vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 22:52:51 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.63 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 1.65 41 1.67 8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.323 0.595 0.617- 39 1.62 99 1.64 51 1.65 94 1.70 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 0.342 0.840 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 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 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 0.818 0.657 0.652- 97 1.64 92 1.64 82 1.66 62 1.68 25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.544 0.214 0.650- 78 1.62 95 1.63 96 1.65 76 1.66 31 0.583 0.507 0.711- 95 1.69 92 1.71 100 1.71 94 2.19 32 0.068 0.017 0.103- 102 1.00 11 1.61 33 0.078 0.031 0.439- 12 1.62 1 1.63 34 0.298 0.243 0.268- 2 1.63 6 1.63 35 0.304 0.187 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 0.440 0.596- 10 1.62 7 1.65 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 0.376 0.687 0.562- 14 1.62 10 1.65 52 0.162 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.780 0.412- 12 1.62 8 1.62 54 0.418 0.994 0.268- 2 1.63 13 1.63 55 0.374 0.944 0.592- 3 1.62 14 1.62 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 0.866 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 0.541 0.678- 29 1.67 24 1.68 63 0.554 0.990 0.105- 106 1.00 25 1.61 64 0.572 0.082 0.442- 26 1.62 15 1.63 65 0.814 0.197 0.257- 16 1.62 20 1.62 66 0.783 0.200 0.556- 21 1.64 17 1.64 67 0.647 0.239 0.108- 107 0.97 18 1.67 68 0.655 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.919 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.943 0.328 0.487- 21 1.57 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.436 0.515- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.651- 17 1.65 30 1.66 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.393 0.149 0.663- 30 1.62 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 0.831 0.718 0.586- 28 1.65 24 1.66 83 0.651 0.738 0.108- 109 0.97 25 1.66 84 0.645 0.833 0.411- 26 1.62 22 1.62 85 0.886 0.947 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.593- 17 1.66 28 1.71 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.68 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.670 0.576 0.655- 24 1.64 31 1.71 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.400 0.617 0.681- 117 1.12 10 1.70 31 2.19 95 0.565 0.339 0.696- 30 1.63 31 1.69 96 0.543 0.271 0.584- 110 0.98 30 1.65 97 0.830 0.780 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.164 0.647 0.625- 114 0.98 10 1.64 100 0.700 0.474 0.763- 115 0.98 31 1.71 101 0.462 0.621 0.777- 116 0.90 102 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 0.116 0.614 0.659- 99 0.98 115 0.788 0.520 0.769- 100 0.98 116 0.511 0.595 0.808- 101 0.90 117 0.370 0.675 0.720- 94 1.12 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 0.303502450 0.088738780 0.609141880 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342537560 0.347957370 0.536707860 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.323097960 0.595393150 0.616774170 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342383630 0.840363590 0.538915490 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.813425360 0.121665150 0.616727890 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834961970 0.353111210 0.536056640 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.817808110 0.656985060 0.651661110 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.838074860 0.855982270 0.544832920 0.964857240 0.387379370 0.650643720 0.543633930 0.214002120 0.650398240 0.582523610 0.507398830 0.710966200 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.303518300 0.187400130 0.552448310 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.356560540 0.440268580 0.595582470 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.194987560 0.406569770 0.513913270 0.263719420 0.072158670 0.356370560 0.151450330 0.072482890 0.637302180 0.010392970 0.146599630 0.336202620 0.896383950 0.230547040 0.658066960 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.376472400 0.687187620 0.562104260 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374367250 0.943810570 0.591656500 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183669140 0.865610750 0.519630580 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.927030220 0.540577610 0.678410130 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.783155630 0.200346740 0.555916620 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.918901600 0.428729570 0.585962510 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.702715200 0.436232290 0.514538930 0.755190000 0.099409530 0.359906590 0.668175970 0.097038780 0.651065660 0.504645980 0.187864810 0.338000330 0.393383650 0.148981330 0.662551990 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.831361020 0.718487910 0.585742680 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.886112280 0.978013740 0.593485720 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.690169240 0.907341630 0.519259100 0.772605710 0.623934630 0.359856240 0.669737020 0.576354350 0.654573710 0.516571310 0.683355240 0.334295690 0.399691990 0.616969210 0.681241830 0.564839210 0.338716110 0.695750380 0.542590500 0.271279840 0.584266740 0.829643270 0.780095310 0.698863450 0.121217060 0.365733910 0.672941570 0.164137670 0.647199530 0.624945330 0.700415550 0.474428100 0.763463360 0.462189270 0.620556420 0.777169430 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 0.614512600 0.229102870 0.560835890 0.081691790 0.015436270 0.618928290 0.768362800 0.858050380 0.694995970 0.147837750 0.268961040 0.674297150 0.116246440 0.614015550 0.658928280 0.788478610 0.519792310 0.769457410 0.510616880 0.594638260 0.808263430 0.369992160 0.675457360 0.720325930 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 0.30350245 0.08873878 0.60914188 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34253756 0.34795737 0.53670786 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32309796 0.59539315 0.61677417 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34238363 0.84036359 0.53891549 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81342536 0.12166515 0.61672789 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83496197 0.35311121 0.53605664 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81780811 0.65698506 0.65166111 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83807486 0.85598227 0.54483292 0.96485724 0.38737937 0.65064372 0.54363393 0.21400212 0.65039824 0.58252361 0.50739883 0.71096620 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30351830 0.18740013 0.55244831 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35656054 0.44026858 0.59558247 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19498756 0.40656977 0.51391327 0.26371942 0.07215867 0.35637056 0.15145033 0.07248289 0.63730218 0.01039297 0.14659963 0.33620262 0.89638395 0.23054704 0.65806696 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37647240 0.68718762 0.56210426 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37436725 0.94381057 0.59165650 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18366914 0.86561075 0.51963058 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92703022 0.54057761 0.67841013 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78315563 0.20034674 0.55591662 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91890160 0.42872957 0.58596251 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70271520 0.43623229 0.51453893 0.75519000 0.09940953 0.35990659 0.66817597 0.09703878 0.65106566 0.50464598 0.18786481 0.33800033 0.39338365 0.14898133 0.66255199 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.83136102 0.71848791 0.58574268 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88611228 0.97801374 0.59348572 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.69016924 0.90734163 0.51925910 0.77260571 0.62393463 0.35985624 0.66973702 0.57635435 0.65457371 0.51657131 0.68335524 0.33429569 0.39969199 0.61696921 0.68124183 0.56483921 0.33871611 0.69575038 0.54259050 0.27127984 0.58426674 0.82964327 0.78009531 0.69886345 0.12121706 0.36573391 0.67294157 0.16413767 0.64719953 0.62494533 0.70041555 0.47442810 0.76346336 0.46218927 0.62055642 0.77716943 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 0.61451260 0.22910287 0.56083589 0.08169179 0.01543627 0.61892829 0.76836280 0.85805038 0.69499597 0.14783775 0.26896104 0.67429715 0.11624644 0.61401555 0.65892828 0.78847861 0.51979231 0.76945741 0.51061688 0.59463826 0.80826343 0.36999216 0.67545736 0.72032593 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95742499 0.86469907 14.27078104 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33779560 3.39060796 12.57382000 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.14836991 5.80170138 14.44958789 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33629565 8.18877174 12.62553965 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.92627700 1.18554415 14.44850365 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13613662 3.44082863 12.55856342 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.96898392 6.40187266 15.26690795 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.16646962 8.34096515 12.76417130 9.40187770 3.77474854 15.24307287 5.29734298 2.08530514 15.23732184 5.67629646 4.94425657 16.65628862 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.95757944 1.82608683 12.94258222 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.47444000 4.29011793 13.95311552 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90002118 3.96174594 12.03979564 2.56976642 0.70313717 8.34893544 1.47578048 0.70629647 14.93051154 0.10127243 1.42851371 7.87644740 8.73465205 2.24652413 15.41698216 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.66846754 6.69617607 13.16879873 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64795428 9.19679221 13.86113915 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78973087 8.43478814 12.17373895 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 9.03327911 5.26756122 15.89357543 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.63131907 1.95224275 13.02383668 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.95407124 4.17767812 13.72774218 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.84748178 4.25078703 12.05445340 7.35881302 0.96867827 8.43177642 6.51092047 0.94557692 15.25295794 4.91743192 1.83061483 7.91856357 3.83325617 1.45172175 15.52205601 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.10104781 7.00117611 13.72259207 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.63456161 9.53007885 13.90399353 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72522993 8.84142719 12.16503603 7.52851727 6.07981869 8.43059684 6.52613184 5.61618122 15.33514341 5.03363615 6.65883213 7.83177245 3.89472665 6.01194541 15.95991560 5.50397401 3.30055816 16.29981726 5.28717546 2.64343757 13.68801422 8.08430951 7.60149833 16.37274927 1.18117782 3.56382825 15.76545976 1.59940998 6.30651932 14.64101921 6.82507325 4.62297922 17.88617529 4.50372015 6.04690033 18.20727671 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 5.98800742 2.23245168 13.13908376 0.79603094 0.15041595 14.50005392 7.48717300 8.36111748 16.28214319 1.44057834 2.62084244 15.79721786 1.13274251 5.98316400 15.43716089 7.68318789 5.06502260 18.02660198 4.97561428 5.79434549 18.93573699 3.60532200 6.58187266 16.87556538 -------------------------------------------------------------------------------------------------------- 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 426135. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12069. 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) : 0.4225914E+04 (-0.2384983E+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 = 45917.91049451 -Hartree energ DENC = -76044.71649630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.95697207 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02259876 eigenvalues EBANDS = -1919.31915792 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.91432753 eV energy without entropy = 4225.89172877 energy(sigma->0) = 4225.90679461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4652110E+04 (-0.4555885E+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 = 45917.91049451 -Hartree energ DENC = -76044.71649630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.95697207 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02330223 eigenvalues EBANDS = -6571.42999326 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.19580433 eV energy without entropy = -426.21910657 energy(sigma->0) = -426.20357174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139910E+03 (-0.5116516E+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 = 45917.91049451 -Hartree energ DENC = -76044.71649630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.95697207 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01750823 eigenvalues EBANDS = -7085.41517619 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -940.18678127 eV energy without entropy = -940.20428950 energy(sigma->0) = -940.19261735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1233706E+02 (-0.1229163E+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 = 45917.91049451 -Hartree energ DENC = -76044.71649630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.95697207 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01711303 eigenvalues EBANDS = -7097.75184071 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.52384099 eV energy without entropy = -952.54095402 energy(sigma->0) = -952.52954533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4004803E+00 (-0.3999828E+00) number of electron 560.0000337 magnetization augmentation part 51.8700249 magnetization Broyden mixing: rms(total) = 0.80905E+01 rms(broyden)= 0.80848E+01 rms(prec ) = 0.84047E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -76044.71649630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.95697207 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01700501 eigenvalues EBANDS = -7098.15221295 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.92432125 eV energy without entropy = -952.94132626 energy(sigma->0) = -952.92998958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1081953E+03 (-0.4722929E+02) number of electron 560.0000295 magnetization augmentation part 42.1465989 magnetization Broyden mixing: rms(total) = 0.37436E+01 rms(broyden)= 0.37412E+01 rms(prec ) = 0.37763E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1257 1.1257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77350.19437522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.77530963 PAW double counting = 45667.83043777 -45271.08383116 entropy T*S EENTRO = 0.01160132 eigenvalues EBANDS = -5744.69586590 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.72905804 eV energy without entropy = -844.74065936 energy(sigma->0) = -844.73292515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.4333411E+00 (-0.1442018E+01) number of electron 560.0000292 magnetization augmentation part 41.5203355 magnetization Broyden mixing: rms(total) = 0.14610E+01 rms(broyden)= 0.14608E+01 rms(prec ) = 0.14891E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 1.2705 1.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77552.70279016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.34146321 PAW double counting = 64845.10540317 -64447.88547245 entropy T*S EENTRO = 0.01212668 eigenvalues EBANDS = -5552.79411291 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.29571696 eV energy without entropy = -844.30784364 energy(sigma->0) = -844.29975918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3332562E+00 (-0.9398645E-01) number of electron 560.0000293 magnetization augmentation part 41.7092408 magnetization Broyden mixing: rms(total) = 0.60109E+00 rms(broyden)= 0.60108E+00 rms(prec ) = 0.61834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5537 1.0812 1.0812 2.4987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77652.59935430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.35429561 PAW double counting = 74706.69602879 -74309.55647519 entropy T*S EENTRO = 0.01166249 eigenvalues EBANDS = -5456.49628370 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.96246079 eV energy without entropy = -843.97412328 energy(sigma->0) = -843.96634829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.4333455E-01 (-0.4167085E-01) number of electron 560.0000293 magnetization augmentation part 41.6474509 magnetization Broyden mixing: rms(total) = 0.88155E-01 rms(broyden)= 0.88112E-01 rms(prec ) = 0.99312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4946 2.5075 1.0348 1.0348 1.4013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77778.08680663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.10784969 PAW double counting = 82497.25914480 -82100.64968168 entropy T*S EENTRO = 0.01162918 eigenvalues EBANDS = -5336.18892711 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.91912624 eV energy without entropy = -843.93075542 energy(sigma->0) = -843.92300263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.7027566E-03 (-0.7054351E-02) number of electron 560.0000293 magnetization augmentation part 41.6038098 magnetization Broyden mixing: rms(total) = 0.57528E-01 rms(broyden)= 0.57493E-01 rms(prec ) = 0.66657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 2.5566 1.6726 1.0202 1.0202 0.7081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77803.42294301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.68655738 PAW double counting = 82040.94880385 -81644.31702858 entropy T*S EENTRO = 0.01173076 eigenvalues EBANDS = -5311.45461492 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.91982900 eV energy without entropy = -843.93155976 energy(sigma->0) = -843.92373925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3069225E-02 (-0.7409464E-03) number of electron 560.0000293 magnetization augmentation part 41.6151500 magnetization Broyden mixing: rms(total) = 0.32849E-01 rms(broyden)= 0.32846E-01 rms(prec ) = 0.42551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4703 2.4898 2.2576 1.0230 1.0230 1.0143 1.0143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77816.40654568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.83577331 PAW double counting = 81863.58955274 -81466.87810447 entropy T*S EENTRO = 0.01169475 eigenvalues EBANDS = -5298.69679593 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.91675977 eV energy without entropy = -843.92845452 energy(sigma->0) = -843.92065802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.2583172E-02 (-0.6960462E-03) number of electron 560.0000293 magnetization augmentation part 41.6155803 magnetization Broyden mixing: rms(total) = 0.12153E-01 rms(broyden)= 0.12140E-01 rms(prec ) = 0.22164E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4922 2.9025 2.5099 1.1345 1.1345 0.8966 0.9335 0.9335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77834.76713748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.97654941 PAW double counting = 81543.85455332 -81147.07812148 entropy T*S EENTRO = 0.01168134 eigenvalues EBANDS = -5280.53936722 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.91417660 eV energy without entropy = -843.92585794 energy(sigma->0) = -843.91807038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.6784956E-03 (-0.3566603E-03) number of electron 560.0000293 magnetization augmentation part 41.6203032 magnetization Broyden mixing: rms(total) = 0.12948E-01 rms(broyden)= 0.12943E-01 rms(prec ) = 0.18054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4817 2.9993 2.5389 1.1106 1.1106 1.1411 1.1411 0.9058 0.9058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77848.89072189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.06059100 PAW double counting = 81454.21567390 -81057.39289928 entropy T*S EENTRO = 0.01169360 eigenvalues EBANDS = -5266.54685793 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.91485510 eV energy without entropy = -843.92654870 energy(sigma->0) = -843.91875296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2840520E-02 (-0.2443215E-03) number of electron 560.0000293 magnetization augmentation part 41.6190168 magnetization Broyden mixing: rms(total) = 0.86984E-02 rms(broyden)= 0.86903E-02 rms(prec ) = 0.12444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5422 3.4199 2.4964 1.9229 1.0509 1.0509 1.0357 0.9357 0.9837 0.9837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77857.45169565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.09297197 PAW double counting = 81499.19549314 -81102.37185873 entropy T*S EENTRO = 0.01169788 eigenvalues EBANDS = -5258.02196974 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.91769562 eV energy without entropy = -843.92939350 energy(sigma->0) = -843.92159491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4001716E-02 (-0.8055003E-04) number of electron 560.0000293 magnetization augmentation part 41.6190840 magnetization Broyden mixing: rms(total) = 0.39431E-02 rms(broyden)= 0.39388E-02 rms(prec ) = 0.62660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7061 4.8051 2.7935 2.4967 1.0655 1.0655 1.0897 1.0897 0.8870 0.8870 0.8809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77867.25010422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.12666561 PAW double counting = 81560.06549763 -81163.23908706 entropy T*S EENTRO = 0.01170586 eigenvalues EBANDS = -5248.26404066 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.92169733 eV energy without entropy = -843.93340319 energy(sigma->0) = -843.92559928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3150460E-02 (-0.7669773E-04) number of electron 560.0000293 magnetization augmentation part 41.6168183 magnetization Broyden mixing: rms(total) = 0.36451E-02 rms(broyden)= 0.36426E-02 rms(prec ) = 0.43187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7053 5.4387 2.7782 2.4575 1.0270 1.0270 1.2748 0.9599 0.9599 1.0017 1.0017 0.8314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77873.74992646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.14260315 PAW double counting = 81602.90351345 -81206.08573808 entropy T*S EENTRO = 0.01170054 eigenvalues EBANDS = -5241.77466589 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.92484779 eV energy without entropy = -843.93654833 energy(sigma->0) = -843.92874797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1082239E-02 (-0.2135144E-04) number of electron 560.0000293 magnetization augmentation part 41.6165920 magnetization Broyden mixing: rms(total) = 0.22214E-02 rms(broyden)= 0.22198E-02 rms(prec ) = 0.27422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6647 5.6324 2.7799 2.4621 1.3943 1.0086 1.0086 0.9805 0.9805 0.9869 0.9869 0.8778 0.8778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77874.94895507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.14035307 PAW double counting = 81580.37338753 -81183.55540487 entropy T*S EENTRO = 0.01170077 eigenvalues EBANDS = -5240.57467696 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.92593003 eV energy without entropy = -843.93763080 energy(sigma->0) = -843.92983029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2508 total energy-change (2. order) :-0.5998038E-03 (-0.3059481E-05) number of electron 560.0000293 magnetization augmentation part 41.6168711 magnetization Broyden mixing: rms(total) = 0.14570E-02 rms(broyden)= 0.14567E-02 rms(prec ) = 0.18734E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8264 6.9444 2.9877 2.5482 2.2876 0.9560 0.9560 1.1286 1.1286 1.0108 1.0108 0.8817 0.9516 0.9516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77875.46010674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.13708629 PAW double counting = 81576.00172639 -81179.18398005 entropy T*S EENTRO = 0.01170291 eigenvalues EBANDS = -5240.06062415 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.92652983 eV energy without entropy = -843.93823274 energy(sigma->0) = -843.93043080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2643 total energy-change (2. order) :-0.7102095E-03 (-0.4308825E-05) number of electron 560.0000293 magnetization augmentation part 41.6171956 magnetization Broyden mixing: rms(total) = 0.66864E-03 rms(broyden)= 0.66780E-03 rms(prec ) = 0.86391E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8289 7.1668 3.3702 2.5596 2.3818 1.3638 0.9748 0.9748 1.0726 1.0726 0.9269 0.8865 0.8865 0.9838 0.9838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77876.13735162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.13273168 PAW double counting = 81571.33947395 -81174.52244300 entropy T*S EENTRO = 0.01170373 eigenvalues EBANDS = -5239.37902029 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.92724004 eV energy without entropy = -843.93894377 energy(sigma->0) = -843.93114129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2364 total energy-change (2. order) :-0.1592624E-03 (-0.2446344E-05) number of electron 560.0000293 magnetization augmentation part 41.6172057 magnetization Broyden mixing: rms(total) = 0.49356E-03 rms(broyden)= 0.49271E-03 rms(prec ) = 0.59412E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8302 7.6005 3.6202 2.7112 2.4425 1.4425 1.1325 1.1325 0.9468 0.9468 1.0147 1.0147 0.9109 0.9109 0.8129 0.8129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77876.28179935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.13346142 PAW double counting = 81571.13204337 -81174.31536652 entropy T*S EENTRO = 0.01170307 eigenvalues EBANDS = -5239.23510680 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.92739931 eV energy without entropy = -843.93910237 energy(sigma->0) = -843.93130033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.6750513E-04 (-0.4982624E-06) number of electron 560.0000293 magnetization augmentation part 41.6171795 magnetization Broyden mixing: rms(total) = 0.45194E-03 rms(broyden)= 0.45186E-03 rms(prec ) = 0.50316E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8320 7.6389 3.7712 2.7727 2.4484 1.7671 1.2222 1.2222 0.9746 0.9746 0.9303 0.9303 1.0585 1.0585 0.8242 0.8592 0.8592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77876.31486427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.13433080 PAW double counting = 81570.29005216 -81173.47287271 entropy T*S EENTRO = 0.01170294 eigenvalues EBANDS = -5239.20348124 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.92746681 eV energy without entropy = -843.93916975 energy(sigma->0) = -843.93136779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2884636E-04 (-0.3292302E-06) number of electron 560.0000293 magnetization augmentation part 41.6171535 magnetization Broyden mixing: rms(total) = 0.23643E-03 rms(broyden)= 0.23628E-03 rms(prec ) = 0.26929E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8604 7.7761 4.1824 2.8933 2.4624 2.0753 1.4163 0.9690 0.9690 1.1146 1.1146 1.0836 1.0836 0.9288 0.9288 0.9326 0.8481 0.8481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77876.30796863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.13487334 PAW double counting = 81571.23797303 -81174.42029211 entropy T*S EENTRO = 0.01170297 eigenvalues EBANDS = -5239.21144977 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.92749566 eV energy without entropy = -843.93919863 energy(sigma->0) = -843.93139665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1087626E-04 (-0.1504879E-06) number of electron 560.0000293 magnetization augmentation part 41.6171398 magnetization Broyden mixing: rms(total) = 0.15528E-03 rms(broyden)= 0.15518E-03 rms(prec ) = 0.17407E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8724 7.9142 4.5764 2.9097 2.5252 2.0290 2.0290 0.9891 0.9891 1.1575 1.1575 1.0756 1.0756 0.8959 0.8959 0.9204 0.8800 0.8800 0.8038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77876.31952850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.13531667 PAW double counting = 81571.61253160 -81174.79471881 entropy T*S EENTRO = 0.01170341 eigenvalues EBANDS = -5239.20047641 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.92750653 eV energy without entropy = -843.93920994 energy(sigma->0) = -843.93140767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2786343E-05 (-0.6525615E-07) number of electron 560.0000293 magnetization augmentation part 41.6171398 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45917.91049451 -Hartree energ DENC = -77876.33293261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.13544290 PAW double counting = 81571.54354695 -81174.72580930 entropy T*S EENTRO = 0.01170343 eigenvalues EBANDS = -5239.18712620 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.92750932 eV energy without entropy = -843.93921275 energy(sigma->0) = -843.93141046 -------------------------------------------------------------------------------------------------------- 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 -90.2797 2 -90.2911 3 -90.2002 4 -89.9839 5 -90.0596 6 -90.2323 7 -90.4618 8 -90.1748 9 -90.2380 10 -90.2877 11 -89.9601 12 -90.3860 13 -90.2210 14 -90.2472 15 -90.4189 16 -90.2696 17 -91.0846 18 -89.9955 19 -90.3449 20 -90.2022 21 -90.3537 22 -90.2117 23 -90.1678 24 -90.5116 25 -89.9776 26 -90.5204 27 -90.1981 28 -91.1111 29 -90.7040 30 -90.4811 31 -91.0616 32 -75.4822 33 -76.2666 34 -76.1529 35 -76.0441 36 -76.4948 37 -76.0927 38 -76.1471 39 -75.9450 40 -76.0809 41 -76.2475 42 -76.0903 43 -75.7601 44 -76.1770 45 -76.2864 46 -76.1776 47 -76.6004 48 -75.5093 49 -75.9800 50 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0.027426 1.07195 8.73013 3.43572 0.006345 -0.004884 0.000735 0.82611 8.53496 10.86184 0.268673 -0.134360 -0.046396 3.47007 8.49364 5.35472 -0.006673 -0.039339 -0.055523 3.33630 8.18877 12.62554 0.037679 -0.177849 0.052695 6.05402 1.68671 9.06180 0.030520 -0.050507 -0.177253 8.43817 0.96283 7.22206 0.071471 -0.023388 -0.073015 7.92628 1.18554 14.44850 0.109346 0.003485 -0.050134 5.77992 3.59475 3.48153 0.051423 -0.010290 0.015614 5.81259 4.13731 10.80144 -0.167034 0.841408 -0.166185 8.21829 3.38571 5.37797 0.022963 0.044945 -0.052530 8.13614 3.44083 12.55856 -0.073508 0.051114 0.020262 6.12592 6.61369 9.02469 -0.052207 -0.064556 0.139083 8.50051 5.89070 7.14882 0.054009 0.027123 0.052548 7.96898 6.40187 15.26691 -0.556122 -0.230077 0.056735 5.85112 8.47203 3.45956 0.038272 -0.001190 0.028225 5.71534 9.01134 10.85393 0.413714 -0.659677 0.631618 8.31669 8.28469 5.30648 -0.001435 0.012368 -0.078833 8.16647 8.34097 12.76417 -0.035946 -0.017801 0.059668 9.40188 3.77475 15.24307 -0.077522 0.072140 0.108395 5.29734 2.08531 15.23732 -0.001585 0.878087 0.596420 5.67630 4.94426 16.65629 0.573050 0.628120 1.843430 0.66226 0.16681 2.42295 -0.010087 -0.014272 0.005932 0.75887 0.29854 10.27441 -0.114966 0.017107 -0.086544 2.90234 2.36454 6.28998 0.002187 0.015942 0.020831 2.95758 1.82609 12.94258 -0.005297 0.014339 0.018515 1.46938 2.63659 2.52250 0.007709 0.035722 -0.002556 1.48663 2.71351 9.72389 -0.019315 -0.151110 -0.089712 4.03951 4.78911 6.27773 0.021744 -0.081018 -0.021360 3.47444 4.29012 13.95312 0.088108 0.242758 0.332270 4.49760 3.02877 4.31449 0.031471 -0.021166 -0.003714 4.33448 3.67200 11.26242 -0.490719 -0.670714 1.296128 2.13493 4.26225 4.55615 -0.043002 0.020978 0.005922 1.90002 3.96175 12.03980 0.041868 0.020545 0.053283 2.56977 0.70314 8.34894 0.032388 -0.002800 -0.030774 1.47578 0.70630 14.93051 -0.076004 -0.031167 -0.024772 0.10127 1.42851 7.87645 -0.035869 0.025476 -0.040226 8.73465 2.24652 15.41698 0.006103 0.005842 -0.005578 0.45962 5.08884 2.57202 -0.006015 -0.007213 0.013557 0.65559 5.15467 10.10537 -0.239958 0.141685 -0.419050 2.96912 7.25033 6.28584 -0.015675 0.055286 -0.022000 3.66847 6.69618 13.16880 0.025138 0.078728 0.323019 1.58035 7.44972 2.50044 0.003849 -0.006784 0.003585 1.36834 7.60243 9.65692 -0.026511 0.113087 0.027024 4.07443 9.68731 6.28742 0.021057 -0.035967 0.007674 3.64795 9.19679 13.86114 -0.001955 0.015182 0.014893 4.60886 7.90561 4.34981 0.019616 0.002958 0.012781 4.25067 8.49844 11.33230 0.318517 0.129984 -0.324150 2.24022 9.12930 4.50392 -0.028056 0.024351 0.011646 1.78973 8.43479 12.17374 -0.022952 -0.010658 0.000257 2.66471 5.64461 8.39878 0.058349 0.020905 -0.076311 0.24468 6.27738 7.66230 -0.013381 0.060349 -0.080283 9.03328 5.26756 15.89358 0.075216 -0.062426 0.026275 5.40179 9.64412 2.45033 0.006871 -0.016159 -0.000811 5.57307 0.80063 10.34514 0.078095 -0.046022 0.225712 7.93010 1.91788 6.01076 -0.026778 0.031243 0.024705 7.63132 1.95224 13.02384 0.003974 -0.062987 0.040596 6.30340 2.32626 2.53849 -0.015522 0.020232 0.000282 6.38445 3.18246 9.61212 0.064676 -0.068577 0.161456 8.53081 4.35370 6.64493 -0.007963 -0.095628 -0.049901 8.95407 4.17768 13.72774 0.062758 0.024248 0.011015 9.46665 3.22759 4.35691 0.060720 -0.028812 -0.015614 9.18737 3.20005 11.41404 1.206985 -0.322469 -1.855323 6.94432 3.96806 4.55966 -0.050971 0.014922 -0.000062 6.84748 4.25079 12.05445 -0.042411 0.006096 -0.050109 7.35881 0.96868 8.43178 -0.082231 0.024950 0.062335 6.51092 0.94558 15.25296 -0.052502 -0.080551 0.001709 4.91743 1.83061 7.91856 0.058653 0.011816 0.065656 3.83326 1.45172 15.52206 0.009119 -0.124814 0.014955 5.36508 4.78358 2.47861 -0.006504 0.001976 -0.021066 5.69316 5.66081 10.26478 -0.191232 0.053973 -0.342571 8.01512 6.79763 5.89224 -0.030035 0.044962 -0.011293 8.10105 7.00118 13.72259 0.126812 0.023344 -0.040282 6.34351 7.18914 2.52059 0.007776 0.014203 0.000856 6.28342 8.11344 9.62901 -0.014336 0.106445 -0.080999 8.63301 9.22321 6.59846 0.010018 -0.033605 0.004150 8.63456 9.53008 13.90399 -0.010548 0.109115 0.032170 9.56397 8.15141 4.28599 0.068173 -0.026014 -0.001645 9.09184 8.09275 11.38789 -0.694094 0.307985 1.658962 7.04670 8.88143 4.49138 -0.066763 0.044429 -0.017687 6.72523 8.84143 12.16504 -0.063725 0.030183 -0.051464 7.52852 6.07982 8.43060 -0.014696 -0.010630 -0.024612 6.52613 5.61618 15.33514 -1.170654 -0.114658 0.947431 5.03364 6.65883 7.83177 -0.008909 0.019202 -0.063200 3.89473 6.01195 15.95992 -0.000737 0.378327 0.624065 5.50397 3.30056 16.29982 -0.685743 1.068596 -0.170731 5.28718 2.64344 13.68801 -0.122932 -0.040357 -0.088562 8.08431 7.60150 16.37275 0.135490 0.016224 0.055352 1.18118 3.56383 15.76546 -0.021498 0.063479 -0.056254 1.59941 6.30652 14.64102 0.195601 -0.110729 0.165722 6.82507 4.62298 17.88618 -0.477375 0.295391 -0.365095 4.50372 6.04690 18.20728 -0.863891 -0.275718 -5.540367 0.96997 1.11061 2.51920 0.002303 -0.015472 -0.010624 1.91101 2.92067 1.70578 0.006912 -0.015768 0.000282 0.89969 5.98315 2.57297 0.008637 0.006248 -0.006184 2.01151 7.69841 1.66639 -0.000389 -0.012964 0.014735 5.73694 0.83651 2.53741 0.004498 -0.011827 -0.026126 6.67964 2.59178 1.68331 0.001687 -0.011279 0.003306 5.73957 5.70577 2.54378 0.014103 0.015799 -0.007424 6.73312 7.44186 1.66745 0.006280 -0.018390 0.009226 5.98801 2.23245 13.13908 0.076937 -0.037589 -0.124678 0.79603 0.15042 14.50005 -0.010336 0.012031 0.010710 7.48717 8.36112 16.28214 -0.036568 0.043832 0.011330 1.44058 2.62084 15.79722 0.032260 -0.063071 0.013260 1.13274 5.98316 15.43716 -0.061118 0.056240 -0.033661 7.68319 5.06502 18.02660 -0.464183 0.225539 -0.336857 4.97561 5.79435 18.93574 2.235001 -1.026454 3.692412 3.60532 6.58187 16.87557 1.213634 -2.142261 -2.213411 ----------------------------------------------------------------------------------- total drift: 0.047634 0.006849 0.044973 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -843.9275093200 eV energy without entropy= -843.9392127532 energy(sigma->0) = -843.93141046 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.989 0.505 2.126 4 0.627 0.982 0.503 2.113 5 0.623 0.996 0.530 2.149 6 0.619 0.975 0.509 2.103 7 0.604 0.920 0.467 1.990 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.621 0.948 0.467 2.036 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.517 2.119 13 0.619 0.975 0.508 2.102 14 0.625 0.992 0.521 2.138 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.046 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.036 0.561 2.234 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.937 0.462 2.017 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.518 2.116 28 0.601 0.898 0.438 1.937 29 0.622 0.952 0.471 2.045 30 0.626 0.974 0.493 2.094 31 0.592 0.761 0.316 1.668 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 2.979 0.006 4.220 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.234 2.990 0.006 4.230 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.237 3.007 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.960 0.006 4.202 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 2.981 0.006 4.225 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.004 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.233 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.951 0.006 4.198 63 1.239 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.990 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.242 2.999 0.007 4.248 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.241 76 1.241 2.956 0.007 4.203 77 1.231 3.005 0.005 4.241 78 1.245 2.974 0.008 4.226 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.005 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.970 0.004 4.204 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.949 0.005 4.188 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 4.214 91 1.231 3.008 0.005 4.244 92 1.240 2.944 0.006 4.191 93 1.231 3.007 0.005 4.242 94 1.235 2.907 0.006 4.147 95 1.231 2.965 0.004 4.201 96 1.246 2.983 0.011 4.240 97 1.243 2.957 0.011 4.211 98 1.246 2.957 0.011 4.214 99 1.246 2.954 0.011 4.210 100 1.241 2.935 0.009 4.185 101 1.258 2.878 0.010 4.146 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.155 114 0.150 0.006 0.000 0.156 115 0.151 0.006 0.000 0.157 116 0.179 0.008 0.001 0.188 117 0.107 0.003 0.000 0.111 -------------------------------------------------- tot 108.09 238.87 15.92 362.87 total amount of memory used by VASP MPI-rank0 426135. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12069. 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): 1046.435 User time (sec): 850.309 System time (sec): 196.126 Elapsed time (sec): 1046.640 Maximum memory used (kb): 942932. Average memory used (kb): N/A Minor page faults: 315486 Major page faults: 0 Voluntary context switches: 22623