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 14:37:52 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 0.089 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 1.59 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 0.347 0.536- 39 1.63 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 0.592 0.615- 39 1.61 99 1.63 51 1.63 94 1.65 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 1.62 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 0.810 0.124 0.618- 66 1.65 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 0.354 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 1.62 97 1.64 82 1.68 62 1.69 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 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.70 86 1.72 29 0.963 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67 30 0.538 0.228 0.652- 95 1.60 78 1.63 96 1.66 76 1.68 31 0.578 0.514 0.716- 95 1.66 92 1.68 100 1.69 101 1.73 94 2.07 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 0.187 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 0.354 0.438 0.594- 10 1.61 7 1.63 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.66 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 1.63 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 1.63 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 1.62 14 1.62 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 0.864 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 0.920 0.538 0.679- 29 1.66 24 1.69 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 0.665 0.111 0.653- 17 1.65 30 1.68 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.392 0.151 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 0.829 0.718 0.587- 28 1.66 24 1.68 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 1.62 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.412 0.600 0.675- 117 1.02 10 1.65 31 2.07 95 0.545 0.354 0.696- 30 1.60 31 1.66 96 0.541 0.275 0.584- 110 0.99 30 1.66 97 0.835 0.784 0.700- 112 0.97 24 1.64 98 0.120 0.368 0.673- 113 0.98 29 1.63 99 0.168 0.650 0.628- 114 0.97 10 1.63 100 0.698 0.483 0.766- 115 0.97 31 1.69 101 0.469 0.590 0.765- 116 0.99 31 1.73 102 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 0.99 111 0.081 0.015 0.619- 45 0.98 112 0.770 0.859 0.696- 97 0.97 113 0.148 0.271 0.674- 98 0.98 114 0.116 0.614 0.660- 99 0.97 115 0.784 0.532 0.764- 100 0.97 116 0.512 0.604 0.803- 101 0.99 117 0.382 0.643 0.712- 94 1.02 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 0.302664240 0.088983320 0.609265850 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342658990 0.346769330 0.536177320 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.321804590 0.592350790 0.614761570 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.343141740 0.841051850 0.539001210 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.810082140 0.124319990 0.617679190 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834818770 0.353595430 0.536005230 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.811600050 0.658986660 0.653775770 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.836734320 0.856128000 0.545398070 0.962918480 0.387868870 0.650873870 0.537971460 0.228026530 0.651983310 0.577908980 0.513996560 0.716274740 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.301860570 0.187314900 0.552369600 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.354204670 0.438403000 0.594276860 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195389590 0.407312770 0.513534020 0.263719420 0.072158670 0.356370560 0.150344750 0.072270830 0.637676370 0.010392970 0.146599630 0.336202620 0.897056540 0.230900260 0.658601470 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.378041810 0.689392880 0.562891340 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.375055900 0.945011590 0.591575190 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183786060 0.863976200 0.519726370 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.919720520 0.538201550 0.679307650 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.782000090 0.201345290 0.556245590 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919974170 0.428835520 0.585749550 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703051010 0.437079870 0.514309370 0.755190000 0.099409530 0.359906590 0.664813990 0.111031590 0.653346430 0.504645980 0.187864810 0.338000330 0.391692180 0.150844640 0.662811350 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.828592070 0.718208590 0.586755710 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.880121890 0.978520680 0.594900290 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689381540 0.906922560 0.519059500 0.772605710 0.623934630 0.359856240 0.661540620 0.590010850 0.662261610 0.516571310 0.683355240 0.334295690 0.411770500 0.599501790 0.674580950 0.545225170 0.354276800 0.695842330 0.540571790 0.275448620 0.583803360 0.834613420 0.784192650 0.699816280 0.119854070 0.368095510 0.672979870 0.168275850 0.649872380 0.628318090 0.697958020 0.483197220 0.766492110 0.469346740 0.589975990 0.765190700 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 0.612029610 0.227901960 0.561530260 0.081235400 0.015248710 0.618962350 0.769526540 0.859202750 0.695803940 0.147719180 0.271432450 0.674235790 0.116364620 0.613609960 0.660474050 0.784092600 0.532326510 0.763971710 0.512123910 0.604226520 0.803028540 0.382040340 0.643130560 0.712356750 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 0.30266424 0.08898332 0.60926585 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34265899 0.34676933 0.53617732 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32180459 0.59235079 0.61476157 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34314174 0.84105185 0.53900121 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81008214 0.12431999 0.61767919 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83481877 0.35359543 0.53600523 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81160005 0.65898666 0.65377577 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83673432 0.85612800 0.54539807 0.96291848 0.38786887 0.65087387 0.53797146 0.22802653 0.65198331 0.57790898 0.51399656 0.71627474 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30186057 0.18731490 0.55236960 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35420467 0.43840300 0.59427686 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19538959 0.40731277 0.51353402 0.26371942 0.07215867 0.35637056 0.15034475 0.07227083 0.63767637 0.01039297 0.14659963 0.33620262 0.89705654 0.23090026 0.65860147 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37804181 0.68939288 0.56289134 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37505590 0.94501159 0.59157519 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18378606 0.86397620 0.51972637 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.91972052 0.53820155 0.67930765 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78200009 0.20134529 0.55624559 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91997417 0.42883552 0.58574955 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70305101 0.43707987 0.51430937 0.75519000 0.09940953 0.35990659 0.66481399 0.11103159 0.65334643 0.50464598 0.18786481 0.33800033 0.39169218 0.15084464 0.66281135 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82859207 0.71820859 0.58675571 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88012189 0.97852068 0.59490029 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68938154 0.90692256 0.51905950 0.77260571 0.62393463 0.35985624 0.66154062 0.59001085 0.66226161 0.51657131 0.68335524 0.33429569 0.41177050 0.59950179 0.67458095 0.54522517 0.35427680 0.69584233 0.54057179 0.27544862 0.58380336 0.83461342 0.78419265 0.69981628 0.11985407 0.36809551 0.67297987 0.16827585 0.64987238 0.62831809 0.69795802 0.48319722 0.76649211 0.46934674 0.58997599 0.76519070 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 0.61202961 0.22790196 0.56153026 0.08123540 0.01524871 0.61896235 0.76952654 0.85920275 0.69580394 0.14771918 0.27143245 0.67423579 0.11636462 0.61360996 0.66047405 0.78409260 0.53232651 0.76397171 0.51212391 0.60422652 0.80302854 0.38204034 0.64313056 0.71235675 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.94925721 0.86708194 14.27368537 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33897885 3.37903132 12.56139068 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.13576690 5.77205565 14.40243734 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.34368292 8.19547836 12.62754787 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.89369960 1.21141376 14.47079041 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13474124 3.44554702 12.55735901 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.90849060 6.42137689 15.31644953 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15340697 8.34238519 12.77741146 9.38298580 3.77951839 15.24846475 5.24216606 2.22196348 15.27445635 5.63133003 5.00854696 16.78065540 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.94142599 1.82525633 12.94073823 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.45148365 4.27193912 13.92252811 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90393869 3.96898597 12.03091069 2.56976642 0.70313717 8.34893544 1.46500735 0.70423009 14.93927794 0.10127243 1.42851371 7.87644740 8.74120598 2.24996602 15.42950449 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.68376037 6.71766483 13.18723819 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.65466471 9.20849534 13.85923425 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.79087018 8.41886057 12.17598308 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.96205106 5.24440813 15.91460225 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.62005912 1.96197294 13.03154368 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96452270 4.17871053 13.72275302 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85075402 4.25904612 12.04907534 7.35881302 0.96867827 8.43177642 6.47816026 1.08192734 15.30639109 4.91743192 1.83061483 7.91856357 3.81677394 1.46987844 15.52813221 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.07406628 6.99845433 13.74632501 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.57618934 9.53501863 13.93713363 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.71755433 8.83734364 12.16035987 7.52851727 6.07981869 8.43059684 6.44626349 5.74925453 15.51525308 5.03363615 6.65883213 7.83177245 4.01242352 5.84173728 15.80386663 5.31284853 3.45218651 16.30197144 5.26750450 2.68405950 13.67715830 8.13274024 7.64142412 16.39507187 1.16789641 3.58684044 15.76635704 1.63973373 6.33256443 14.72003515 6.80112629 4.70842833 17.95713188 4.57346483 5.74891484 17.92664286 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 5.96381237 2.22074963 13.15535124 0.79158373 0.14858831 14.50085187 7.49851285 8.37234654 16.30107205 1.43942296 2.64492465 15.79578033 1.13389409 5.97921181 15.47337469 7.64044920 5.18715986 17.89808475 4.99029926 5.88777656 18.81309567 3.72272333 6.26686998 16.68886598 -------------------------------------------------------------------------------------------------------- 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 426146. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12080. 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 1350 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) : 0.4238886E+04 (-0.2386111E+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 = 46012.46871622 -Hartree energ DENC = -76121.62667568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19831544 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01227030 eigenvalues EBANDS = -1925.20225958 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.88574250 eV energy without entropy = 4238.89801280 energy(sigma->0) = 4238.88983260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4667241E+04 (-0.4570111E+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 = 46012.46871622 -Hartree energ DENC = -76121.62667568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19831544 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02303565 eigenvalues EBANDS = -6592.47896047 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.35565245 eV energy without entropy = -428.37868809 energy(sigma->0) = -428.36333100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139635E+03 (-0.5117283E+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 = 46012.46871622 -Hartree energ DENC = -76121.62667568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19831544 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02089080 eigenvalues EBANDS = -7106.44028732 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.31912415 eV energy without entropy = -942.34001495 energy(sigma->0) = -942.32608775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1226041E+02 (-0.1221490E+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 = 46012.46871622 -Hartree energ DENC = -76121.62667568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19831544 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02109636 eigenvalues EBANDS = -7118.70090152 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.57953278 eV energy without entropy = -954.60062914 energy(sigma->0) = -954.58656490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3966370E+00 (-0.3960923E+00) number of electron 560.0000195 magnetization augmentation part 51.8883113 magnetization Broyden mixing: rms(total) = 0.81105E+01 rms(broyden)= 0.81049E+01 rms(prec ) = 0.84224E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -76121.62667568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19831544 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02079489 eigenvalues EBANDS = -7119.09723708 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.97616981 eV energy without entropy = -954.99696470 energy(sigma->0) = -954.98310144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079332E+03 (-0.4698021E+02) number of electron 560.0000170 magnetization augmentation part 42.2546867 magnetization Broyden mixing: rms(total) = 0.37515E+01 rms(broyden)= 0.37492E+01 rms(prec ) = 0.37844E+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 = 46012.46871622 -Hartree energ DENC = -77435.00313114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.94627705 PAW double counting = 45833.67293433 -45437.01453692 entropy T*S EENTRO = 0.01174693 eigenvalues EBANDS = -5757.84213327 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.04295582 eV energy without entropy = -847.05470274 energy(sigma->0) = -847.04687146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4635131E+00 (-0.1457020E+01) number of electron 560.0000169 magnetization augmentation part 41.5670924 magnetization Broyden mixing: rms(total) = 0.14571E+01 rms(broyden)= 0.14569E+01 rms(prec ) = 0.14855E+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 = 46012.46871622 -Hartree energ DENC = -77649.98778375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.04809520 PAW double counting = 65377.06011777 -64980.08465261 entropy T*S EENTRO = 0.01160553 eigenvalues EBANDS = -5553.81271206 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.57944272 eV energy without entropy = -846.59104825 energy(sigma->0) = -846.58331123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3529930E+00 (-0.9667925E-01) number of electron 560.0000170 magnetization augmentation part 41.7839216 magnetization Broyden mixing: rms(total) = 0.59678E+00 rms(broyden)= 0.59676E+00 rms(prec ) = 0.61469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5575 1.0845 1.0845 2.5034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -77753.47255185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.95759247 PAW double counting = 75276.57857821 -74879.64778105 entropy T*S EENTRO = 0.01160831 eigenvalues EBANDS = -5453.83978297 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22644967 eV energy without entropy = -846.23805797 energy(sigma->0) = -846.23031910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.6934769E-01 (-0.4244496E-01) number of electron 560.0000170 magnetization augmentation part 41.7074725 magnetization Broyden mixing: rms(total) = 0.86448E-01 rms(broyden)= 0.86404E-01 rms(prec ) = 0.99133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5002 2.5171 1.0366 1.0366 1.4103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -77887.79964015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.90411145 PAW double counting = 83154.61537934 -82758.25280554 entropy T*S EENTRO = 0.01160584 eigenvalues EBANDS = -5324.82164012 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15710198 eV energy without entropy = -846.16870782 energy(sigma->0) = -846.16097059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.3951984E-02 (-0.6827284E-02) number of electron 560.0000170 magnetization augmentation part 41.6653268 magnetization Broyden mixing: rms(total) = 0.57470E-01 rms(broyden)= 0.57440E-01 rms(prec ) = 0.68135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 2.5578 1.6845 1.0245 1.0245 0.6914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -77915.17945222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.45650029 PAW double counting = 82693.79121213 -82297.38745306 entropy T*S EENTRO = 0.01160396 eigenvalues EBANDS = -5298.03144830 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15315000 eV energy without entropy = -846.16475396 energy(sigma->0) = -846.15701798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.5742506E-02 (-0.6879628E-03) number of electron 560.0000170 magnetization augmentation part 41.6787675 magnetization Broyden mixing: rms(total) = 0.31796E-01 rms(broyden)= 0.31792E-01 rms(prec ) = 0.43425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4835 2.4887 2.3035 1.0332 1.0332 1.0211 1.0211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -77929.88309314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58849079 PAW double counting = 82483.48527803 -82086.99318577 entropy T*S EENTRO = 0.01160617 eigenvalues EBANDS = -5283.54239078 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.14740749 eV energy without entropy = -846.15901366 energy(sigma->0) = -846.15127621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.5358035E-02 (-0.7401831E-03) number of electron 560.0000170 magnetization augmentation part 41.6789418 magnetization Broyden mixing: rms(total) = 0.12460E-01 rms(broyden)= 0.12447E-01 rms(prec ) = 0.23614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5075 2.9512 2.5129 1.1514 1.1514 0.9148 0.9354 0.9354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -77952.19884099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74581499 PAW double counting = 82156.78258486 -81760.22088177 entropy T*S EENTRO = 0.01161359 eigenvalues EBANDS = -5261.44822734 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.14204945 eV energy without entropy = -846.15366304 energy(sigma->0) = -846.14592065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.9885811E-04 (-0.4956225E-03) number of electron 560.0000170 magnetization augmentation part 41.6846171 magnetization Broyden mixing: rms(total) = 0.14729E-01 rms(broyden)= 0.14722E-01 rms(prec ) = 0.19813E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5137 3.1630 2.5379 1.1663 1.1663 1.1525 1.1525 0.8856 0.8856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -77969.36830320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83123337 PAW double counting = 82072.51662511 -81675.90470983 entropy T*S EENTRO = 0.01162245 eigenvalues EBANDS = -5244.41430571 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.14195060 eV energy without entropy = -846.15357304 energy(sigma->0) = -846.14582475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3192665E-02 (-0.3411417E-03) number of electron 560.0000170 magnetization augmentation part 41.6824403 magnetization Broyden mixing: rms(total) = 0.10131E-01 rms(broyden)= 0.10121E-01 rms(prec ) = 0.13455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6419 3.6478 2.4419 2.4419 1.1400 1.1400 0.9775 0.9775 1.0053 1.0053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -77980.34480757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.87105621 PAW double counting = 82124.02986964 -81727.41845072 entropy T*S EENTRO = 0.01162576 eigenvalues EBANDS = -5233.48032378 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.14514326 eV energy without entropy = -846.15676902 energy(sigma->0) = -846.14901851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5177349E-02 (-0.1464025E-03) number of electron 560.0000170 magnetization augmentation part 41.6814023 magnetization Broyden mixing: rms(total) = 0.41844E-02 rms(broyden)= 0.41778E-02 rms(prec ) = 0.58162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7559 5.1526 2.7858 2.4762 1.0843 1.0843 1.1079 1.1079 0.9152 0.9226 0.9226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -77992.24803369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90523191 PAW double counting = 82237.26420316 -81840.65960525 entropy T*S EENTRO = 0.01163718 eigenvalues EBANDS = -5221.60964113 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15032061 eV energy without entropy = -846.16195779 energy(sigma->0) = -846.15419967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2222650E-02 (-0.5706181E-04) number of electron 560.0000170 magnetization augmentation part 41.6789727 magnetization Broyden mixing: rms(total) = 0.38168E-02 rms(broyden)= 0.38149E-02 rms(prec ) = 0.44718E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7046 5.4725 2.7619 2.4792 1.0971 1.0971 0.9147 0.9147 1.0244 1.0244 0.9820 0.9820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -77996.91733549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91540758 PAW double counting = 82236.81699496 -81840.21769679 entropy T*S EENTRO = 0.01164060 eigenvalues EBANDS = -5216.94744134 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15254326 eV energy without entropy = -846.16418386 energy(sigma->0) = -846.15642346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1016109E-02 (-0.1561199E-04) number of electron 560.0000170 magnetization augmentation part 41.6797095 magnetization Broyden mixing: rms(total) = 0.23737E-02 rms(broyden)= 0.23727E-02 rms(prec ) = 0.29187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7718 5.9180 2.7555 2.4550 1.5310 1.5310 1.1095 1.1095 0.9669 0.9506 0.9506 0.9920 0.9920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -77997.65698999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90917902 PAW double counting = 82224.23450902 -81827.63372014 entropy T*S EENTRO = 0.01164014 eigenvalues EBANDS = -5216.20406463 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15355937 eV energy without entropy = -846.16519951 energy(sigma->0) = -846.15743942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.1101436E-02 (-0.4539274E-05) number of electron 560.0000170 magnetization augmentation part 41.6797445 magnetization Broyden mixing: rms(total) = 0.10655E-02 rms(broyden)= 0.10649E-02 rms(prec ) = 0.14834E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8863 7.2098 3.2267 2.5217 2.3786 0.9609 0.9609 1.1820 1.1820 0.8742 1.0065 1.0065 1.0058 1.0058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -77998.41674816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90582036 PAW double counting = 82213.34983072 -81816.75066344 entropy T*S EENTRO = 0.01164047 eigenvalues EBANDS = -5215.44042796 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15466080 eV energy without entropy = -846.16630127 energy(sigma->0) = -846.15854096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2490 total energy-change (2. order) :-0.6164556E-03 (-0.3077225E-05) number of electron 560.0000170 magnetization augmentation part 41.6799250 magnetization Broyden mixing: rms(total) = 0.84415E-03 rms(broyden)= 0.84380E-03 rms(prec ) = 0.99624E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8696 7.3452 3.2573 2.5221 2.4187 1.3173 1.3173 0.9923 0.9923 1.0596 1.0596 1.0914 0.9926 0.9046 0.9046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -77998.95200484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90213382 PAW double counting = 82209.90765923 -81813.30948286 entropy T*S EENTRO = 0.01164117 eigenvalues EBANDS = -5214.90111099 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15527726 eV energy without entropy = -846.16691843 energy(sigma->0) = -846.15915765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) :-0.1278876E-03 (-0.2702137E-05) number of electron 560.0000170 magnetization augmentation part 41.6798548 magnetization Broyden mixing: rms(total) = 0.67239E-03 rms(broyden)= 0.67143E-03 rms(prec ) = 0.76484E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8204 7.4647 3.3222 2.6246 2.4421 1.1956 1.1956 1.1028 1.1028 0.9776 0.9073 0.9073 1.0656 1.0656 0.9661 0.9661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -77998.97281015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90341732 PAW double counting = 82209.64106515 -81813.04236459 entropy T*S EENTRO = 0.01164160 eigenvalues EBANDS = -5214.88224169 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15540515 eV energy without entropy = -846.16704675 energy(sigma->0) = -846.15928568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.5429643E-04 (-0.4186728E-06) number of electron 560.0000170 magnetization augmentation part 41.6799759 magnetization Broyden mixing: rms(total) = 0.38458E-03 rms(broyden)= 0.38444E-03 rms(prec ) = 0.46051E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8812 7.7284 3.7622 2.7239 2.4467 1.6076 1.6076 1.1149 1.1149 0.9953 0.9953 1.1049 1.0823 1.0823 0.8774 0.9280 0.9280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -77998.96839643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90274492 PAW double counting = 82208.77986138 -81812.18051676 entropy T*S EENTRO = 0.01164155 eigenvalues EBANDS = -5214.88668132 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15545944 eV energy without entropy = -846.16710100 energy(sigma->0) = -846.15933996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.5908696E-04 (-0.4244172E-06) number of electron 560.0000170 magnetization augmentation part 41.6799344 magnetization Broyden mixing: rms(total) = 0.20846E-03 rms(broyden)= 0.20821E-03 rms(prec ) = 0.24570E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9046 8.1301 4.4588 2.8757 2.4914 1.8371 1.0369 1.0369 0.9860 0.9860 1.3230 1.3230 1.1568 1.0230 1.0230 0.9176 0.8860 0.8860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -77998.99020352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90376207 PAW double counting = 82209.44486790 -81812.84504069 entropy T*S EENTRO = 0.01164170 eigenvalues EBANDS = -5214.86643320 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15551853 eV energy without entropy = -846.16716023 energy(sigma->0) = -846.15939910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1035955E-04 (-0.2182841E-06) number of electron 560.0000170 magnetization augmentation part 41.6798819 magnetization Broyden mixing: rms(total) = 0.20877E-03 rms(broyden)= 0.20868E-03 rms(prec ) = 0.22917E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8853 8.1531 4.6745 2.8937 2.5189 2.0040 1.3606 1.3606 1.1354 1.1354 0.9912 0.9912 1.0606 1.0606 1.0637 1.0135 0.8712 0.8712 0.7767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -77999.00097035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90429609 PAW double counting = 82209.59530241 -81812.99538245 entropy T*S EENTRO = 0.01164174 eigenvalues EBANDS = -5214.85630354 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15552889 eV energy without entropy = -846.16717063 energy(sigma->0) = -846.15940947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2922396E-05 (-0.9729980E-07) number of electron 560.0000170 magnetization augmentation part 41.6798819 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46012.46871622 -Hartree energ DENC = -77998.99895861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90432755 PAW double counting = 82209.94916392 -81813.34927339 entropy T*S EENTRO = 0.01164172 eigenvalues EBANDS = -5214.85832022 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.15553181 eV energy without entropy = -846.16717353 energy(sigma->0) = -846.15941239 -------------------------------------------------------------------------------------------------------- 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 -90.2090 2 -90.2463 3 -90.0478 4 -89.9913 5 -89.9262 6 -90.2132 7 -90.2179 8 -90.0952 9 -90.1900 10 -89.9709 11 -89.9705 12 -90.2976 13 -90.2030 14 -90.1216 15 -90.3474 16 -90.2240 17 -90.9449 18 -90.0047 19 -90.2473 20 -90.1824 21 -90.2435 22 -90.1352 23 -90.1198 24 -90.4045 25 -89.9893 26 -90.4146 27 -90.1801 28 -91.0914 29 -90.5467 30 -90.3387 31 -90.1945 32 -75.5039 33 -76.1935 34 -76.1204 35 -75.8801 36 -76.5163 37 -76.0004 38 -76.1139 39 -75.7521 40 -76.0766 41 -76.1371 42 -76.0837 43 -75.5941 44 -76.1182 45 -76.1417 46 -76.1211 47 -76.4636 48 -75.5290 49 -75.8739 50 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1.07195 8.73013 3.43572 0.002953 -0.001930 0.052654 0.82611 8.53496 10.86184 0.332168 -0.180093 0.078571 3.47007 8.49364 5.35472 -0.006704 -0.041764 -0.002825 3.34368 8.19548 12.62755 -0.126006 -0.065322 0.110947 6.05402 1.68671 9.06180 0.030843 -0.040587 -0.131862 8.43817 0.96283 7.22206 0.073769 -0.018389 -0.024791 7.89370 1.21141 14.47079 -0.096680 0.046644 0.039737 5.77992 3.59475 3.48153 0.052238 -0.014254 0.067075 5.81259 4.13731 10.80144 -0.211131 0.836388 -0.169847 8.21829 3.38571 5.37797 0.024515 0.041464 -0.001244 8.13474 3.44555 12.55736 -0.011363 -0.011864 0.071187 6.12592 6.61369 9.02469 -0.055894 -0.058310 0.190771 8.50051 5.89070 7.14882 0.061842 0.033026 0.106296 7.90849 6.42138 15.31645 0.108893 -0.040847 -0.110027 5.85112 8.47203 3.45956 0.038571 0.000411 0.083437 5.71534 9.01134 10.85393 0.330349 -0.658828 0.528599 8.31669 8.28469 5.30648 -0.000652 0.005416 -0.025911 8.15341 8.34239 12.77741 -0.027771 -0.136968 0.083566 9.38299 3.77952 15.24846 0.008151 0.036533 0.066902 5.24217 2.22196 15.27446 -0.029632 -0.097227 -0.081518 5.63133 5.00855 16.78066 0.159729 -0.003692 0.289948 0.66226 0.16681 2.42295 -0.009974 -0.011269 -0.012144 0.75887 0.29854 10.27441 -0.101001 0.008751 -0.078643 2.90234 2.36454 6.28998 0.001283 0.026593 -0.003116 2.94143 1.82526 12.94074 -0.018684 -0.168442 -0.009646 1.46938 2.63659 2.52250 0.010235 0.029160 -0.019284 1.48663 2.71351 9.72389 -0.020125 -0.193606 -0.134692 4.03951 4.78911 6.27773 0.020265 -0.094960 -0.047274 3.45148 4.27194 13.92253 -0.046387 0.033467 0.097829 4.49760 3.02877 4.31449 0.043162 -0.020682 -0.028995 4.33448 3.67200 11.26242 -0.346341 -0.663818 1.035113 2.13493 4.26225 4.55615 -0.055413 0.021954 -0.019278 1.90394 3.96899 12.03091 -0.001896 -0.026912 -0.024890 2.56977 0.70314 8.34894 0.043011 -0.005724 -0.052830 1.46501 0.70423 14.93928 0.059669 -0.045963 -0.116869 0.10127 1.42851 7.87645 -0.048716 0.019641 -0.062897 8.74121 2.24997 15.42950 0.018462 0.029457 -0.040645 0.45962 5.08884 2.57202 -0.005499 0.000068 -0.004743 0.65559 5.15467 10.10537 -0.262086 0.180239 -0.478390 2.96912 7.25033 6.28584 -0.016495 0.068886 -0.048795 3.68376 6.71766 13.18724 -0.099373 -0.100998 0.008656 1.58035 7.44972 2.50044 0.007901 -0.014659 -0.016264 1.36834 7.60243 9.65692 -0.031235 0.112548 -0.007788 4.07443 9.68731 6.28742 0.020027 -0.048488 -0.016880 3.65466 9.20850 13.85923 -0.047987 0.015599 0.010533 4.60886 7.90561 4.34981 0.032284 0.003421 -0.014636 4.25067 8.49844 11.33230 0.361922 0.163539 -0.429502 2.24022 9.12930 4.50392 -0.040579 0.024772 -0.014849 1.79087 8.41886 12.17598 -0.030491 0.055608 -0.044342 2.66471 5.64461 8.39878 0.072797 0.022520 -0.103598 0.24468 6.27738 7.66230 -0.027312 0.060784 -0.110841 8.96205 5.24441 15.91460 0.017947 0.150331 -0.083895 5.40179 9.64412 2.45033 0.004981 -0.013008 -0.021832 5.57307 0.80063 10.34514 0.076905 -0.032936 0.204330 7.93010 1.91788 6.01076 -0.028674 0.041852 0.000751 7.62006 1.96197 13.03154 0.007517 -0.036894 0.058934 6.30340 2.32626 2.53849 -0.015322 0.013867 -0.016080 6.38445 3.18246 9.61212 0.069632 -0.085621 0.141847 8.53081 4.35370 6.64493 -0.010836 -0.109176 -0.075712 8.96452 4.17871 13.72275 0.008600 0.032192 0.070101 9.46665 3.22759 4.35691 0.073156 -0.025912 -0.040205 9.18737 3.20005 11.41404 1.171330 -0.351842 -1.853948 6.94432 3.96806 4.55966 -0.064876 0.016271 -0.026497 6.85075 4.25905 12.04908 -0.021024 0.032449 -0.020084 7.35881 0.96868 8.43178 -0.071544 0.020947 0.038716 6.47816 1.08193 15.30639 -0.043638 -0.039888 -0.041104 4.91743 1.83061 7.91856 0.045648 0.008223 0.041377 3.81677 1.46988 15.52813 0.042014 0.079336 -0.109673 5.36508 4.78358 2.47861 -0.008499 0.010474 -0.041785 5.69316 5.66081 10.26478 -0.207401 0.075519 -0.378841 8.01512 6.79763 5.89224 -0.032641 0.057469 -0.037651 8.07407 6.99845 13.74633 -0.015781 -0.006055 0.165054 6.34351 7.18914 2.52059 0.008097 0.006847 -0.019665 6.28342 8.11344 9.62901 -0.019187 0.093321 -0.117341 8.63301 9.22321 6.59846 0.008376 -0.045151 -0.020319 8.57619 9.53502 13.93713 -0.018375 0.104275 0.005963 9.56397 8.15141 4.28599 0.081818 -0.023152 -0.027746 9.09184 8.09275 11.38789 -0.927451 0.352789 2.012462 7.04670 8.88143 4.49138 -0.080861 0.045243 -0.044659 6.71755 8.83734 12.16036 0.056846 0.017401 0.057374 7.52852 6.07982 8.43060 -0.003813 -0.014762 -0.050660 6.44626 5.74925 15.51525 -0.106975 0.081663 0.036007 5.03364 6.65883 7.83177 -0.023145 0.016573 -0.091177 4.01242 5.84174 15.80387 -0.460980 0.403789 0.428166 5.31285 3.45219 16.30197 0.028256 0.077437 0.058714 5.26750 2.68406 13.67716 -0.028019 -0.044942 0.113326 8.13274 7.64142 16.39507 0.077702 0.005545 -0.039943 1.16790 3.58684 15.76636 0.002253 0.039085 -0.027472 1.63973 6.33256 14.72004 -0.039525 0.047440 -0.080532 6.80113 4.70843 17.95713 0.119445 0.013505 -0.074089 4.57346 5.74891 17.92664 0.592826 -0.019854 0.856625 0.96997 1.11061 2.51920 0.001828 -0.015934 -0.005842 1.91101 2.92067 1.70578 0.005914 -0.015950 0.007475 0.89969 5.98315 2.57297 0.006631 0.002306 0.000056 2.01151 7.69841 1.66639 -0.002092 -0.011233 0.025110 5.73694 0.83651 2.53741 0.005122 -0.011128 -0.020922 6.67964 2.59178 1.68331 0.003337 -0.011017 0.009267 5.73957 5.70577 2.54378 0.014179 0.012539 -0.000710 6.73312 7.44186 1.66745 0.009043 -0.017802 0.018986 5.96381 2.22075 13.15535 -0.065611 0.065823 0.064569 0.79158 0.14859 14.50085 -0.044387 0.006392 0.035127 7.49851 8.37235 16.30107 0.049393 0.088141 0.086573 1.43942 2.64492 15.79578 0.009896 0.045041 0.004081 1.13389 5.97921 15.47337 -0.010595 -0.040650 0.054970 7.64045 5.18716 17.89808 0.135357 -0.032541 -0.088518 4.99030 5.88778 18.81310 -0.210533 -0.296022 -0.795283 3.72272 6.26687 16.68887 0.035308 -0.369324 -1.012511 ----------------------------------------------------------------------------------- total drift: 0.061149 0.037386 0.026696 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.1555318135 eV energy without entropy= -846.1671735337 energy(sigma->0) = -846.15941239 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.984 0.500 2.114 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.531 2.154 6 0.619 0.975 0.509 2.103 7 0.607 0.935 0.481 2.023 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.628 0.985 0.503 2.115 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.116 13 0.619 0.975 0.508 2.102 14 0.626 0.995 0.524 2.145 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.946 0.471 2.036 18 0.629 0.982 0.501 2.112 19 0.622 0.988 0.520 2.130 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.560 2.231 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.933 0.458 2.009 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 0.598 0.884 0.425 1.907 29 0.623 0.958 0.476 2.057 30 0.621 0.963 0.485 2.069 31 0.594 0.885 0.431 1.910 32 1.238 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 1.235 2.981 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.237 3.007 0.006 4.250 40 1.235 2.990 0.006 4.230 41 1.234 2.982 0.005 4.221 42 1.234 2.991 0.005 4.230 43 1.238 3.007 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.240 2.967 0.010 4.217 46 1.230 3.005 0.005 4.240 47 1.237 2.963 0.006 4.205 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 2.991 0.006 4.234 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.233 3.006 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.233 2.992 0.005 4.231 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.240 2.950 0.006 4.196 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 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.241 2.997 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 1.239 2.952 0.006 4.197 77 1.231 3.005 0.005 4.241 78 1.243 2.970 0.007 4.221 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 1.229 2.958 0.004 4.191 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 4.184 87 1.229 3.009 0.004 4.242 88 1.238 2.952 0.005 4.196 89 1.233 2.995 0.005 4.233 90 1.229 2.983 0.004 4.217 91 1.231 3.007 0.005 4.244 92 1.239 2.974 0.006 4.219 93 1.231 3.007 0.005 4.242 94 1.237 2.983 0.008 4.228 95 1.227 2.997 0.004 4.228 96 1.245 2.976 0.010 4.232 97 1.245 2.950 0.011 4.207 98 1.245 2.957 0.011 4.213 99 1.242 2.965 0.010 4.218 100 1.243 2.952 0.010 4.206 101 1.246 2.935 0.010 4.191 102 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 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.155 0.006 0.000 0.161 116 0.149 0.005 0.000 0.155 117 0.132 0.005 0.000 0.137 -------------------------------------------------- tot 108.07 239.22 16.06 363.35 total amount of memory used by VASP MPI-rank0 426146. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12080. 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): 1065.892 User time (sec): 885.337 System time (sec): 180.555 Elapsed time (sec): 1066.346 Maximum memory used (kb): 941992. Average memory used (kb): N/A Minor page faults: 293662 Major page faults: 0 Voluntary context switches: 21991