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 00:18:09 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 0.303 0.088 0.609- 55 1.62 45 1.63 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 1.60 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 0.343 0.348 0.537- 43 1.64 35 1.65 39 1.66 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 0.323 0.596 0.617- 39 1.62 99 1.63 51 1.64 94 1.71 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 0.840 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 0.814 0.122 0.617- 66 1.64 47 1.65 76 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 0.816 0.656 0.652- 97 1.64 92 1.66 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 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.68 30 0.543 0.216 0.651- 95 1.63 78 1.63 96 1.66 76 1.68 31 0.580 0.512 0.713- 100 1.68 95 1.71 92 1.72 101 2.10 94 2.16 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 0.303 0.187 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 0.357 0.441 0.596- 10 1.62 7 1.66 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 0.407 0.514- 5 1.60 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 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 0.377 0.687 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 0.944 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 0.184 0.865 0.520- 14 1.63 12 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 0.927 0.540 0.679- 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 0.514- 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 1.68 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.393 0.149 0.663- 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 0.832 0.719 0.586- 28 1.65 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 0.886 0.978 0.594- 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 0.666 0.577 0.655- 24 1.66 31 1.72 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.400 0.618 0.682- 117 1.00 10 1.71 31 2.16 95 0.562 0.343 0.695- 30 1.63 31 1.71 96 0.542 0.271 0.584- 110 0.98 30 1.66 97 0.830 0.780 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.63 99 0.165 0.647 0.625- 114 0.98 10 1.63 100 0.696 0.478 0.764- 115 0.97 31 1.68 101 0.461 0.619 0.773- 116 1.02 31 2.10 102 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 0.615 0.229 0.561- 96 0.98 111 0.082 0.015 0.619- 45 0.98 112 0.768 0.858 0.695- 97 0.97 113 0.148 0.269 0.674- 98 0.98 114 0.117 0.614 0.659- 99 0.98 115 0.785 0.522 0.769- 100 0.97 116 0.511 0.596 0.810- 101 1.02 117 0.376 0.666 0.719- 94 1.00 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 0.303042890 0.088460000 0.609000980 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342812480 0.348270790 0.536930160 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.323074020 0.596194150 0.617154750 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342581750 0.839953150 0.538972050 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.813741240 0.121741690 0.616723560 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834879580 0.353190150 0.536075280 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.816498160 0.656278520 0.651680320 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.838151890 0.855980960 0.544868200 0.964628880 0.387468000 0.650746330 0.543452140 0.215903400 0.650798730 0.579737420 0.511744300 0.713026980 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.303307350 0.187397510 0.552427400 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.356965210 0.441092310 0.596043300 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195277710 0.406682640 0.513938430 0.263719420 0.072158670 0.356370560 0.151270370 0.072263810 0.637303760 0.010392970 0.146599630 0.336202620 0.896386250 0.230579800 0.658092170 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.376647360 0.687187680 0.562626750 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374509070 0.943856550 0.591633920 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183775110 0.865456270 0.519629610 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.926785520 0.540107470 0.678580390 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.783302880 0.200207320 0.555953060 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919296900 0.428741350 0.585929380 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.702742200 0.436224010 0.514467360 0.755190000 0.099409530 0.359906590 0.668072510 0.096875220 0.651044430 0.504645980 0.187864810 0.338000330 0.393085570 0.148505920 0.662505500 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.832106960 0.718542030 0.585600390 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.886129920 0.978241740 0.593518800 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.690137600 0.907345170 0.519187860 0.772605710 0.623934630 0.359856240 0.666155330 0.576840460 0.654874890 0.516571310 0.683355240 0.334295690 0.399915850 0.618172970 0.682336760 0.562270010 0.342570020 0.695309330 0.542178360 0.270896270 0.583908930 0.829916890 0.780100210 0.698923600 0.121283330 0.365903550 0.672935080 0.164917460 0.646721080 0.625294330 0.696284270 0.477680990 0.763805860 0.460621620 0.619324010 0.772908430 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 0.614760000 0.228789420 0.560565100 0.081664920 0.015300270 0.618964090 0.768188580 0.858037360 0.695002460 0.148052350 0.268893050 0.674398570 0.116532760 0.614022500 0.659141730 0.784887220 0.521760410 0.769130040 0.510531600 0.596479070 0.809958540 0.376474360 0.665643490 0.718664810 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 0.30304289 0.08846000 0.60900098 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34281248 0.34827079 0.53693016 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32307402 0.59619415 0.61715475 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34258175 0.83995315 0.53897205 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81374124 0.12174169 0.61672356 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83487958 0.35319015 0.53607528 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81649816 0.65627852 0.65168032 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83815189 0.85598096 0.54486820 0.96462888 0.38746800 0.65074633 0.54345214 0.21590340 0.65079873 0.57973742 0.51174430 0.71302698 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30330735 0.18739751 0.55242740 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35696521 0.44109231 0.59604330 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19527771 0.40668264 0.51393843 0.26371942 0.07215867 0.35637056 0.15127037 0.07226381 0.63730376 0.01039297 0.14659963 0.33620262 0.89638625 0.23057980 0.65809217 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37664736 0.68718768 0.56262675 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37450907 0.94385655 0.59163392 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18377511 0.86545627 0.51962961 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92678552 0.54010747 0.67858039 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78330288 0.20020732 0.55595306 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91929690 0.42874135 0.58592938 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70274220 0.43622401 0.51446736 0.75519000 0.09940953 0.35990659 0.66807251 0.09687522 0.65104443 0.50464598 0.18786481 0.33800033 0.39308557 0.14850592 0.66250550 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.83210696 0.71854203 0.58560039 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88612992 0.97824174 0.59351880 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.69013760 0.90734517 0.51918786 0.77260571 0.62393463 0.35985624 0.66615533 0.57684046 0.65487489 0.51657131 0.68335524 0.33429569 0.39991585 0.61817297 0.68233676 0.56227001 0.34257002 0.69530933 0.54217836 0.27089627 0.58390893 0.82991689 0.78010021 0.69892360 0.12128333 0.36590355 0.67293508 0.16491746 0.64672108 0.62529433 0.69628427 0.47768099 0.76380586 0.46062162 0.61932401 0.77290843 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 0.61476000 0.22878942 0.56056510 0.08166492 0.01530027 0.61896409 0.76818858 0.85803736 0.69500246 0.14805235 0.26889305 0.67439857 0.11653276 0.61402250 0.65914173 0.78488722 0.52176041 0.76913004 0.51053160 0.59647907 0.80995854 0.37647436 0.66564349 0.71866481 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95294689 0.86198255 14.26748008 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.34047451 3.39366202 12.57902797 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.14813663 5.80950658 14.45850399 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33822620 8.18477228 12.62686472 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.92935504 1.18628998 14.44840221 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13533379 3.44159784 12.55900012 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.95621935 6.39498791 15.26735800 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.16722022 8.34095239 12.76499783 9.39965249 3.77561218 15.24547678 5.29557156 2.10383182 15.24670439 5.64914694 4.98660022 16.70456792 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.95552388 1.82606130 12.94209235 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.47838324 4.29814462 13.96391170 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90284850 3.96284578 12.04038508 2.56976642 0.70313717 8.34893544 1.47402689 0.70416169 14.93054855 0.10127243 1.42851371 7.87644740 8.73467446 2.24684336 15.41757277 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.67017240 6.69617665 13.18103946 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64933622 9.19724026 13.86061015 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.79076348 8.43328284 12.17371622 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 9.03089468 5.26298002 15.89756423 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.63275392 1.95088419 13.02469038 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.95792317 4.17779291 13.72696602 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.84774487 4.25070635 12.05277668 7.35881302 0.96867827 8.43177642 6.50991232 0.94398314 15.25246057 4.91743192 1.83061483 7.91856357 3.83035158 1.44708921 15.52096685 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.10831649 7.00170347 13.71925854 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.63473350 9.53230055 13.90476852 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72492162 8.84146169 12.16336704 7.52851727 6.07981869 8.43059684 6.49123071 5.62091803 15.34219936 5.03363615 6.65883213 7.83177245 3.89690802 6.02367524 15.98556727 5.47893890 3.33811190 16.28948448 5.28315944 2.63969994 13.67963156 8.08697575 7.60154608 16.37415845 1.18182358 3.56548128 15.76530772 1.60700850 6.30185715 14.64919547 6.78481674 4.65467642 17.89419927 4.48844446 6.03489134 18.10745137 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 5.99041816 2.22939732 13.13273978 0.79576911 0.14909073 14.50089263 7.48547534 8.36099061 16.28229523 1.44266948 2.62017992 15.79959389 1.13553250 5.98323173 15.44216153 7.64819224 5.08420040 18.01893246 4.97478328 5.81228293 18.97544949 3.66848664 6.48624317 16.83664920 -------------------------------------------------------------------------------------------------------- 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 426132. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12066. 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) : 0.4226523E+04 (-0.2384787E+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 = 45930.13141624 -Hartree energ DENC = -76059.05377215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.05089082 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01585511 eigenvalues EBANDS = -1916.68168660 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.52261982 eV energy without entropy = 4226.50676471 energy(sigma->0) = 4226.51733478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4652682E+04 (-0.4555989E+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 = 45930.13141624 -Hartree energ DENC = -76059.05377215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.05089082 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02046887 eigenvalues EBANDS = -6569.36822221 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.15930202 eV energy without entropy = -426.17977089 energy(sigma->0) = -426.16612498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5142632E+03 (-0.5119210E+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 = 45930.13141624 -Hartree energ DENC = -76059.05377215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.05089082 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01165124 eigenvalues EBANDS = -7083.62256203 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -940.42245948 eV energy without entropy = -940.43411072 energy(sigma->0) = -940.42634322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1236390E+02 (-0.1231816E+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 = 45930.13141624 -Hartree energ DENC = -76059.05377215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.05089082 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01163637 eigenvalues EBANDS = -7095.98644853 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.78636084 eV energy without entropy = -952.79799721 energy(sigma->0) = -952.79023963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4016125E+00 (-0.4011081E+00) number of electron 560.0000504 magnetization augmentation part 51.8498012 magnetization Broyden mixing: rms(total) = 0.80777E+01 rms(broyden)= 0.80721E+01 rms(prec ) = 0.83911E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -76059.05377215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.05089082 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01163483 eigenvalues EBANDS = -7096.38805948 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.18797334 eV energy without entropy = -953.19960817 energy(sigma->0) = -953.19185161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1077514E+03 (-0.4708620E+02) number of electron 560.0000428 magnetization augmentation part 42.1518930 magnetization Broyden mixing: rms(total) = 0.37367E+01 rms(broyden)= 0.37344E+01 rms(prec ) = 0.37694E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1267 1.1267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77366.33243103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.73011538 PAW double counting = 45630.30319847 -45233.51576297 entropy T*S EENTRO = 0.01159891 eigenvalues EBANDS = -5741.48187570 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.43656970 eV energy without entropy = -845.44816861 energy(sigma->0) = -845.44043601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4292939E+00 (-0.1433127E+01) number of electron 560.0000425 magnetization augmentation part 41.5157044 magnetization Broyden mixing: rms(total) = 0.14571E+01 rms(broyden)= 0.14569E+01 rms(prec ) = 0.14853E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2702 1.2702 1.2702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77571.50414043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.34812788 PAW double counting = 64780.01351968 -64382.77065358 entropy T*S EENTRO = 0.01258075 eigenvalues EBANDS = -5546.95529728 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.00727575 eV energy without entropy = -845.01985650 energy(sigma->0) = -845.01146934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3334781E+00 (-0.9219518E-01) number of electron 560.0000426 magnetization augmentation part 41.7053660 magnetization Broyden mixing: rms(total) = 0.60100E+00 rms(broyden)= 0.60098E+00 rms(prec ) = 0.61845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5545 1.0816 1.0816 2.5004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77673.28921269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.34143220 PAW double counting = 74568.11747456 -74170.94459007 entropy T*S EENTRO = 0.01182951 eigenvalues EBANDS = -5448.75931839 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.67379764 eV energy without entropy = -844.68562715 energy(sigma->0) = -844.67774081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.5017794E-01 (-0.4183166E-01) number of electron 560.0000425 magnetization augmentation part 41.6433041 magnetization Broyden mixing: rms(total) = 0.87805E-01 rms(broyden)= 0.87762E-01 rms(prec ) = 0.99550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4938 2.5080 1.0352 1.0352 1.3969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77802.11524630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.12511405 PAW double counting = 82346.86066775 -81950.20239105 entropy T*S EENTRO = 0.01176245 eigenvalues EBANDS = -5325.15211383 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.62361970 eV energy without entropy = -844.63538215 energy(sigma->0) = -844.62754052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.1697500E-02 (-0.6965396E-02) number of electron 560.0000425 magnetization augmentation part 41.5992810 magnetization Broyden mixing: rms(total) = 0.56893E-01 rms(broyden)= 0.56858E-01 rms(prec ) = 0.66716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3997 2.5585 1.6835 1.0218 1.0218 0.7128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77828.46082644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.70179382 PAW double counting = 81885.40295674 -81488.71960138 entropy T*S EENTRO = 0.01213093 eigenvalues EBANDS = -5299.40696310 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.62192220 eV energy without entropy = -844.63405312 energy(sigma->0) = -844.62596584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.4316809E-02 (-0.7512387E-03) number of electron 560.0000425 magnetization augmentation part 41.6111179 magnetization Broyden mixing: rms(total) = 0.32109E-01 rms(broyden)= 0.32105E-01 rms(prec ) = 0.42613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.4834 2.2602 1.0230 1.0230 1.0238 1.0238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77842.61099630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.85639569 PAW double counting = 81703.02877163 -81306.26176043 entropy T*S EENTRO = 0.01205433 eigenvalues EBANDS = -5285.49065754 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.61760539 eV energy without entropy = -844.62965972 energy(sigma->0) = -844.62162350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.3759347E-02 (-0.7310914E-03) number of electron 560.0000425 magnetization augmentation part 41.6114507 magnetization Broyden mixing: rms(total) = 0.12443E-01 rms(broyden)= 0.12430E-01 rms(prec ) = 0.22966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5010 2.9389 2.5079 1.1419 1.1419 0.9038 0.9362 0.9362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77862.18898282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.99796824 PAW double counting = 81387.71648706 -80990.88543635 entropy T*S EENTRO = 0.01198239 eigenvalues EBANDS = -5266.11445179 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.61384604 eV energy without entropy = -844.62582844 energy(sigma->0) = -844.61784017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2177471E-03 (-0.4049701E-03) number of electron 560.0000425 magnetization augmentation part 41.6166081 magnetization Broyden mixing: rms(total) = 0.13675E-01 rms(broyden)= 0.13668E-01 rms(prec ) = 0.18738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 3.0165 2.5280 1.0998 1.0998 1.1483 1.1483 0.8916 0.8916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77878.16528868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.08914058 PAW double counting = 81294.93711826 -80898.05654374 entropy T*S EENTRO = 0.01205952 eigenvalues EBANDS = -5250.27913696 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.61406379 eV energy without entropy = -844.62612331 energy(sigma->0) = -844.61808363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2670912E-02 (-0.2613792E-03) number of electron 560.0000425 magnetization augmentation part 41.6151910 magnetization Broyden mixing: rms(total) = 0.94198E-02 rms(broyden)= 0.94117E-02 rms(prec ) = 0.13259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4956 3.3100 2.5123 1.6868 1.0059 1.0059 1.0621 0.8985 0.9897 0.9897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77886.38159520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.11790611 PAW double counting = 81345.31047577 -80948.43158893 entropy T*S EENTRO = 0.01208681 eigenvalues EBANDS = -5242.09260649 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.61673470 eV energy without entropy = -844.62882151 energy(sigma->0) = -844.62076364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.3544827E-02 (-0.6920453E-04) number of electron 560.0000425 magnetization augmentation part 41.6146404 magnetization Broyden mixing: rms(total) = 0.45214E-02 rms(broyden)= 0.45182E-02 rms(prec ) = 0.72239E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7158 4.9170 2.8009 2.4900 1.0435 1.0435 1.0863 1.0863 0.8650 0.9127 0.9127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77895.47695331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.15041886 PAW double counting = 81396.14578396 -80999.26486861 entropy T*S EENTRO = 0.01209792 eigenvalues EBANDS = -5233.03534557 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.62027953 eV energy without entropy = -844.63237744 energy(sigma->0) = -844.62431217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3983653E-02 (-0.9458964E-04) number of electron 560.0000425 magnetization augmentation part 41.6126044 magnetization Broyden mixing: rms(total) = 0.39945E-02 rms(broyden)= 0.39916E-02 rms(prec ) = 0.46311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7643 5.7293 2.8094 2.4616 1.4583 1.0501 1.0501 1.0176 1.0176 1.0183 0.8626 0.9324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77903.98716510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.16979602 PAW double counting = 81454.80295124 -81057.92999450 entropy T*S EENTRO = 0.01208970 eigenvalues EBANDS = -5224.54052776 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.62426318 eV energy without entropy = -844.63635288 energy(sigma->0) = -844.62829308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1444665E-02 (-0.3528122E-04) number of electron 560.0000425 magnetization augmentation part 41.6121438 magnetization Broyden mixing: rms(total) = 0.25018E-02 rms(broyden)= 0.24989E-02 rms(prec ) = 0.29256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6974 5.9785 2.8070 2.4504 1.6704 1.0490 1.0490 1.0116 1.0116 0.9659 0.9659 0.8235 0.5853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77905.37262532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.16663999 PAW double counting = 81427.92097096 -81031.04875960 entropy T*S EENTRO = 0.01209591 eigenvalues EBANDS = -5223.15261702 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.62570785 eV energy without entropy = -844.63780376 energy(sigma->0) = -844.62973982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2382 total energy-change (2. order) :-0.4646023E-03 (-0.3053471E-05) number of electron 560.0000425 magnetization augmentation part 41.6124323 magnetization Broyden mixing: rms(total) = 0.19383E-02 rms(broyden)= 0.19381E-02 rms(prec ) = 0.22710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7924 6.7426 2.8285 2.4888 2.2053 1.1348 1.1348 1.0491 1.0491 0.9191 0.9245 0.9245 0.9499 0.9499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77905.74906334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.16346115 PAW double counting = 81422.17783510 -81025.30554208 entropy T*S EENTRO = 0.01210066 eigenvalues EBANDS = -5222.77355116 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.62617245 eV energy without entropy = -844.63827311 energy(sigma->0) = -844.63020600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.6226086E-03 (-0.5212542E-05) number of electron 560.0000425 magnetization augmentation part 41.6129671 magnetization Broyden mixing: rms(total) = 0.82632E-03 rms(broyden)= 0.82514E-03 rms(prec ) = 0.10153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8122 7.2965 3.2152 2.5700 2.3742 0.9963 0.9963 1.1432 1.1432 1.0514 1.0514 0.9480 0.9480 0.8187 0.8187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77906.15700156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.15877377 PAW double counting = 81418.06696959 -81021.19510719 entropy T*S EENTRO = 0.01210233 eigenvalues EBANDS = -5222.36111923 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.62679506 eV energy without entropy = -844.63889739 energy(sigma->0) = -844.63082917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2121 total energy-change (2. order) :-0.1987800E-03 (-0.2300990E-05) number of electron 560.0000425 magnetization augmentation part 41.6129376 magnetization Broyden mixing: rms(total) = 0.70370E-03 rms(broyden)= 0.70315E-03 rms(prec ) = 0.80217E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8349 7.6950 3.4574 2.6926 2.4213 1.4059 1.1419 1.1419 0.9554 0.9554 1.0313 1.0313 0.8587 0.8587 0.9385 0.9385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77906.33324646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.15877143 PAW double counting = 81419.25560232 -81022.38450692 entropy T*S EENTRO = 0.01210176 eigenvalues EBANDS = -5222.18430320 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.62699384 eV energy without entropy = -844.63909559 energy(sigma->0) = -844.63102776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.8103261E-04 (-0.8294509E-06) number of electron 560.0000425 magnetization augmentation part 41.6129040 magnetization Broyden mixing: rms(total) = 0.46936E-03 rms(broyden)= 0.46922E-03 rms(prec ) = 0.52931E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8529 7.7356 3.8840 2.7752 2.3857 1.9449 0.9990 0.9990 1.1790 1.1790 1.0399 1.0399 0.9470 0.9470 0.8535 0.8692 0.8692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77906.34908304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.15941581 PAW double counting = 81419.52015909 -81022.64847662 entropy T*S EENTRO = 0.01210066 eigenvalues EBANDS = -5222.16977800 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.62707487 eV energy without entropy = -844.63917553 energy(sigma->0) = -844.63110842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.3689904E-04 (-0.5124202E-06) number of electron 560.0000425 magnetization augmentation part 41.6129256 magnetization Broyden mixing: rms(total) = 0.25237E-03 rms(broyden)= 0.25221E-03 rms(prec ) = 0.28744E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8484 7.8685 4.1399 2.7840 2.4290 1.7709 1.2546 1.2546 0.9932 0.9932 1.1384 1.1384 0.9895 0.9895 0.8537 0.8537 0.9859 0.9859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77906.32255661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.15973111 PAW double counting = 81420.64084594 -81023.76865663 entropy T*S EENTRO = 0.01210176 eigenvalues EBANDS = -5222.19716457 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.62711177 eV energy without entropy = -844.63921353 energy(sigma->0) = -844.63114569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1093387E-04 (-0.1758734E-06) number of electron 560.0000425 magnetization augmentation part 41.6128761 magnetization Broyden mixing: rms(total) = 0.16192E-03 rms(broyden)= 0.16184E-03 rms(prec ) = 0.18600E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8389 7.9328 4.2863 2.7971 2.4620 1.8288 1.8288 0.9971 0.9971 1.1849 1.1849 1.1300 1.1300 0.9631 0.9631 0.9268 0.8344 0.8269 0.8269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77906.33588034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.16047339 PAW double counting = 81420.58040376 -81023.70834017 entropy T*S EENTRO = 0.01210280 eigenvalues EBANDS = -5222.18446938 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.62712270 eV energy without entropy = -844.63922551 energy(sigma->0) = -844.63115697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.4784240E-05 (-0.8742109E-07) number of electron 560.0000425 magnetization augmentation part 41.6128761 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45930.13141624 -Hartree energ DENC = -77906.34153616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.16075910 PAW double counting = 81420.37311107 -81023.50110416 entropy T*S EENTRO = 0.01210251 eigenvalues EBANDS = -5222.17904707 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.62712749 eV energy without entropy = -844.63923000 energy(sigma->0) = -844.63116166 -------------------------------------------------------------------------------------------------------- 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 -90.2416 2 -90.2669 3 -90.0979 4 -89.9901 5 -90.0121 6 -90.2239 7 -90.4068 8 -90.1391 9 -90.2151 10 -90.2665 11 -89.9668 12 -90.3393 13 -90.2127 14 -90.2076 15 -90.3782 16 -90.2457 17 -90.9982 18 -90.0029 19 -90.2874 20 -90.1936 21 -90.3066 22 -90.1734 23 -90.1452 24 -90.5206 25 -89.9852 26 -90.4656 27 -90.1901 28 -91.0564 29 -90.6560 30 -90.4111 31 -90.9149 32 -75.4951 33 -76.2226 34 -76.1364 35 -75.9490 36 -76.5087 37 -76.0462 38 -76.1313 39 -75.8448 40 -76.0806 41 -76.1719 42 -76.0887 43 -75.6869 44 -76.1446 45 -76.2234 46 -76.1476 47 -76.5552 48 -75.5224 49 -75.9370 50 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1.07195 8.73013 3.43572 0.005313 -0.003575 0.027748 0.82611 8.53496 10.86184 0.275301 -0.139471 -0.018444 3.47007 8.49364 5.35472 -0.006228 -0.038941 -0.027477 3.33823 8.18477 12.62686 0.019842 -0.048945 0.075722 6.05402 1.68671 9.06180 0.026603 -0.046385 -0.146385 8.43817 0.96283 7.22206 0.072103 -0.020067 -0.044547 7.92936 1.18629 14.44840 -0.103292 -0.014295 0.032202 5.77992 3.59475 3.48153 0.051368 -0.012240 0.044860 5.81259 4.13731 10.80144 -0.208728 0.825059 -0.164898 8.21829 3.38571 5.37797 0.023668 0.041793 -0.024484 8.13533 3.44160 12.55900 -0.024554 0.004621 0.032430 6.12592 6.61369 9.02469 -0.052981 -0.058871 0.165874 8.50051 5.89070 7.14882 0.055565 0.029966 0.079267 7.95622 6.39499 15.26736 -0.798831 -0.216757 0.058312 5.85112 8.47203 3.45956 0.037931 0.000451 0.057324 5.71534 9.01134 10.85393 0.413155 -0.650444 0.635337 8.31669 8.28469 5.30648 -0.000796 0.010235 -0.050633 8.16722 8.34095 12.76500 -0.066394 0.063029 0.014499 9.39965 3.77561 15.24548 0.017374 -0.049972 0.020365 5.29557 2.10383 15.24670 -0.091069 0.734173 0.387110 5.64915 4.98660 16.70457 -0.079830 0.466487 0.884195 0.66226 0.16681 2.42295 -0.010274 -0.011862 -0.003391 0.75887 0.29854 10.27441 -0.112856 0.017352 -0.092940 2.90234 2.36454 6.28998 0.001495 0.022989 0.006882 2.95552 1.82606 12.94209 -0.029956 0.084375 0.000836 1.46938 2.63659 2.52250 0.008921 0.032825 -0.011798 1.48663 2.71351 9.72389 -0.021909 -0.155883 -0.101179 4.03951 4.78911 6.27773 0.020789 -0.087585 -0.034748 3.47838 4.29814 13.96391 0.047030 0.129791 0.182146 4.49760 3.02877 4.31449 0.038284 -0.020361 -0.017820 4.33448 3.67200 11.26242 -0.489702 -0.649101 1.306876 2.13493 4.26225 4.55615 -0.049793 0.021941 -0.007736 1.90285 3.96285 12.04039 -0.005207 0.030419 0.017451 2.56977 0.70314 8.34894 0.037642 -0.003572 -0.044210 1.47403 0.70416 14.93055 -0.070245 -0.003871 0.007268 0.10127 1.42851 7.87645 -0.042577 0.023920 -0.053391 8.73467 2.24684 15.41757 0.034027 0.049759 0.033394 0.45962 5.08884 2.57202 -0.006239 -0.003603 0.003397 0.65559 5.15467 10.10537 -0.238841 0.148650 -0.428973 2.96912 7.25033 6.28584 -0.016209 0.061777 -0.035250 3.67017 6.69618 13.18104 0.077881 0.191385 0.201657 1.58035 7.44972 2.50044 0.005549 -0.010754 -0.006296 1.36834 7.60243 9.65692 -0.024869 0.106644 0.013800 4.07443 9.68731 6.28742 0.020452 -0.043490 -0.006308 3.64934 9.19724 13.86061 -0.028741 -0.067391 -0.051145 4.60886 7.90561 4.34981 0.026479 0.003118 -0.001462 4.25067 8.49844 11.33230 0.296744 0.083789 -0.300601 2.24022 9.12930 4.50392 -0.034738 0.024661 -0.002289 1.79076 8.43328 12.17372 0.002443 -0.038638 0.000740 2.66471 5.64461 8.39878 0.063591 0.021842 -0.088373 0.24468 6.27738 7.66230 -0.019133 0.059801 -0.092683 9.03089 5.26298 15.89756 -0.136670 0.079388 0.020828 5.40179 9.64412 2.45033 0.006450 -0.013770 -0.011351 5.57307 0.80063 10.34514 0.077270 -0.043342 0.210026 7.93010 1.91788 6.01076 -0.027611 0.038027 0.010910 7.63275 1.95088 13.02469 0.022857 0.030580 -0.019083 6.30340 2.32626 2.53849 -0.014847 0.017423 -0.009224 6.38445 3.18246 9.61212 0.067409 -0.075311 0.145903 8.53081 4.35370 6.64493 -0.008976 -0.101702 -0.063086 8.95792 4.17779 13.72697 0.026646 0.025784 0.034262 9.46665 3.22759 4.35691 0.067502 -0.026780 -0.029038 9.18737 3.20005 11.41404 1.196969 -0.314068 -1.840815 6.94432 3.96806 4.55966 -0.058433 0.016054 -0.014591 6.84774 4.25071 12.05278 -0.018764 0.017902 -0.020772 7.35881 0.96868 8.43178 -0.074390 0.022718 0.047619 6.50991 0.94398 15.25246 -0.141848 0.190665 0.027713 4.91743 1.83061 7.91856 0.050890 0.010041 0.050105 3.83035 1.44709 15.52097 0.183576 0.004828 -0.004192 5.36508 4.78358 2.47861 -0.007075 0.006264 -0.033131 5.69316 5.66081 10.26478 -0.189316 0.066986 -0.355888 8.01512 6.79763 5.89224 -0.030951 0.051171 -0.024691 8.10832 7.00170 13.71926 0.044227 -0.142217 0.187709 6.34351 7.18914 2.52059 0.008420 0.009841 -0.010022 6.28342 8.11344 9.62901 -0.014953 0.096753 -0.099329 8.63301 9.22321 6.59846 0.009331 -0.040570 -0.010009 8.63473 9.53230 13.90477 0.017657 0.020056 -0.008548 9.56397 8.15141 4.28599 0.075173 -0.024549 -0.015204 9.09184 8.09275 11.38789 -0.680755 0.317706 1.650148 7.04670 8.88143 4.49138 -0.074027 0.044827 -0.031906 6.72492 8.84146 12.16337 -0.004153 0.011682 -0.005504 7.52852 6.07982 8.43060 -0.007750 -0.012887 -0.038395 6.49123 5.62092 15.34220 -0.571480 0.237024 1.056107 5.03364 6.65883 7.83177 -0.016501 0.017526 -0.077064 3.89691 6.02368 15.98557 0.564083 -1.339504 -2.927511 5.47894 3.33811 16.28948 -0.650259 0.963164 -0.005824 5.28316 2.63970 13.67963 -0.039763 -0.092581 0.024534 8.08698 7.60155 16.37416 0.033530 -0.029637 -0.039099 1.18182 3.56548 15.76531 -0.037969 -0.043186 -0.041174 1.60701 6.30186 14.64920 -0.050539 0.013100 0.159896 6.78482 4.65468 17.89420 -0.033166 0.224821 0.138214 4.48844 6.03489 18.10745 2.933194 -2.187858 0.522079 0.96997 1.11061 2.51920 0.002190 -0.016114 -0.007915 1.91101 2.92067 1.70578 0.006752 -0.015809 0.004429 0.89969 5.98315 2.57297 0.008123 0.005262 -0.002868 2.01151 7.69841 1.66639 -0.000836 -0.011810 0.019468 5.73694 0.83651 2.53741 0.004544 -0.012303 -0.023219 6.67964 2.59178 1.68331 0.002350 -0.011343 0.007550 5.73957 5.70577 2.54378 0.014155 0.015053 -0.003618 6.73312 7.44186 1.66745 0.007278 -0.017332 0.014451 5.99042 2.22940 13.13274 -0.044045 -0.004736 -0.009396 0.79577 0.14909 14.50089 -0.078316 -0.035386 -0.020196 7.48548 8.36099 16.28230 0.032198 -0.042904 0.008384 1.44267 2.62018 15.79959 -0.000158 0.056101 -0.003259 1.13553 5.98323 15.44216 -0.091985 0.040707 0.021159 7.64819 5.08420 18.01893 -0.315225 0.200677 -0.274985 4.97478 5.81228 18.97545 -0.940935 0.572573 -1.511026 3.66849 6.48624 16.83665 -0.107286 -0.172221 0.088063 ----------------------------------------------------------------------------------- total drift: 0.045285 -0.001317 0.023745 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -844.6271274867 eV energy without entropy= -844.6392299974 energy(sigma->0) = -844.63116166 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.632 0.989 0.505 2.127 4 0.627 0.982 0.503 2.113 5 0.623 0.994 0.528 2.145 6 0.619 0.975 0.509 2.103 7 0.602 0.914 0.462 1.978 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.620 0.948 0.469 2.037 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.625 0.990 0.519 2.134 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 0.988 0.520 2.130 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.560 2.230 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.616 0.923 0.447 1.986 25 0.629 0.983 0.500 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.601 0.898 0.438 1.937 29 0.623 0.953 0.471 2.047 30 0.622 0.959 0.480 2.061 31 0.588 0.773 0.329 1.690 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 2.978 0.006 4.219 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 4.233 39 1.234 2.987 0.006 4.227 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 3.006 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.222 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.238 2.983 0.006 4.227 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 3.003 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.232 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.949 0.006 4.197 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 1.243 2.990 0.007 4.240 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 4.240 70 1.242 2.998 0.007 4.246 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 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.241 2.948 0.007 4.196 77 1.231 3.005 0.005 4.241 78 1.244 2.970 0.008 4.222 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 1.229 2.968 0.004 4.201 83 1.238 2.972 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 2.961 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.008 0.005 4.244 92 1.242 2.932 0.006 4.180 93 1.231 3.007 0.005 4.242 94 1.232 2.961 0.007 4.200 95 1.229 2.963 0.004 4.197 96 1.246 2.978 0.010 4.234 97 1.244 2.952 0.011 4.207 98 1.246 2.955 0.011 4.212 99 1.245 2.960 0.011 4.217 100 1.240 2.952 0.009 4.201 101 1.261 2.825 0.007 4.094 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.155 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.151 0.006 0.000 0.158 116 0.143 0.004 0.000 0.148 117 0.135 0.006 0.000 0.142 -------------------------------------------------- tot 108.06 238.82 15.89 362.78 total amount of memory used by VASP MPI-rank0 426132. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12066. 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): 1096.211 User time (sec): 905.124 System time (sec): 191.087 Elapsed time (sec): 1096.699 Maximum memory used (kb): 941680. Average memory used (kb): N/A Minor page faults: 312902 Major page faults: 0 Voluntary context switches: 23761