vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 20:52:38 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.322 0.595 0.616- 39 1.63 99 1.64 51 1.64 94 1.67 11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.085 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.342 0.840 0.539- 51 1.61 57 1.61 55 1.63 59 1.63 15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.425 0.461- 41 1.62 80 1.62 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 0.817 0.657 0.652- 92 1.63 97 1.63 82 1.65 62 1.68 25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.544 0.216 0.651- 95 1.60 78 1.62 96 1.64 76 1.67 31 0.598 0.497 0.709- 92 1.61 100 1.61 95 1.62 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 0.553- 3 1.64 7 1.65 36 0.151 0.271 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.356 0.439 0.595- 10 1.63 7 1.63 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.67 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 0.406 0.514- 5 1.60 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.073 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.897 0.230 0.658- 17 1.65 29 1.68 48 0.047 0.522 0.110- 104 1.00 4 1.61 49 0.067 0.529 0.431- 5 1.63 8 1.63 50 0.305 0.744 0.268- 9 1.63 13 1.63 51 0.376 0.688 0.562- 14 1.61 10 1.64 52 0.162 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.780 0.412- 12 1.62 8 1.62 54 0.418 0.994 0.268- 2 1.63 13 1.63 55 0.374 0.944 0.592- 3 1.62 14 1.63 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.61 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.183 0.866 0.520- 12 1.63 14 1.63 60 0.273 0.579 0.358- 8 1.63 9 1.63 61 0.025 0.644 0.327- 23 1.62 8 1.62 62 0.928 0.541 0.678- 29 1.67 24 1.68 63 0.554 0.990 0.105- 106 1.00 25 1.61 64 0.572 0.082 0.442- 26 1.62 15 1.63 65 0.814 0.197 0.257- 16 1.62 20 1.62 66 0.783 0.200 0.556- 21 1.64 17 1.64 67 0.647 0.239 0.108- 107 0.97 18 1.67 68 0.655 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.919 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.943 0.328 0.487- 21 1.57 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.436 0.515- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.651- 17 1.65 30 1.67 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.395 0.150 0.663- 30 1.62 3 1.65 79 0.551 0.491 0.106- 108 1.00 18 1.61 80 0.584 0.581 0.438- 19 1.62 22 1.62 81 0.823 0.698 0.252- 23 1.62 27 1.63 82 0.831 0.718 0.586- 28 1.65 24 1.65 83 0.651 0.738 0.108- 109 0.97 25 1.66 84 0.645 0.833 0.411- 26 1.62 22 1.62 85 0.886 0.947 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.593- 17 1.66 28 1.71 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.68 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.672 0.574 0.657- 31 1.61 24 1.63 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.403 0.610 0.678- 10 1.67 95 0.568 0.336 0.696- 30 1.60 31 1.62 96 0.543 0.272 0.585- 110 0.98 30 1.64 97 0.830 0.780 0.699- 112 0.97 24 1.63 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 0.704 0.473 0.760- 115 0.96 31 1.61 101 0.455 0.626 0.776- 116 1.11 102 0.100 0.114 0.108- 32 1.00 103 0.196 0.300 0.073- 36 0.97 104 0.092 0.614 0.110- 48 1.00 105 0.206 0.790 0.071- 52 0.97 106 0.589 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.589 0.586 0.109- 79 1.00 109 0.691 0.764 0.071- 83 0.97 110 0.614 0.230 0.561- 96 0.98 111 0.082 0.016 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.148 0.269 0.674- 98 0.98 114 0.116 0.614 0.658- 99 0.98 115 0.790 0.515 0.769- 100 0.96 116 0.521 0.586 0.811- 101 1.11 117 0.358 0.693 0.723- 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 0.303768090 0.088779860 0.609107510 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342430190 0.348274150 0.536792040 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.321825280 0.594788630 0.615584900 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342313770 0.840096030 0.538916700 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.813308950 0.121395350 0.616581520 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834912930 0.353221590 0.536045980 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.816924170 0.656997710 0.651702840 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837763700 0.855807070 0.544892530 0.964913530 0.387535430 0.650743400 0.544259720 0.215652970 0.651095970 0.597549170 0.497037110 0.708865210 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.303798420 0.187498200 0.552546270 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.356102470 0.439066290 0.595088120 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.194656030 0.406410930 0.513970420 0.263719420 0.072158670 0.356370560 0.151431390 0.072676040 0.637246530 0.010392970 0.146599630 0.336202620 0.896533120 0.230364970 0.657988780 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.376272710 0.688013750 0.561704820 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374074730 0.943804280 0.591737720 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183419710 0.865807640 0.519637880 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.927744440 0.541312230 0.677994630 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.782868480 0.200326750 0.555946750 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.918559860 0.428799350 0.586121660 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.702534680 0.436227250 0.514595360 0.755190000 0.099409530 0.359906590 0.667974020 0.097113910 0.651105260 0.504645980 0.187864810 0.338000330 0.394511180 0.149696150 0.662695050 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.830651200 0.718362830 0.586080440 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.886041900 0.978123430 0.593498870 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689998910 0.907465770 0.519311630 0.772605710 0.623934630 0.359856240 0.671915820 0.574059280 0.656747620 0.516571310 0.683355240 0.334295690 0.402986340 0.609879610 0.677857850 0.568074290 0.336177190 0.696321270 0.542719790 0.271552340 0.584893910 0.829704460 0.779977250 0.698811560 0.120802660 0.365751240 0.672847890 0.164049630 0.647481630 0.624800290 0.703968790 0.472630150 0.760440470 0.455451090 0.626479830 0.776412720 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 0.614323110 0.229504990 0.561098880 0.081661340 0.015709900 0.618886670 0.768534820 0.858250550 0.694953890 0.147549260 0.268848340 0.674141270 0.115573410 0.614206100 0.658474940 0.789988060 0.515158070 0.769181130 0.521015740 0.586019000 0.811488590 0.358272340 0.693088120 0.723431260 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 0.30376809 0.08877986 0.60910751 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34243019 0.34827415 0.53679204 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32182528 0.59478863 0.61558490 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34231377 0.84009603 0.53891670 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81330895 0.12139535 0.61658152 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83491293 0.35322159 0.53604598 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81692417 0.65699771 0.65170284 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83776370 0.85580707 0.54489253 0.96491353 0.38753543 0.65074340 0.54425972 0.21565297 0.65109597 0.59754917 0.49703711 0.70886521 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30379842 0.18749820 0.55254627 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35610247 0.43906629 0.59508812 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19465603 0.40641093 0.51397042 0.26371942 0.07215867 0.35637056 0.15143139 0.07267604 0.63724653 0.01039297 0.14659963 0.33620262 0.89653312 0.23036497 0.65798878 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37627271 0.68801375 0.56170482 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37407473 0.94380428 0.59173772 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18341971 0.86580764 0.51963788 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92774444 0.54131223 0.67799463 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78286848 0.20032675 0.55594675 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91855986 0.42879935 0.58612166 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70253468 0.43622725 0.51459536 0.75519000 0.09940953 0.35990659 0.66797402 0.09711391 0.65110526 0.50464598 0.18786481 0.33800033 0.39451118 0.14969615 0.66269505 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.83065120 0.71836283 0.58608044 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88604190 0.97812343 0.59349887 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68999891 0.90746577 0.51931163 0.77260571 0.62393463 0.35985624 0.67191582 0.57405928 0.65674762 0.51657131 0.68335524 0.33429569 0.40298634 0.60987961 0.67785785 0.56807429 0.33617719 0.69632127 0.54271979 0.27155234 0.58489391 0.82970446 0.77997725 0.69881156 0.12080266 0.36575124 0.67284789 0.16404963 0.64748163 0.62480029 0.70396879 0.47263015 0.76044047 0.45545109 0.62647983 0.77641272 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 0.61432311 0.22950499 0.56109888 0.08166134 0.01570990 0.61888667 0.76853482 0.85825055 0.69495389 0.14754926 0.26884834 0.67414127 0.11557341 0.61420610 0.65847494 0.78998806 0.51515807 0.76918113 0.52101574 0.58601900 0.81148859 0.35827234 0.69308812 0.72343126 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.96001347 0.86509937 14.26997583 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33674935 3.39369477 12.57579214 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.13596851 5.79581074 14.42172605 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33561492 8.18616455 12.62556799 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.92514267 1.18291514 14.44507454 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13565876 3.44190420 12.55831368 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.96037053 6.40199593 15.26788559 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.16343758 8.33925795 12.76556783 9.40242621 3.77626924 15.24540814 5.30344087 2.10139155 15.25366803 5.82271033 4.84328865 16.60706730 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.96030902 1.82704246 12.94487720 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.46997642 4.27840243 13.94153405 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.89679065 3.96019815 12.04113453 2.56976642 0.70313717 8.34893544 1.47559592 0.70817859 14.92920779 0.10127243 1.42851371 7.87644740 8.73610561 2.24474998 15.41515058 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.66652169 6.70422614 13.15944078 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64510387 9.19673092 13.86304195 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78730035 8.43670670 12.17390997 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 9.04023870 5.27471959 15.88384123 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.62852099 1.95204796 13.02454256 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.95074121 4.17835808 13.73147069 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.84572273 4.25073792 12.05577542 7.35881302 0.96867827 8.43177642 6.50895260 0.94630902 15.25388568 4.91743192 1.83061483 7.91856357 3.84424318 1.45868719 15.52540757 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.09413110 6.99995729 13.73050500 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.63387581 9.53114770 13.90430161 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72357018 8.84263685 12.16626669 7.52851727 6.07981869 8.43059684 6.54736276 5.59381732 15.38607308 5.03363615 6.65883213 7.83177245 3.92682785 5.94286208 15.88063680 5.53549767 3.27581812 16.31319189 5.28843530 2.64609290 13.70270736 8.08490576 7.60034792 16.37153361 1.17713978 3.56399712 15.76326506 1.59855209 6.30926820 14.63762126 6.85969716 4.60545942 17.81535599 4.43806117 6.10461994 18.18954875 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 5.98616097 2.23637006 13.14524501 0.79573423 0.15308229 14.49907886 7.48884922 8.36306800 16.28115735 1.43776721 2.61974426 15.79356595 1.12618429 5.98502078 15.42654018 7.69789645 5.01986508 18.02012938 5.07694410 5.71035666 19.01129501 3.49112033 6.75367243 16.94831606 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426132. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12066. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4226361E+04 (-0.2384850E+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 = 46033.20715471 -Hartree energ DENC = -76159.73673065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.74363335 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02547044 eigenvalues EBANDS = -1918.93812935 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.36131490 eV energy without entropy = 4226.33584446 energy(sigma->0) = 4226.35282475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4650046E+04 (-0.4551969E+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 = 46033.20715471 -Hartree energ DENC = -76159.73673065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.74363335 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01778726 eigenvalues EBANDS = -6568.97643605 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.68467497 eV energy without entropy = -423.70246224 energy(sigma->0) = -423.69060406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5146386E+03 (-0.5122489E+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 = 46033.20715471 -Hartree energ DENC = -76159.73673065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.74363335 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01273867 eigenvalues EBANDS = -7083.60994557 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -938.32323308 eV energy without entropy = -938.33597175 energy(sigma->0) = -938.32747930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1240121E+02 (-0.1235629E+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 = 46033.20715471 -Hartree energ DENC = -76159.73673065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.74363335 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01261149 eigenvalues EBANDS = -7096.01103092 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -950.72444562 eV energy without entropy = -950.73705710 energy(sigma->0) = -950.72864944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3979339E+00 (-0.3974454E+00) number of electron 560.0000266 magnetization augmentation part 51.8408878 magnetization Broyden mixing: rms(total) = 0.81230E+01 rms(broyden)= 0.81174E+01 rms(prec ) = 0.84368E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -76159.73673065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.74363335 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01258799 eigenvalues EBANDS = -7096.40894128 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -951.12237948 eV energy without entropy = -951.13496747 energy(sigma->0) = -951.12657547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1082235E+03 (-0.4726237E+02) number of electron 560.0000230 magnetization augmentation part 42.0972706 magnetization Broyden mixing: rms(total) = 0.37667E+01 rms(broyden)= 0.37643E+01 rms(prec ) = 0.38000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1259 1.1259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77469.76293435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.55606027 PAW double counting = 45836.94909621 -45440.25991851 entropy T*S EENTRO = 0.01159596 eigenvalues EBANDS = -5738.31709812 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.89887283 eV energy without entropy = -842.91046879 energy(sigma->0) = -842.90273815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3480 total energy-change (2. order) : 0.5337071E+00 (-0.1470179E+01) number of electron 560.0000227 magnetization augmentation part 41.5056067 magnetization Broyden mixing: rms(total) = 0.14673E+01 rms(broyden)= 0.14670E+01 rms(prec ) = 0.14958E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2684 1.2428 1.2939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77672.24032886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1808.94412186 PAW double counting = 65202.02344786 -64804.86348437 entropy T*S EENTRO = 0.01160005 eigenvalues EBANDS = -5546.16484802 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.36516577 eV energy without entropy = -842.37676582 energy(sigma->0) = -842.36903245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.3499627E+00 (-0.1075277E+00) number of electron 560.0000228 magnetization augmentation part 41.6544989 magnetization Broyden mixing: rms(total) = 0.61193E+00 rms(broyden)= 0.61190E+00 rms(prec ) = 0.62996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4820 1.0624 1.0624 2.3211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77774.18704617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.11914850 PAW double counting = 75279.79576426 -74882.76353049 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5447.91546073 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.01520310 eV energy without entropy = -842.02679893 energy(sigma->0) = -842.01906838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.4177714E-01 (-0.4761067E-01) number of electron 560.0000227 magnetization augmentation part 41.6373872 magnetization Broyden mixing: rms(total) = 0.12485E+00 rms(broyden)= 0.12474E+00 rms(prec ) = 0.13862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3834 2.5290 1.1196 1.1196 0.7655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77884.42037204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1817.98520555 PAW double counting = 82254.16507195 -81857.53717170 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5342.10208133 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.97342597 eV energy without entropy = -841.98502187 energy(sigma->0) = -841.97729127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) : 0.1547747E-01 (-0.9630234E-02) number of electron 560.0000228 magnetization augmentation part 41.5838390 magnetization Broyden mixing: rms(total) = 0.69542E-01 rms(broyden)= 0.69506E-01 rms(prec ) = 0.78988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 2.5533 1.6216 1.0095 1.0095 0.7355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77916.77463471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.18652880 PAW double counting = 82965.36582943 -82568.80502456 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5310.86656898 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.95794849 eV energy without entropy = -841.96954432 energy(sigma->0) = -841.96181377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.2621265E-02 (-0.1614676E-02) number of electron 560.0000228 magnetization augmentation part 41.5809254 magnetization Broyden mixing: rms(total) = 0.32816E-01 rms(broyden)= 0.32806E-01 rms(prec ) = 0.43243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 2.5722 2.0699 1.0418 1.0418 0.9743 0.7960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77936.58256942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.46404713 PAW double counting = 82531.64080390 -82134.98363667 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5291.42989370 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.95532723 eV energy without entropy = -841.96692306 energy(sigma->0) = -841.95919251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.2759815E-02 (-0.6030504E-03) number of electron 560.0000228 magnetization augmentation part 41.5830098 magnetization Broyden mixing: rms(total) = 0.14132E-01 rms(broyden)= 0.14121E-01 rms(prec ) = 0.24743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4521 2.7521 2.5202 1.1314 1.1314 0.8202 0.9047 0.9047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77952.47544557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.59236169 PAW double counting = 82269.65560799 -81872.93667973 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5275.72433332 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.95256741 eV energy without entropy = -841.96416325 energy(sigma->0) = -841.95643269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3425882E-03 (-0.4079734E-03) number of electron 560.0000228 magnetization augmentation part 41.5856057 magnetization Broyden mixing: rms(total) = 0.11823E-01 rms(broyden)= 0.11815E-01 rms(prec ) = 0.18027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 2.8684 2.5602 1.1289 1.1289 1.1334 1.1334 0.7956 0.7956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77967.57703877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.67754840 PAW double counting = 82109.32866858 -81712.56575171 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5260.75225804 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.95291000 eV energy without entropy = -841.96450584 energy(sigma->0) = -841.95677528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.2573020E-02 (-0.1889156E-03) number of electron 560.0000228 magnetization augmentation part 41.5843253 magnetization Broyden mixing: rms(total) = 0.92619E-02 rms(broyden)= 0.92573E-02 rms(prec ) = 0.13418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4239 3.0346 2.5442 1.6073 1.0720 1.0720 1.0396 0.8226 0.8226 0.8002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77976.64426074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.72168457 PAW double counting = 82134.47768212 -81737.71612504 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5251.73038546 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.95548302 eV energy without entropy = -841.96707886 energy(sigma->0) = -841.95934830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3738749E-02 (-0.6997239E-04) number of electron 560.0000228 magnetization augmentation part 41.5841969 magnetization Broyden mixing: rms(total) = 0.40157E-02 rms(broyden)= 0.40120E-02 rms(prec ) = 0.71213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6466 4.6362 2.6710 2.4784 1.0464 1.0464 1.0725 1.0725 0.8144 0.8141 0.8141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77985.60412353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.75196547 PAW double counting = 82192.53266606 -81795.77049213 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5242.80515918 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.95922177 eV energy without entropy = -841.97081761 energy(sigma->0) = -841.96308705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.3739591E-02 (-0.8305540E-04) number of electron 560.0000228 magnetization augmentation part 41.5834724 magnetization Broyden mixing: rms(total) = 0.36866E-02 rms(broyden)= 0.36838E-02 rms(prec ) = 0.45810E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7065 5.4107 2.6188 2.4888 1.4239 1.0740 1.0740 1.0281 1.0281 0.8229 0.8229 0.9798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77993.78705179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.77487146 PAW double counting = 82235.86882703 -81839.11065876 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5234.64487084 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.96296136 eV energy without entropy = -841.97455720 energy(sigma->0) = -841.96682664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1741715E-02 (-0.4308992E-04) number of electron 560.0000228 magnetization augmentation part 41.5827739 magnetization Broyden mixing: rms(total) = 0.26760E-02 rms(broyden)= 0.26727E-02 rms(prec ) = 0.31640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6632 5.5700 2.6785 2.4671 1.7968 1.0643 1.0643 1.0152 1.0152 0.8481 0.8481 0.7957 0.7957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77995.74427615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.77551576 PAW double counting = 82221.05814634 -81824.30102582 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5232.68898475 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.96470308 eV energy without entropy = -841.97629891 energy(sigma->0) = -841.96856836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.6446328E-03 (-0.4132030E-05) number of electron 560.0000228 magnetization augmentation part 41.5828881 magnetization Broyden mixing: rms(total) = 0.17352E-02 rms(broyden)= 0.17348E-02 rms(prec ) = 0.20801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7693 6.4596 2.9145 2.4490 2.4490 1.0153 1.0153 1.0428 1.0428 1.0503 1.0503 0.8775 0.8173 0.8173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77996.28826424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.77138480 PAW double counting = 82219.68484539 -81822.92798450 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5232.14125070 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.96534771 eV energy without entropy = -841.97694355 energy(sigma->0) = -841.96921299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2769 total energy-change (2. order) :-0.5868113E-03 (-0.6264553E-05) number of electron 560.0000228 magnetization augmentation part 41.5833522 magnetization Broyden mixing: rms(total) = 0.77351E-03 rms(broyden)= 0.77177E-03 rms(prec ) = 0.95223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7829 7.0660 3.2317 2.5724 2.4042 1.0196 1.0196 1.0409 1.0409 1.0448 1.0448 0.9092 0.9092 0.8285 0.8285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77996.89656077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.76654373 PAW double counting = 82218.35444492 -81821.59716424 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5231.52911970 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.96593452 eV energy without entropy = -841.97753036 energy(sigma->0) = -841.96979980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2076 total energy-change (2. order) :-0.1359372E-03 (-0.1733401E-05) number of electron 560.0000228 magnetization augmentation part 41.5832344 magnetization Broyden mixing: rms(total) = 0.64722E-03 rms(broyden)= 0.64696E-03 rms(prec ) = 0.76266E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7971 7.4983 3.4542 2.6143 2.3609 1.3504 1.0653 1.0653 1.1154 1.1154 1.1362 0.9621 0.8495 0.8495 0.7600 0.7600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77997.04234461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.76710071 PAW double counting = 82219.71174481 -81822.95464504 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5231.38384786 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.96607046 eV energy without entropy = -841.97766630 energy(sigma->0) = -841.96993574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.8723194E-04 (-0.7797511E-06) number of electron 560.0000228 magnetization augmentation part 41.5832691 magnetization Broyden mixing: rms(total) = 0.32314E-03 rms(broyden)= 0.32286E-03 rms(prec ) = 0.40742E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8047 7.6141 3.7297 2.5960 2.3715 2.0084 0.9632 0.9632 1.0817 1.0817 1.0870 1.0870 0.9068 0.8200 0.8200 0.8727 0.8727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77997.07608336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.76723695 PAW double counting = 82219.86097720 -81823.10343745 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5231.35077258 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.96615769 eV energy without entropy = -841.97775353 energy(sigma->0) = -841.97002297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3972762E-04 (-0.2519290E-06) number of electron 560.0000228 magnetization augmentation part 41.5832410 magnetization Broyden mixing: rms(total) = 0.21781E-03 rms(broyden)= 0.21773E-03 rms(prec ) = 0.26825E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8500 7.9112 4.1491 2.7664 2.5058 2.1093 1.0600 1.0600 1.1231 1.1231 1.1530 1.1530 1.1436 0.9178 0.8411 0.8411 0.7962 0.7962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77997.10338601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.76808990 PAW double counting = 82219.58708108 -81822.82949738 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5231.32440655 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.96619742 eV energy without entropy = -841.97779326 energy(sigma->0) = -841.97006270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1935613E-04 (-0.2695914E-06) number of electron 560.0000228 magnetization augmentation part 41.5832145 magnetization Broyden mixing: rms(total) = 0.13572E-03 rms(broyden)= 0.13557E-03 rms(prec ) = 0.15481E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8740 7.9357 4.7747 2.9532 2.5669 2.2130 1.6000 1.0171 1.0171 1.1268 1.1268 1.1292 1.1292 0.9000 0.9000 0.8573 0.8573 0.8140 0.8140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77997.11692675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.76873374 PAW double counting = 82219.09702213 -81822.33932762 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5231.31163981 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.96621677 eV energy without entropy = -841.97781261 energy(sigma->0) = -841.97008205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3113513E-05 (-0.1360456E-06) number of electron 560.0000228 magnetization augmentation part 41.5832145 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46033.20715471 -Hartree energ DENC = -77997.11775861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.76868915 PAW double counting = 82219.10280225 -81822.34496157 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5231.31091264 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -841.96621989 eV energy without entropy = -841.97781573 energy(sigma->0) = -841.97008517 -------------------------------------------------------------------------------------------------------- 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 -90.2596 2 -90.2783 3 -90.1735 4 -89.9822 5 -90.0298 6 -90.2255 7 -90.3254 8 -90.1574 9 -90.2262 10 -89.7753 11 -89.9573 12 -90.3552 13 -90.2136 14 -90.1485 15 -90.4043 16 -90.2584 17 -91.0886 18 -89.9949 19 -90.3311 20 -90.1962 21 -90.3774 22 -90.1993 23 -90.1578 24 -90.6746 25 -89.9755 26 -90.4999 27 -90.1917 28 -91.1759 29 -90.7274 30 -90.5097 31 -90.9093 32 -75.4819 33 -76.2419 34 -76.1431 35 -75.9763 36 -76.4951 37 -76.0698 38 -76.1380 39 -75.7795 40 -76.0772 41 -76.1992 42 -76.0859 43 -75.7082 44 -76.1595 45 -76.2623 46 -76.1628 47 -76.6297 48 -75.5097 49 -75.9614 50 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0.550803 1.07195 8.73013 3.43572 0.007694 -0.006475 0.008145 0.82611 8.53496 10.86184 0.315125 -0.118759 -0.032096 3.47007 8.49364 5.35472 -0.007007 -0.039088 -0.046569 3.33561 8.18616 12.62557 -0.038255 0.088746 -0.010385 6.05402 1.68671 9.06180 0.023904 -0.054554 -0.169421 8.43817 0.96283 7.22206 0.075503 -0.022101 -0.064956 7.92514 1.18292 14.44507 -0.002735 0.062407 0.073935 5.77992 3.59475 3.48153 0.049481 -0.009077 0.026691 5.81259 4.13731 10.80144 -0.252281 0.827137 -0.190307 8.21829 3.38571 5.37797 0.023439 0.043454 -0.043541 8.13566 3.44190 12.55831 -0.035156 -0.017644 0.010962 6.12592 6.61369 9.02469 -0.058607 -0.062980 0.141649 8.50051 5.89070 7.14882 0.058255 0.028477 0.058242 7.96037 6.40200 15.26789 0.220635 0.032169 0.025035 5.85112 8.47203 3.45956 0.036787 -0.001152 0.036637 5.71534 9.01134 10.85393 0.318542 -0.662092 0.620757 8.31669 8.28469 5.30648 -0.000906 0.012176 -0.070746 8.16344 8.33926 12.76557 0.013860 0.048793 -0.023135 9.40243 3.77627 15.24541 -0.007621 -0.016708 -0.067723 5.30344 2.10139 15.25367 -0.115178 -0.421203 -0.306996 5.82271 4.84329 16.60707 -2.367872 1.776537 1.772293 0.66226 0.16681 2.42295 -0.011194 -0.012375 0.002933 0.75887 0.29854 10.27441 -0.127721 0.023347 -0.100853 2.90234 2.36454 6.28998 0.002394 0.018908 0.015657 2.96031 1.82704 12.94488 0.012480 -0.002708 -0.033452 1.46938 2.63659 2.52250 0.007220 0.034521 -0.005562 1.48663 2.71351 9.72389 -0.026275 -0.154452 -0.099069 4.03951 4.78911 6.27773 0.021918 -0.083168 -0.025791 3.46998 4.27840 13.94153 0.042219 0.265471 0.229433 4.49760 3.02877 4.31449 0.034423 -0.020966 -0.008831 4.33448 3.67200 11.26242 -0.465235 -0.682659 1.285533 2.13493 4.26225 4.55615 -0.045622 0.021112 0.001376 1.89679 3.96020 12.04113 0.005413 0.020399 -0.006809 2.56977 0.70314 8.34894 0.035052 -0.002201 -0.037623 1.47560 0.70818 14.92921 0.000570 0.017590 0.011348 0.10127 1.42851 7.87645 -0.041640 0.025459 -0.047249 8.73611 2.24475 15.41515 -0.042059 0.054229 0.019187 0.45962 5.08884 2.57202 -0.007446 -0.007130 0.010378 0.65559 5.15467 10.10537 -0.248406 0.145427 -0.425656 2.96912 7.25033 6.28584 -0.015361 0.057262 -0.026227 3.66652 6.70423 13.15944 0.004638 -0.172564 0.089257 1.58035 7.44972 2.50044 0.002849 -0.007557 0.002185 1.36834 7.60243 9.65692 -0.034357 0.107281 0.018051 4.07443 9.68731 6.28742 0.021322 -0.038229 0.003029 3.64510 9.19673 13.86304 0.016939 -0.016479 -0.024583 4.60886 7.90561 4.34981 0.022065 0.003122 0.008595 4.25067 8.49844 11.33230 0.351004 0.176902 -0.351635 2.24022 9.12930 4.50392 -0.030472 0.024703 0.007534 1.78730 8.43671 12.17391 0.004123 0.000912 0.002859 2.66471 5.64461 8.39878 0.060090 0.020947 -0.082047 0.24468 6.27738 7.66230 -0.018225 0.059577 -0.085809 9.04024 5.27472 15.88384 -0.027489 -0.054985 0.148544 5.40179 9.64412 2.45033 0.007543 -0.014075 -0.003692 5.57307 0.80063 10.34514 0.092498 -0.040357 0.221113 7.93010 1.91788 6.01076 -0.027650 0.033661 0.020499 7.62852 1.95205 13.02454 0.024466 0.008941 -0.026986 6.30340 2.32626 2.53849 -0.014344 0.018700 -0.004034 6.38445 3.18246 9.61212 0.077453 -0.062504 0.166884 8.53081 4.35370 6.64493 -0.009095 -0.097353 -0.053428 8.95074 4.17836 13.73147 -0.015575 0.009372 -0.068940 9.46665 3.22759 4.35691 0.062196 -0.028207 -0.019722 9.18737 3.20005 11.41404 1.144121 -0.316427 -1.807666 6.94432 3.96806 4.55966 -0.053332 0.015000 -0.005219 6.84572 4.25074 12.05578 -0.008809 0.017187 -0.016515 7.35881 0.96868 8.43178 -0.080332 0.024687 0.059303 6.50895 0.94631 15.25389 0.046929 -0.031149 -0.004255 4.91743 1.83061 7.91856 0.059566 0.012541 0.062667 3.84424 1.45869 15.52541 -0.212478 -0.162947 -0.040553 5.36508 4.78358 2.47861 -0.005607 0.001902 -0.025025 5.69316 5.66081 10.26478 -0.176304 0.054783 -0.341452 8.01512 6.79763 5.89224 -0.030834 0.046313 -0.014324 8.09413 6.99996 13.73051 0.007464 0.036100 -0.125793 6.34351 7.18914 2.52059 0.008774 0.012185 -0.001683 6.28342 8.11344 9.62901 -0.001513 0.106400 -0.077089 8.63301 9.22321 6.59846 0.009005 -0.035854 0.000130 8.63388 9.53115 13.90430 0.003970 -0.026222 -0.016138 9.56397 8.15141 4.28599 0.069316 -0.025503 -0.005097 9.09184 8.09275 11.38789 -0.795050 0.278932 1.752513 7.04670 8.88143 4.49138 -0.068769 0.044576 -0.021615 6.72357 8.84264 12.16627 -0.005790 -0.003641 -0.012991 7.52852 6.07982 8.43060 -0.013445 -0.011264 -0.025907 6.54736 5.59382 15.38607 -0.245160 0.419067 -0.913965 5.03364 6.65883 7.83177 -0.007705 0.019018 -0.064910 3.92683 5.94286 15.88064 -0.821502 1.647513 1.611093 5.53550 3.27582 16.31319 -0.595732 0.334756 -0.072150 5.28844 2.64609 13.70271 0.025460 0.053031 -0.164529 8.08491 7.60035 16.37153 0.004049 0.061598 0.037229 1.17714 3.56400 15.76327 0.084750 -0.026824 0.008406 1.59855 6.30927 14.63762 -0.080030 0.015110 -0.080407 6.85970 4.60546 17.81536 0.206679 -0.390728 1.166036 4.43806 6.10462 18.18955 3.574145 -2.650642 1.315785 0.96997 1.11061 2.51920 0.002432 -0.016094 -0.009428 1.91101 2.92067 1.70578 0.007551 -0.015410 0.001428 0.89969 5.98315 2.57297 0.009277 0.007213 -0.005431 2.01151 7.69841 1.66639 0.000480 -0.013146 0.014325 5.73694 0.83651 2.53741 0.003720 -0.013518 -0.024771 6.67964 2.59178 1.68331 0.001197 -0.011333 0.006516 5.73957 5.70577 2.54378 0.013585 0.016531 -0.006285 6.73312 7.44186 1.66745 0.005305 -0.017593 0.010591 5.98616 2.23637 13.14525 0.021341 -0.009791 -0.018735 0.79573 0.15308 14.49908 0.000791 -0.006153 -0.003295 7.48885 8.36307 16.28116 -0.003266 -0.005583 0.041892 1.43777 2.61974 15.79357 0.021371 0.001770 0.008123 1.12618 5.98502 15.42654 -0.016679 0.011143 0.039625 7.69790 5.01987 18.02013 0.285673 0.585978 -0.092295 5.07694 5.71036 19.01130 -2.606861 1.867504 -2.720942 3.49112 6.75367 16.94832 2.428870 -3.399205 -2.271108 ----------------------------------------------------------------------------------- total drift: 0.062057 0.003772 0.025937 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -841.9662198878 eV energy without entropy= -841.9778157255 energy(sigma->0) = -841.97008517 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.502 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.607 0.930 0.474 2.011 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.629 0.970 0.482 2.081 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.121 13 0.619 0.975 0.508 2.102 14 0.626 0.995 0.525 2.146 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.048 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.945 0.470 2.034 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.518 2.116 28 0.600 0.895 0.435 1.930 29 0.623 0.956 0.473 2.053 30 0.630 0.990 0.508 2.127 31 0.612 0.878 0.417 1.906 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.980 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 2.996 0.006 4.238 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.007 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.958 0.006 4.200 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 2.989 0.006 4.233 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.004 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.233 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.953 0.006 4.200 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 4.247 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.241 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.243 2.973 0.008 4.224 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.972 0.004 4.205 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.239 2.993 0.007 4.238 93 1.231 3.007 0.005 4.242 94 1.252 2.836 0.005 4.093 95 1.233 3.004 0.005 4.243 96 1.246 2.984 0.011 4.240 97 1.243 2.957 0.011 4.211 98 1.246 2.957 0.011 4.215 99 1.244 2.961 0.011 4.216 100 1.237 2.991 0.010 4.238 101 1.264 2.747 0.005 4.015 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.154 0.006 0.000 0.161 116 0.123 0.003 0.000 0.126 117 0.077 0.001 0.000 0.078 -------------------------------------------------- tot 108.06 238.99 16.06 363.11 total amount of memory used by VASP MPI-rank0 426132. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12066. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1053.555 User time (sec): 858.513 System time (sec): 195.042 Elapsed time (sec): 1053.791 Maximum memory used (kb): 940940. Average memory used (kb): N/A Minor page faults: 308455 Major page faults: 0 Voluntary context switches: 22433