44396386 eV energy without entropy = -942.46756262 energy(sigma->0) = -942.45183011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1225871E+02 (-0.1221326E+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 = 46005.78382401 -Hartree energ DENC = -76113.81396278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23191183 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02390749 eigenvalues EBANDS = -7119.98827005 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.70267310 eV energy without entropy = -954.72658059 energy(sigma->0) = -954.71064226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3962838E+00 (-0.3957453E+00) number of electron 560.0000121 magnetization augmentation part 51.8988597 magnetization Broyden mixing: rms(total) = 0.81111E+01 rms(broyden)= 0.81055E+01 rms(prec ) = 0.84232E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -76113.81396278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23191183 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02349701 eigenvalues EBANDS = -7120.38414342 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.09895695 eV energy without entropy = -955.12245396 energy(sigma->0) = -955.10678928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080191E+03 (-0.4699782E+02) number of electron 560.0000105 magnetization augmentation part 42.2650196 magnetization Broyden mixing: rms(total) = 0.37500E+01 rms(broyden)= 0.37477E+01 rms(prec ) = 0.37831E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1340 1.1340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77427.85314058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.00812698 PAW double counting = 45831.69680982 -45435.04972198 entropy T*S EENTRO = 0.01181786 eigenvalues EBANDS = -5758.39471592 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.07982882 eV energy without entropy = -847.09164668 energy(sigma->0) = -847.08376810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4704137E+00 (-0.1461750E+01) number of electron 560.0000105 magnetization augmentation part 41.5771177 magnetization Broyden mixing: rms(total) = 0.14571E+01 rms(broyden)= 0.14569E+01 rms(prec ) = 0.14856E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2763 1.2763 1.2763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77642.77177633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.12903935 PAW double counting = 65366.73480727 -64969.77727041 entropy T*S EENTRO = 0.01160151 eigenvalues EBANDS = -5554.43681153 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60941513 eV energy without entropy = -846.62101664 energy(sigma->0) = -846.61328230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3552114E+00 (-0.9653079E-01) number of electron 560.0000105 magnetization augmentation part 41.7923323 magnetization Broyden mixing: rms(total) = 0.59744E+00 rms(broyden)= 0.59742E+00 rms(prec ) = 0.61537E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5564 1.0839 1.0839 2.5014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77746.02324919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.03942410 PAW double counting = 75255.20589327 -74858.30146405 entropy T*S EENTRO = 0.01160161 eigenvalues EBANDS = -5454.68740451 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25420377 eV energy without entropy = -846.26580538 energy(sigma->0) = -846.25807097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.6995227E-01 (-0.4254117E-01) number of electron 560.0000105 magnetization augmentation part 41.7172080 magnetization Broyden mixing: rms(total) = 0.86687E-01 rms(broyden)= 0.86643E-01 rms(prec ) = 0.99392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5023 2.5155 1.0375 1.0375 1.4188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77879.89554787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.97359246 PAW double counting = 83132.26723229 -82735.92818870 entropy T*S EENTRO = 0.01160080 eigenvalues EBANDS = -5326.11393547 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18425149 eV energy without entropy = -846.19585229 energy(sigma->0) = -846.18811843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.3966647E-02 (-0.7008866E-02) number of electron 560.0000105 magnetization augmentation part 41.6735953 magnetization Broyden mixing: rms(total) = 0.57502E-01 rms(broyden)= 0.57471E-01 rms(prec ) = 0.68127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 2.5574 1.6938 1.0253 1.0253 0.6886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77907.64205085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54208309 PAW double counting = 82672.24791477 -82275.86827730 entropy T*S EENTRO = 0.01160015 eigenvalues EBANDS = -5298.97254971 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18028485 eV energy without entropy = -846.19188500 energy(sigma->0) = -846.18415156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.5636028E-02 (-0.6812367E-03) number of electron 560.0000105 magnetization augmentation part 41.6873354 magnetization Broyden mixing: rms(total) = 0.31986E-01 rms(broyden)= 0.31982E-01 rms(prec ) = 0.43554E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4838 2.4844 2.2978 1.0333 1.0333 1.0271 1.0271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77922.17421412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67236931 PAW double counting = 82466.83234813 -82070.36381929 entropy T*S EENTRO = 0.01160060 eigenvalues EBANDS = -5284.65392846 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17464882 eV energy without entropy = -846.18624942 energy(sigma->0) = -846.17851569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.5162685E-02 (-0.7776391E-03) number of electron 560.0000105 magnetization augmentation part 41.6878378 magnetization Broyden mixing: rms(total) = 0.12542E-01 rms(broyden)= 0.12528E-01 rms(prec ) = 0.23623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5060 2.9423 2.5134 1.1478 1.1478 0.9045 0.9432 0.9432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77944.37378402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82738245 PAW double counting = 82142.68414233 -81746.14574634 entropy T*S EENTRO = 0.01160200 eigenvalues EBANDS = -5262.67407754 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.16948613 eV energy without entropy = -846.18108813 energy(sigma->0) = -846.17335346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.3119037E-04 (-0.4879500E-03) number of electron 560.0000105 magnetization augmentation part 41.6933725 magnetization Broyden mixing: rms(total) = 0.14693E-01 rms(broyden)= 0.14687E-01 rms(prec ) = 0.19807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5125 3.1597 2.5363 1.1661 1.1661 1.1501 1.1501 0.8860 0.8860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77961.35462337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91349961 PAW double counting = 82057.61885444 -81661.03027426 entropy T*S EENTRO = 0.01160349 eigenvalues EBANDS = -5245.82950985 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.16945494 eV energy without entropy = -846.18105843 energy(sigma->0) = -846.17332277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3151622E-02 (-0.3339040E-03) number of electron 560.0000105 magnetization augmentation part 41.6914932 magnetization Broyden mixing: rms(total) = 0.10192E-01 rms(broyden)= 0.10183E-01 rms(prec ) = 0.13549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6447 3.6786 2.4485 2.4485 1.1317 1.1317 0.9696 0.9696 1.0117 1.0117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77972.19688052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95225503 PAW double counting = 82106.78905775 -81710.19984711 entropy T*S EENTRO = 0.01160408 eigenvalues EBANDS = -5235.02979079 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17260656 eV energy without entropy = -846.18421064 energy(sigma->0) = -846.17647459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.5267069E-02 (-0.1465581E-03) number of electron 560.0000105 magnetization augmentation part 41.6902157 magnetization Broyden mixing: rms(total) = 0.41120E-02 rms(broyden)= 0.41055E-02 rms(prec ) = 0.57576E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7608 5.1804 2.7950 2.4749 1.0795 1.0795 1.1120 1.1120 0.9210 0.9266 0.9266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77984.33602445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98826118 PAW double counting = 82221.25431985 -81824.67268194 entropy T*S EENTRO = 0.01160623 eigenvalues EBANDS = -5222.92434951 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17787363 eV energy without entropy = -846.18947986 energy(sigma->0) = -846.18174238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2242951E-02 (-0.6016073E-04) number of electron 560.0000105 magnetization augmentation part 41.6877520 magnetization Broyden mixing: rms(total) = 0.37946E-02 rms(broyden)= 0.37926E-02 rms(prec ) = 0.44459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6931 5.4544 2.7721 2.4729 1.0132 1.0132 1.1043 1.1043 0.8972 0.8972 0.9474 0.9474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77989.00551915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99799330 PAW double counting = 82220.85491417 -81824.27850700 entropy T*S EENTRO = 0.01160689 eigenvalues EBANDS = -5218.26159979 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18011658 eV energy without entropy = -846.19172347 energy(sigma->0) = -846.18398555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.9564261E-03 (-0.1440688E-04) number of electron 560.0000105 magnetization augmentation part 41.6885229 magnetization Broyden mixing: rms(total) = 0.23894E-02 rms(broyden)= 0.23886E-02 rms(prec ) = 0.29492E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7603 5.8587 2.7622 2.4587 1.4877 1.4877 1.1106 1.1106 0.9740 0.9740 0.9186 0.9905 0.9905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77989.66523993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.99152523 PAW double counting = 82208.04251870 -81811.46442086 entropy T*S EENTRO = 0.01160680 eigenvalues EBANDS = -5217.59805795 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18107301 eV energy without entropy = -846.19267981 energy(sigma->0) = -846.18494194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.1097373E-02 (-0.4604580E-05) number of electron 560.0000105 magnetization augmentation part 41.6886030 magnetization Broyden mixing: rms(total) = 0.10695E-02 rms(broyden)= 0.10688E-02 rms(prec ) = 0.15111E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8759 7.1552 3.2067 2.5185 2.3526 0.9591 0.9591 1.1762 1.1762 0.8594 1.0175 1.0175 0.9943 0.9943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77990.42804635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98813849 PAW double counting = 82197.77877313 -81801.20212951 entropy T*S EENTRO = 0.01160687 eigenvalues EBANDS = -5216.83150802 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18217038 eV energy without entropy = -846.19377726 energy(sigma->0) = -846.18603934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2508 total energy-change (2. order) :-0.6576496E-03 (-0.3274775E-05) number of electron 560.0000105 magnetization augmentation part 41.6887727 magnetization Broyden mixing: rms(total) = 0.89135E-03 rms(broyden)= 0.89100E-03 rms(prec ) = 0.10458E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8691 7.3279 3.2503 2.5223 2.4313 1.3209 1.3209 0.9893 0.9893 1.1078 1.0562 1.0562 0.9547 0.9199 0.9199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77991.00665997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98433724 PAW double counting = 82194.09309535 -81797.51750417 entropy T*S EENTRO = 0.01160702 eigenvalues EBANDS = -5216.24869850 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18282803 eV energy without entropy = -846.19443505 energy(sigma->0) = -846.18669704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2589 total energy-change (2. order) :-0.1384974E-03 (-0.2830440E-05) number of electron 560.0000105 magnetization augmentation part 41.6887185 magnetization Broyden mixing: rms(total) = 0.69006E-03 rms(broyden)= 0.68906E-03 rms(prec ) = 0.78319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8279 7.4919 3.3446 2.6289 2.4408 1.1707 1.1707 1.1078 1.1078 0.9179 0.9179 0.9657 1.1037 1.1037 0.9734 0.9734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77991.03702857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98557423 PAW double counting = 82193.41178652 -81796.83562718 entropy T*S EENTRO = 0.01160712 eigenvalues EBANDS = -5216.22027365 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18296653 eV energy without entropy = -846.19457365 energy(sigma->0) = -846.18683557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.5558114E-04 (-0.4813311E-06) number of electron 560.0000105 magnetization augmentation part 41.6888475 magnetization Broyden mixing: rms(total) = 0.37877E-03 rms(broyden)= 0.37860E-03 rms(prec ) = 0.45524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8766 7.7625 3.7804 2.7138 2.4485 1.5481 1.5481 1.1256 1.1256 0.9884 0.9884 1.0959 1.0797 1.0797 0.8630 0.9387 0.9387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77991.03852774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98489610 PAW double counting = 82192.75599877 -81796.17926371 entropy T*S EENTRO = 0.01160711 eigenvalues EBANDS = -5216.21872764 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18302211 eV energy without entropy = -846.19462922 energy(sigma->0) = -846.18689115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.5523159E-04 (-0.4070288E-06) number of electron 560.0000105 magnetization augmentation part 41.6887906 magnetization Broyden mixing: rms(total) = 0.21780E-03 rms(broyden)= 0.21757E-03 rms(prec ) = 0.25713E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9008 8.1299 4.4222 2.8695 2.4935 1.7730 1.0414 1.0414 0.9817 0.9817 1.3217 1.3217 1.1697 1.0323 1.0323 0.8982 0.8982 0.9052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77991.06314484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98600107 PAW double counting = 82193.37082358 -81796.79373202 entropy T*S EENTRO = 0.01160715 eigenvalues EBANDS = -5216.19562727 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18307734 eV energy without entropy = -846.19468449 energy(sigma->0) = -846.18694639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1187038E-04 (-0.2303626E-06) number of electron 560.0000105 magnetization augmentation part 41.6887255 magnetization Broyden mixing: rms(total) = 0.22735E-03 rms(broyden)= 0.22726E-03 rms(prec ) = 0.24797E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8936 8.1438 4.6650 2.9087 2.5139 2.0022 1.1742 1.1742 1.3655 1.3655 0.9884 0.9884 1.0658 1.0658 1.0671 1.0378 0.8677 0.8677 0.8236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77991.07284077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98666987 PAW double counting = 82193.60015712 -81797.02291557 entropy T*S EENTRO = 0.01160716 eigenvalues EBANDS = -5216.18676201 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18308921 eV energy without entropy = -846.19469637 energy(sigma->0) = -846.18695827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.3301786E-05 (-0.1176118E-06) number of electron 560.0000105 magnetization augmentation part 41.6887255 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46005.78382401 -Hartree energ DENC = -77991.06900821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98662665 PAW double counting = 82194.04522621 -81797.46796176 entropy T*S EENTRO = 0.01160716 eigenvalues EBANDS = -5216.19057756 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18309251 eV energy without entropy = -846.19469967 energy(sigma->0) = -846.18696157 -------------------------------------------------------------------------------------------------------- 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 -90.2080 2 -90.2498 3 -90.0476 4 -89.9912 5 -89.9179 6 -90.2150 7 -90.2426 8 -90.0953 9 -90.1933 10 -90.0400 11 -89.9705 12 -90.2825 13 -90.2046 14 -90.1435 15 -90.3560 16 -90.2261 17 -90.9417 18 -90.0046 19 -90.2693 20 -90.1836 21 -90.2541 22 -90.1425 23 -90.1220 24 -90.3751 25 -89.9893 26 -90.4259 27 -90.1812 28 -91.1014 29 -90.5601 30 -90.3147 31 -90.1515 32 -75.5034 33 -76.1855 34 -76.1229 35 -75.8816 36 -76.5155 37 -76.0016 38 -76.1166 39 -75.7118 40 -76.0774 41 -76.1996 42 -76.0845 43 -75.5815 44 -76.1209 45 -76.1343 46 -76.1217 47 -76.4423 48 -75.5282 49 -75.8722 50 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-0.223376 1.07195 8.73013 3.43572 0.002764 -0.002136 0.050459 0.82611 8.53496 10.86184 0.251921 -0.168240 0.026913 3.47007 8.49364 5.35472 -0.007228 -0.041950 -0.005687 3.34297 8.19667 12.62404 -0.187836 -0.114099 0.240046 6.05402 1.68671 9.06180 0.036547 -0.048707 -0.142706 8.43817 0.96283 7.22206 0.078167 -0.018682 -0.026490 7.88753 1.21373 14.47371 0.047247 0.027149 0.036160 5.77992 3.59475 3.48153 0.052449 -0.013929 0.064098 5.81259 4.13731 10.80144 -0.175772 0.857541 -0.221118 8.21829 3.38571 5.37797 0.024829 0.041644 -0.003476 8.13423 3.44562 12.55825 0.004201 0.003817 0.067102 6.12592 6.61369 9.02469 -0.052513 -0.057407 0.181996 8.50051 5.89070 7.14882 0.065053 0.033273 0.104206 7.91409 6.42497 15.31892 -0.113631 -0.099301 -0.054779 5.85112 8.47203 3.45956 0.038864 0.000229 0.080895 5.71534 9.01134 10.85393 0.345158 -0.653060 0.516381 8.31669 8.28469 5.30648 -0.000343 0.005811 -0.027680 8.15069 8.33966 12.78162 0.037056 -0.024765 0.009443 9.38158 3.78644 15.25226 0.055242 -0.085456 -0.001029 5.24181 2.21641 15.27606 -0.026631 0.169426 0.058787 5.62409 5.01053 16.78253 0.435221 -0.134210 0.147182 0.66226 0.16681 2.42295 -0.009948 -0.011518 -0.011264 0.75887 0.29854 10.27441 -0.099278 0.019553 -0.094383 2.90234 2.36454 6.28998 0.002076 0.026050 -0.001521 2.93953 1.81622 12.93520 0.034094 -0.020460 -0.081496 1.46938 2.63659 2.52250 0.010107 0.029395 -0.018269 1.48663 2.71351 9.72389 -0.014654 -0.195389 -0.141529 4.03951 4.78911 6.27773 0.020836 -0.094288 -0.045425 3.44395 4.26823 13.92112 -0.012252 0.187116 0.139495 4.49760 3.02877 4.31449 0.042389 -0.020788 -0.027303 4.33448 3.67200 11.26242 -0.272495 -0.670097 0.931479 2.13493 4.26225 4.55615 -0.054474 0.021832 -0.017666 1.90268 3.96800 12.03148 0.065821 -0.070882 -0.038731 2.56977 0.70314 8.34894 0.047300 -0.005071 -0.054026 1.46193 0.70438 14.93911 0.097698 -0.056610 -0.132741 0.10127 1.42851 7.87645 -0.050258 0.020578 -0.065124 8.74536 2.25014 15.42897 -0.051569 0.058502 -0.040768 0.45962 5.08884 2.57202 -0.005451 -0.000236 -0.003635 0.65559 5.15467 10.10537 -0.261453 0.182380 -0.482999 2.96912 7.25033 6.28584 -0.015887 0.068127 -0.047324 3.68181 6.71266 13.17851 -0.102088 -0.032872 0.098669 1.58035 7.44972 2.50044 0.007780 -0.014253 -0.015312 1.36834 7.60243 9.65692 -0.026045 0.107433 -0.014358 4.07443 9.68731 6.28742 0.020686 -0.047326 -0.015084 3.65533 9.20775 13.85981 -0.072163 -0.047371 -0.021959 4.60886 7.90561 4.34981 0.031565 0.003407 -0.013111 4.25067 8.49844 11.33230 0.389259 0.180302 -0.488777 2.24022 9.12930 4.50392 -0.039725 0.024742 -0.013359 1.78799 8.42117 12.17420 0.105974 0.036676 0.048405 2.66471 5.64461 8.39878 0.076181 0.021153 -0.103723 0.24468 6.27738 7.66230 -0.028282 0.060290 -0.112084 8.96819 5.25542 15.91358 0.095873 0.018228 -0.045557 5.40179 9.64412 2.45033 0.004941 -0.013278 -0.020832 5.57307 0.80063 10.34514 0.070952 -0.030073 0.205754 7.93010 1.91788 6.01076 -0.029347 0.041420 0.001967 7.61875 1.96230 13.03364 -0.011586 0.015096 0.022555 6.30340 2.32626 2.53849 -0.015452 0.014052 -0.015014 6.38445 3.18246 9.61212 0.059838 -0.083213 0.150155 8.53081 4.35370 6.64493 -0.011441 -0.108853 -0.074535 8.96541 4.17939 13.72334 -0.022249 0.036655 0.082966 9.46665 3.22759 4.35691 0.072530 -0.026065 -0.038940 9.18737 3.20005 11.41404 1.124281 -0.348559 -1.821452 6.94432 3.96806 4.55966 -0.064414 0.016186 -0.025100 6.85012 4.26151 12.04744 0.035786 -0.013848 0.039779 7.35881 0.96868 8.43178 -0.076298 0.022849 0.042067 6.47131 1.08112 15.30538 0.092913 -0.153259 -0.002675 4.91743 1.83061 7.91856 0.047840 0.010062 0.045762 3.81477 1.47389 15.52022 -0.027388 0.041078 0.027578 5.36508 4.78358 2.47861 -0.008459 0.010055 -0.040316 5.69316 5.66081 10.26478 -0.221455 0.068497 -0.377762 8.01512 6.79763 5.89224 -0.033096 0.056800 -0.036305 8.07668 7.00195 13.75545 -0.017593 -0.001972 -0.012683 6.34351 7.18914 2.52059 0.007980 0.007318 -0.018582 6.28342 8.11344 9.62901 -0.024158 0.093883 -0.112221 8.63301 9.22321 6.59846 0.007684 -0.044715 -0.019372 8.57096 9.53691 13.93962 -0.031318 0.090742 0.001731 9.56397 8.15141 4.28599 0.081257 -0.023265 -0.026617 9.09184 8.09275 11.38789 -0.990401 0.342216 2.078875 7.04670 8.88143 4.49138 -0.080525 0.045212 -0.043471 6.71697 8.83931 12.16027 0.074725 -0.021965 0.082145 7.52852 6.07982 8.43060 -0.008020 -0.014603 -0.047395 6.45167 5.74430 15.51591 -0.161764 0.172095 0.009766 5.03364 6.65883 7.83177 -0.021593 0.016709 -0.088338 4.00480 5.84920 15.81821 -0.280356 0.175845 -0.056379 5.32945 3.44617 16.30809 -0.101986 0.031745 -0.054359 5.26765 2.68199 13.68486 -0.108141 0.050605 -0.039147 8.14208 7.64638 16.39019 0.069970 0.055037 0.054044 1.16953 3.59038 15.76532 -0.039813 0.025740 -0.013990 1.63488 6.34078 14.71725 0.111464 -0.097899 0.062136 6.80491 4.71822 17.94041 0.279594 -0.026980 0.136662 4.58175 5.72065 17.94164 -0.039145 0.027860 0.078426 0.96997 1.11061 2.51920 0.001813 -0.015813 -0.005978 1.91101 2.92067 1.70578 0.005920 -0.015911 0.007127 0.89969 5.98315 2.57297 0.006619 0.002310 -0.000151 2.01151 7.69841 1.66639 -0.002091 -0.011400 0.024839 5.73694 0.83651 2.53741 0.005118 -0.010991 -0.021082 6.67964 2.59178 1.68331 0.003219 -0.010947 0.008915 5.73957 5.70577 2.54378 0.014131 0.012503 -0.000991 6.73312 7.44186 1.66745 0.008942 -0.017979 0.018658 5.96016 2.22423 13.15740 0.000018 0.024737 0.034955 0.78820 0.14793 14.50133 -0.038511 0.019591 0.041605 7.50520 8.37570 16.30768 0.043712 0.092104 0.075490 1.44035 2.64733 15.79574 -0.013523 0.088491 -0.003355 1.14176 5.97433 15.47793 0.041877 0.044505 -0.075938 7.65138 5.18295 17.88440 0.126866 -0.024928 -0.118698 5.00063 5.88974 18.79919 0.197353 -0.221532 0.015846 3.70931 6.27765 16.67959 -0.081330 -0.207567 -0.604400 ----------------------------------------------------------------------------------- total drift: 0.064687 0.038882 0.016551 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.1830925141 eV energy without entropy= -846.1946996716 energy(sigma->0) = -846.18696157 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.501 2.116 4 0.627 0.982 0.503 2.113 5 0.625 0.999 0.532 2.155 6 0.619 0.975 0.509 2.103 7 0.606 0.932 0.478 2.015 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.626 0.976 0.493 2.094 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.517 2.119 13 0.619 0.975 0.508 2.102 14 0.625 0.993 0.522 2.141 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.618 0.946 0.471 2.035 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.131 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.938 0.462 2.018 25 0.629 0.983 0.500 2.112 26 0.616 0.969 0.505 2.090 27 0.617 0.981 0.518 2.116 28 0.597 0.882 0.424 1.903 29 0.622 0.955 0.474 2.051 30 0.622 0.968 0.491 2.081 31 0.594 0.888 0.436 1.919 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 4.227 35 1.235 2.979 0.006 4.220 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 1.236 3.002 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.985 0.005 4.223 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.240 2.966 0.010 4.216 46 1.230 3.005 0.005 4.240 47 1.237 2.961 0.006 4.203 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 1.237 2.988 0.006 4.231 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 2.986 0.007 4.233 56 1.235 2.991 0.006 4.231 57 1.233 3.007 0.005 4.245 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.231 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.240 2.952 0.006 4.198 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.242 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.001 0.005 4.239 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 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.004 0.005 4.241 76 1.239 2.956 0.006 4.201 77 1.231 3.005 0.005 4.241 78 1.243 2.975 0.007 4.225 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.228 2.962 0.004 4.195 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 2.999 0.005 4.236 86 1.233 2.946 0.005 4.183 87 1.229 3.009 0.004 4.242 88 1.238 2.951 0.005 4.195 89 1.233 2.995 0.005 4.233 90 1.229 2.983 0.004 4.216 91 1.231 3.007 0.005 4.244 92 1.238 2.972 0.006 4.216 93 1.231 3.007 0.005 4.242 94 1.237 2.988 0.008 4.233 95 1.227 2.995 0.004 4.226 96 1.245 2.980 0.010 4.235 97 1.245 2.953 0.011 4.209 98 1.245 2.956 0.011 4.212 99 1.244 2.957 0.010 4.211 100 1.243 2.958 0.010 4.210 101 1.245 2.950 0.011 4.206 102 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 0.153 0.006 0.000 0.159 113 0.147 0.006 0.000 0.153 114 0.149 0.006 0.000 0.155 115 0.155 0.006 0.000 0.161 116 0.155 0.006 0.000 0.161 117 0.136 0.006 0.000 0.142 -------------------------------------------------- tot 108.08 239.23 16.06 363.37 total amount of memory used by VASP MPI-rank0 426134. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12068. 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): 1052.200 User time (sec): 860.503 System time (sec): 191.697 Elapsed time (sec): 1052.802 Maximum memory used (kb): 944024. Average memory used (kb): N/A Minor page faults: 312137 Major page faults: 0 Voluntary context switches: 22606