vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 20:16:22 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.089 0.609- 55 1.63 45 1.63 78 1.64 35 1.64 4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.090 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.346 0.536- 43 1.64 39 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 0.593 0.615- 39 1.61 51 1.63 99 1.64 94 1.66 11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.342 0.841 0.539- 57 1.62 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 0.809 0.125 0.618- 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 74 1.63 68 1.63 20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.835 0.354 0.536- 72 1.58 74 1.61 70 1.61 66 1.64 22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.812 0.659 0.654- 92 1.62 97 1.64 82 1.67 62 1.68 25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 0.856 0.546- 90 1.64 82 1.65 88 1.70 86 1.72 29 0.963 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.67 30 0.538 0.228 0.652- 95 1.60 78 1.63 96 1.66 76 1.68 31 0.578 0.514 0.716- 95 1.66 100 1.66 92 1.68 101 1.71 94 2.08 32 0.068 0.017 0.103- 102 1.00 11 1.61 33 0.078 0.031 0.439- 12 1.62 1 1.63 34 0.298 0.243 0.268- 2 1.63 6 1.63 35 0.302 0.185 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 0.352 0.438 0.594- 10 1.61 7 1.64 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.67 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 0.407 0.514- 5 1.59 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.150 0.072 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.898 0.231 0.659- 17 1.65 29 1.67 48 0.047 0.522 0.110- 104 1.00 4 1.61 49 0.067 0.529 0.431- 5 1.63 8 1.63 50 0.305 0.744 0.268- 9 1.63 13 1.63 51 0.377 0.688 0.562- 14 1.62 10 1.63 52 0.162 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.780 0.412- 12 1.62 8 1.62 54 0.418 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.945 0.592- 14 1.62 3 1.63 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.62 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.184 0.865 0.520- 14 1.63 12 1.63 60 0.273 0.579 0.358- 8 1.63 9 1.63 61 0.025 0.644 0.327- 23 1.62 8 1.62 62 0.921 0.541 0.679- 29 1.67 24 1.68 63 0.554 0.990 0.105- 106 1.00 25 1.61 64 0.572 0.082 0.442- 26 1.62 15 1.63 65 0.814 0.197 0.257- 16 1.62 20 1.62 66 0.782 0.202 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 0.920 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.943 0.328 0.487- 21 1.58 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.438 0.514- 21 1.61 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.664 0.110 0.653- 17 1.65 30 1.68 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.391 0.152 0.662- 30 1.63 3 1.64 79 0.551 0.491 0.106- 108 1.00 18 1.61 80 0.584 0.581 0.438- 19 1.62 22 1.62 81 0.823 0.698 0.252- 23 1.62 27 1.63 82 0.829 0.719 0.588- 28 1.65 24 1.67 83 0.651 0.738 0.108- 109 0.97 25 1.66 84 0.645 0.833 0.411- 26 1.62 22 1.62 85 0.886 0.947 0.282- 16 1.62 27 1.63 86 0.879 0.979 0.595- 17 1.66 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.70 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.662 0.590 0.663- 24 1.62 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.410 0.601 0.675- 117 0.99 10 1.66 31 2.08 95 0.548 0.354 0.696- 30 1.60 31 1.66 96 0.540 0.275 0.584- 110 0.98 30 1.66 97 0.837 0.785 0.699- 112 0.97 24 1.64 98 0.120 0.369 0.673- 113 0.98 29 1.63 99 0.168 0.651 0.628- 114 0.98 10 1.64 100 0.699 0.486 0.765- 115 0.96 31 1.66 101 0.470 0.583 0.766- 116 0.97 31 1.71 102 0.100 0.114 0.108- 32 1.00 103 0.196 0.300 0.073- 36 0.97 104 0.092 0.614 0.110- 48 1.00 105 0.206 0.790 0.071- 52 0.97 106 0.589 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.589 0.586 0.109- 79 1.00 109 0.691 0.764 0.071- 83 0.97 110 0.611 0.229 0.562- 96 0.98 111 0.080 0.015 0.619- 45 0.98 112 0.771 0.860 0.697- 97 0.97 113 0.148 0.272 0.674- 98 0.98 114 0.119 0.613 0.661- 99 0.98 115 0.787 0.531 0.762- 100 0.96 116 0.516 0.605 0.802- 101 0.97 117 0.379 0.645 0.711- 94 0.99 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 0.301883030 0.088802860 0.609093240 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342114520 0.345665500 0.536241320 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.322165150 0.592989110 0.614608010 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342320160 0.840774200 0.539065450 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.808906110 0.124953560 0.618018690 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834809250 0.353689370 0.536197310 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.811928520 0.659351300 0.653972820 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.836378710 0.855507800 0.545810830 0.962843720 0.389079680 0.651218080 0.537761100 0.228062530 0.652318440 0.578451710 0.513637060 0.716487000 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.301549360 0.185292380 0.551668660 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.352490550 0.438248820 0.594427010 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195427230 0.406748850 0.513523290 0.263719420 0.072158670 0.356370560 0.149982380 0.071997480 0.637400290 0.010392970 0.146599630 0.336202620 0.897705530 0.231267090 0.658505410 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.377367190 0.688273290 0.562307330 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374818850 0.944593190 0.591605660 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183644870 0.864543510 0.519657560 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.921447120 0.540667780 0.679132970 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.781651740 0.201592920 0.556494130 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.920082210 0.429191340 0.585971330 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703164510 0.437557080 0.514258780 0.755190000 0.099409530 0.359906590 0.663532580 0.110379710 0.653289850 0.504645980 0.187864810 0.338000330 0.391154030 0.151955730 0.662146380 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.829248370 0.718932510 0.587581270 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.878804670 0.979358380 0.595141060 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689602240 0.907248570 0.519207200 0.772605710 0.623934630 0.359856240 0.661874450 0.589858240 0.662544970 0.516571310 0.683355240 0.334295690 0.410156310 0.600897750 0.675421830 0.548103820 0.353544100 0.696272950 0.539961180 0.275130710 0.584403150 0.836979550 0.785437990 0.699432860 0.120061040 0.369044930 0.672867610 0.168198720 0.651271860 0.628348100 0.699244290 0.486451700 0.765173370 0.469993910 0.582500020 0.766046000 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 0.611223250 0.228724120 0.561757750 0.080170530 0.015149290 0.619082170 0.771378880 0.860361340 0.696559450 0.147901170 0.272387440 0.674219060 0.118558490 0.612678260 0.660822200 0.786781170 0.531429350 0.762074590 0.515543350 0.604683030 0.801817770 0.378961390 0.644752340 0.711477440 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 0.30188303 0.08880286 0.60909324 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34211452 0.34566550 0.53624132 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32216515 0.59298911 0.61460801 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34232016 0.84077420 0.53906545 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.80890611 0.12495356 0.61801869 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83480925 0.35368937 0.53619731 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81192852 0.65935130 0.65397282 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83637871 0.85550780 0.54581083 0.96284372 0.38907968 0.65121808 0.53776110 0.22806253 0.65231844 0.57845171 0.51363706 0.71648700 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30154936 0.18529238 0.55166866 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35249055 0.43824882 0.59442701 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19542723 0.40674885 0.51352329 0.26371942 0.07215867 0.35637056 0.14998238 0.07199748 0.63740029 0.01039297 0.14659963 0.33620262 0.89770553 0.23126709 0.65850541 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37736719 0.68827329 0.56230733 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37481885 0.94459319 0.59160566 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18364487 0.86454351 0.51965756 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92144712 0.54066778 0.67913297 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78165174 0.20159292 0.55649413 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.92008221 0.42919134 0.58597133 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70316451 0.43755708 0.51425878 0.75519000 0.09940953 0.35990659 0.66353258 0.11037971 0.65328985 0.50464598 0.18786481 0.33800033 0.39115403 0.15195573 0.66214638 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82924837 0.71893251 0.58758127 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.87880467 0.97935838 0.59514106 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68960224 0.90724857 0.51920720 0.77260571 0.62393463 0.35985624 0.66187445 0.58985824 0.66254497 0.51657131 0.68335524 0.33429569 0.41015631 0.60089775 0.67542183 0.54810382 0.35354410 0.69627295 0.53996118 0.27513071 0.58440315 0.83697955 0.78543799 0.69943286 0.12006104 0.36904493 0.67286761 0.16819872 0.65127186 0.62834810 0.69924429 0.48645170 0.76517337 0.46999391 0.58250002 0.76604600 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 0.61122325 0.22872412 0.56175775 0.08017053 0.01514929 0.61908217 0.77137888 0.86036134 0.69655945 0.14790117 0.27238744 0.67421906 0.11855849 0.61267826 0.66082220 0.78678117 0.53142935 0.76207459 0.51554335 0.60468303 0.80181777 0.37896139 0.64475234 0.71147744 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.94164485 0.86532348 14.26964152 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33367336 3.36827524 12.56289005 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.13928031 5.77827564 14.39883978 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33567718 8.19277285 12.62905286 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.88223999 1.21758747 14.47874410 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13464847 3.44646240 12.56185900 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.91169132 6.42493006 15.32106596 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.14994179 8.33634177 12.78708147 9.38225732 3.79131691 15.25652879 5.24011624 2.22231427 15.28230767 5.63661857 5.00504388 16.78562816 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.93839346 1.80554824 12.92431683 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.43478072 4.27043674 13.92604577 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90430547 3.96349095 12.03065931 2.56976642 0.70313717 8.34893544 1.46147631 0.70156648 14.93281003 0.10127243 1.42851371 7.87644740 8.74752995 2.25354053 15.42725402 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.67718666 6.70675519 13.17355619 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.65235482 9.20441831 13.85994809 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78949438 8.42438862 12.17437103 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.97887560 5.26843986 15.91050990 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.61666468 1.96438592 13.03736640 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96557548 4.18217776 13.72794881 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85186000 4.26369621 12.04789014 7.35881302 0.96867827 8.43177642 6.46567379 1.07557522 15.30506555 4.91743192 1.83061483 7.91856357 3.81153004 1.48070526 15.51255350 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.08046148 7.00550844 13.76566597 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.56335392 9.54318145 13.94277431 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.71970490 8.84052039 12.16382014 7.52851727 6.07981869 8.43059684 6.44951644 5.74776745 15.52189154 5.03363615 6.65883213 7.83177245 3.99669433 5.85533996 15.82356650 5.34089902 3.44504684 16.31205987 5.26155453 2.68096168 13.69120999 8.15579657 7.65355911 16.38608923 1.16991319 3.59609189 15.76372705 1.63898215 6.34620141 14.72073822 6.81366012 4.74014103 17.92623686 4.57977106 5.67606659 17.94668055 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 5.95595494 2.22876102 13.16068080 0.78120730 0.14761953 14.50365897 7.51656265 8.38363621 16.31877190 1.44119633 2.65423038 15.79538839 1.15527187 5.97013302 15.48153104 7.66664749 5.17841764 17.85363963 5.02361938 5.89222494 18.78473013 3.69272105 6.28267312 16.66826579 -------------------------------------------------------------------------------------------------------- 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 426128. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12062. 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) : 0.4240144E+04 (-0.2386343E+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 = 46003.85118724 -Hartree energ DENC = -76109.94639423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.29851344 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00537424 eigenvalues EBANDS = -1927.11395572 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4240.14389289 eV energy without entropy = 4240.14926713 energy(sigma->0) = 4240.14568430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4667256E+04 (-0.4569706E+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 = 46003.85118724 -Hartree energ DENC = -76109.94639423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.29851344 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02712905 eigenvalues EBANDS = -6594.40291997 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.11256806 eV energy without entropy = -427.13969712 energy(sigma->0) = -427.12161108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5153335E+03 (-0.5130862E+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 = 46003.85118724 -Hartree energ DENC = -76109.94639423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.29851344 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.10121328 eigenvalues EBANDS = -7109.81047380 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.44603767 eV energy without entropy = -942.54725095 energy(sigma->0) = -942.47977543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1233174E+02 (-0.1228549E+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 = 46003.85118724 -Hartree energ DENC = -76109.94639423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.29851344 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.10793587 eigenvalues EBANDS = -7122.14893141 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.77777269 eV energy without entropy = -954.88570856 energy(sigma->0) = -954.81375131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4045938E+00 (-0.4040568E+00) number of electron 560.0000183 magnetization augmentation part 51.9055138 magnetization Broyden mixing: rms(total) = 0.81167E+01 rms(broyden)= 0.81111E+01 rms(prec ) = 0.84288E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -76109.94639423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.29851344 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.10500679 eigenvalues EBANDS = -7122.55059611 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.18236647 eV energy without entropy = -955.28737326 energy(sigma->0) = -955.21736873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080105E+03 (-0.4700622E+02) number of electron 560.0000155 magnetization augmentation part 42.2755942 magnetization Broyden mixing: rms(total) = 0.37529E+01 rms(broyden)= 0.37506E+01 rms(prec ) = 0.37869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1332 1.1332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77431.49572019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.09036283 PAW double counting = 45852.47381191 -45455.84338594 entropy T*S EENTRO = 0.11241589 eigenvalues EBANDS = -5753.07768419 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17184146 eV energy without entropy = -847.28425734 energy(sigma->0) = -847.20931342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.5518323E+00 (-0.1497759E+01) number of electron 560.0000151 magnetization augmentation part 41.5876784 magnetization Broyden mixing: rms(total) = 0.14756E+01 rms(broyden)= 0.14754E+01 rms(prec ) = 0.15038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 1.2448 1.3319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77649.87946311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.24256121 PAW double counting = 65376.00650297 -64979.08256607 entropy T*S EENTRO = 0.01210399 eigenvalues EBANDS = -5545.48750633 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62000912 eV energy without entropy = -846.63211311 energy(sigma->0) = -846.62404378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3406092E+00 (-0.1378579E+00) number of electron 560.0000152 magnetization augmentation part 41.7891961 magnetization Broyden mixing: rms(total) = 0.58457E+00 rms(broyden)= 0.58454E+00 rms(prec ) = 0.60258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5475 1.0968 1.0968 2.4489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77753.83337246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.36134281 PAW double counting = 75838.36442389 -75441.45175360 entropy T*S EENTRO = 0.01160051 eigenvalues EBANDS = -5445.29999931 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27939993 eV energy without entropy = -846.29100044 energy(sigma->0) = -846.28326677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.6933120E-01 (-0.5564725E-01) number of electron 560.0000152 magnetization augmentation part 41.7281224 magnetization Broyden mixing: rms(total) = 0.10162E+00 rms(broyden)= 0.10154E+00 rms(prec ) = 0.11346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4288 2.5057 1.1996 1.1105 0.8995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77878.17319519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.91093596 PAW double counting = 83122.16267311 -82725.80746610 entropy T*S EENTRO = 0.01179450 eigenvalues EBANDS = -5325.88316925 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21006873 eV energy without entropy = -846.22186324 energy(sigma->0) = -846.21400023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.6151992E-02 (-0.6233351E-02) number of electron 560.0000152 magnetization augmentation part 41.6945084 magnetization Broyden mixing: rms(total) = 0.70724E-01 rms(broyden)= 0.70708E-01 rms(prec ) = 0.80742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 2.5736 1.4807 0.9670 0.9670 1.0350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77901.87112004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.52052910 PAW double counting = 82932.43933594 -82536.08911074 entropy T*S EENTRO = 0.01162958 eigenvalues EBANDS = -5302.78353882 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20391674 eV energy without entropy = -846.21554632 energy(sigma->0) = -846.20779327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.6604772E-02 (-0.1994176E-02) number of electron 560.0000152 magnetization augmentation part 41.6971132 magnetization Broyden mixing: rms(total) = 0.34613E-01 rms(broyden)= 0.34600E-01 rms(prec ) = 0.45429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4300 2.5326 2.0137 1.0024 1.0024 1.0144 1.0144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77921.46172240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79351770 PAW double counting = 82653.35972158 -82256.92270414 entropy T*S EENTRO = 0.01161309 eigenvalues EBANDS = -5283.54609603 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19731197 eV energy without entropy = -846.20892506 energy(sigma->0) = -846.20118300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.3602699E-02 (-0.3802350E-03) number of electron 560.0000151 magnetization augmentation part 41.6947500 magnetization Broyden mixing: rms(total) = 0.14245E-01 rms(broyden)= 0.14240E-01 rms(prec ) = 0.26467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5210 2.9038 2.5108 1.1590 1.1590 0.9195 0.9976 0.9976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77937.54000157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91314983 PAW double counting = 82326.41855543 -81929.92641713 entropy T*S EENTRO = 0.01162037 eigenvalues EBANDS = -5267.63897443 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19370927 eV energy without entropy = -846.20532964 energy(sigma->0) = -846.19758273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.7156115E-03 (-0.4774084E-03) number of electron 560.0000151 magnetization augmentation part 41.6976593 magnetization Broyden mixing: rms(total) = 0.12795E-01 rms(broyden)= 0.12788E-01 rms(prec ) = 0.18771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4977 2.8322 2.5646 1.4899 1.0600 1.0600 1.0490 0.9629 0.9629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77958.36405394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.04275426 PAW double counting = 82148.34323141 -81751.78976918 entropy T*S EENTRO = 0.01162822 eigenvalues EBANDS = -5247.00514266 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19299366 eV energy without entropy = -846.20462188 energy(sigma->0) = -846.19686973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.4014522E-02 (-0.3304000E-03) number of electron 560.0000151 magnetization augmentation part 41.6972079 magnetization Broyden mixing: rms(total) = 0.72626E-02 rms(broyden)= 0.72515E-02 rms(prec ) = 0.11196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5759 3.2524 2.7415 2.1751 1.0055 1.0055 1.1243 1.1243 1.0100 0.7444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77970.68391038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.07116153 PAW double counting = 82234.25759264 -81837.71271494 entropy T*S EENTRO = 0.01163607 eigenvalues EBANDS = -5234.70913133 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19700818 eV energy without entropy = -846.20864425 energy(sigma->0) = -846.20088687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.4390513E-02 (-0.1017622E-03) number of electron 560.0000151 magnetization augmentation part 41.6950805 magnetization Broyden mixing: rms(total) = 0.42928E-02 rms(broyden)= 0.42885E-02 rms(prec ) = 0.60414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6902 4.7108 2.6319 2.4289 1.0681 1.0681 1.0018 1.0018 1.0565 1.0565 0.8770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77981.75366044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11497138 PAW double counting = 82271.43612169 -81874.89454201 entropy T*S EENTRO = 0.01165024 eigenvalues EBANDS = -5223.68429778 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20139869 eV energy without entropy = -846.21304893 energy(sigma->0) = -846.20528211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.2031056E-02 (-0.4070560E-04) number of electron 560.0000151 magnetization augmentation part 41.6954025 magnetization Broyden mixing: rms(total) = 0.37690E-02 rms(broyden)= 0.37676E-02 rms(prec ) = 0.46029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6452 4.8386 2.6453 2.4356 1.1993 1.1993 1.0174 1.0174 1.0956 1.0956 0.9044 0.6487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77986.30730072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12684028 PAW double counting = 82284.63349398 -81888.09028727 entropy T*S EENTRO = 0.01165662 eigenvalues EBANDS = -5219.14619087 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20342975 eV energy without entropy = -846.21508637 energy(sigma->0) = -846.20731529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.1445101E-02 (-0.7633177E-05) number of electron 560.0000151 magnetization augmentation part 41.6952936 magnetization Broyden mixing: rms(total) = 0.21274E-02 rms(broyden)= 0.21269E-02 rms(prec ) = 0.27937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8159 6.2028 2.9131 2.4185 2.1697 1.0141 1.0141 1.1317 1.1317 1.0654 1.0654 0.8321 0.8321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77987.38431727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12175667 PAW double counting = 82280.67613954 -81884.13328033 entropy T*S EENTRO = 0.01165438 eigenvalues EBANDS = -5218.06518606 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20487485 eV energy without entropy = -846.21652923 energy(sigma->0) = -846.20875964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2859 total energy-change (2. order) :-0.1267499E-02 (-0.8854044E-05) number of electron 560.0000151 magnetization augmentation part 41.6953464 magnetization Broyden mixing: rms(total) = 0.11465E-02 rms(broyden)= 0.11453E-02 rms(prec ) = 0.14462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8431 6.9256 2.9369 2.5735 2.3312 1.1520 1.1520 0.9911 0.9911 1.1025 1.0096 1.0096 0.8927 0.8927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77988.94035370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11837271 PAW double counting = 82278.23812312 -81881.69491752 entropy T*S EENTRO = 0.01165728 eigenvalues EBANDS = -5216.50738248 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20614235 eV energy without entropy = -846.21779963 energy(sigma->0) = -846.21002811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2805 total energy-change (2. order) :-0.3348091E-03 (-0.4577661E-05) number of electron 560.0000151 magnetization augmentation part 41.6952279 magnetization Broyden mixing: rms(total) = 0.86115E-03 rms(broyden)= 0.86013E-03 rms(prec ) = 0.10279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8237 7.2317 3.1627 2.7067 2.3782 1.1881 1.1881 1.1260 1.1260 0.9957 0.9957 0.9936 0.8763 0.8763 0.6865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77989.18830536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11925875 PAW double counting = 82276.32734558 -81879.78368281 entropy T*S EENTRO = 0.01165924 eigenvalues EBANDS = -5216.26111079 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20647716 eV energy without entropy = -846.21813640 energy(sigma->0) = -846.21036357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1556584E-03 (-0.4970155E-06) number of electron 560.0000151 magnetization augmentation part 41.6953254 magnetization Broyden mixing: rms(total) = 0.66783E-03 rms(broyden)= 0.66777E-03 rms(prec ) = 0.77194E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8379 7.4739 3.4024 2.6417 2.3276 1.4192 1.4192 0.9626 0.9626 1.1219 1.1219 1.0152 1.0152 1.0172 0.8340 0.8340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77989.28787293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11839800 PAW double counting = 82275.13835195 -81878.59407298 entropy T*S EENTRO = 0.01165955 eigenvalues EBANDS = -5216.16145463 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20663282 eV energy without entropy = -846.21829237 energy(sigma->0) = -846.21051933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1030507E-03 (-0.4886579E-06) number of electron 560.0000151 magnetization augmentation part 41.6953668 magnetization Broyden mixing: rms(total) = 0.26300E-03 rms(broyden)= 0.26278E-03 rms(prec ) = 0.34125E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9037 7.7920 4.0980 2.6545 2.5050 2.2425 1.0073 1.0073 1.2052 1.1577 1.1577 1.0333 1.0333 0.9509 0.8934 0.8934 0.8283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77989.35749424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11830277 PAW double counting = 82275.28662978 -81878.74216809 entropy T*S EENTRO = 0.01166011 eigenvalues EBANDS = -5216.09202444 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20673587 eV energy without entropy = -846.21839597 energy(sigma->0) = -846.21062257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4525229E-04 (-0.3370925E-06) number of electron 560.0000151 magnetization augmentation part 41.6953517 magnetization Broyden mixing: rms(total) = 0.13147E-03 rms(broyden)= 0.13126E-03 rms(prec ) = 0.16531E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9374 8.0943 4.5780 2.7844 2.5709 2.1719 1.3007 1.3007 0.9882 0.9882 1.2521 1.1327 1.1327 1.0258 1.0258 0.8694 0.8694 0.8514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77989.39297598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11891078 PAW double counting = 82274.55648862 -81878.01187272 entropy T*S EENTRO = 0.01166033 eigenvalues EBANDS = -5216.05735038 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20678112 eV energy without entropy = -846.21844145 energy(sigma->0) = -846.21066789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.7108465E-05 (-0.1617833E-06) number of electron 560.0000151 magnetization augmentation part 41.6953517 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46003.85118724 -Hartree energ DENC = -77989.40298830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11911644 PAW double counting = 82274.60382976 -81878.05922207 entropy T*S EENTRO = 0.01166029 eigenvalues EBANDS = -5216.04754258 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20678823 eV energy without entropy = -846.21844852 energy(sigma->0) = -846.21067499 -------------------------------------------------------------------------------------------------------- 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 -90.1966 2 -90.2360 3 -90.0689 4 -89.9824 5 -89.9226 6 -90.2041 7 -90.2696 8 -90.0908 9 -90.1815 10 -90.0364 11 -89.9618 12 -90.2864 13 -90.1939 14 -90.1545 15 -90.3363 16 -90.2134 17 -90.9290 18 -89.9957 19 -90.2378 20 -90.1732 21 -90.2612 22 -90.1254 23 -90.1113 24 -90.3905 25 -89.9806 26 -90.4049 27 -90.1710 28 -91.1073 29 -90.5937 30 -90.3355 31 -90.1199 32 -75.4956 33 -76.1773 34 -76.1108 35 -75.9131 36 -76.5077 37 -75.9896 38 -76.1050 39 -75.7809 40 -76.0675 41 -76.1247 42 -76.0747 43 -75.6098 44 -76.1069 45 -76.1681 46 -76.1098 47 -76.4733 48 -75.5202 49 -75.8743 50 -76.0654 51 -76.0747 52 -76.4911 53 -76.0997 54 -76.1199 55 -76.0774 56 -76.0591 57 -76.1578 58 -76.0585 59 -76.2388 60 -76.0399 61 -76.0005 62 -76.3469 63 -75.5259 64 -76.3594 65 -76.0932 66 -76.6847 67 -76.5542 68 -76.2885 69 -76.0723 70 -76.3665 71 -76.0768 72 -76.1741 73 -76.0589 74 -76.3481 75 -76.1739 76 -76.4388 77 -76.2021 78 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----------------------------------------------------------------------------------- 1.21358 1.26639 9.04507 -0.005380 0.092214 0.148545 3.60745 1.20693 7.19747 -0.072882 -0.056088 0.007885 2.94164 0.86532 14.26964 0.108497 -0.044565 -0.067012 0.94443 3.87244 3.50819 -0.012298 -0.034249 0.055653 0.87618 3.72096 10.83849 -0.225490 0.411084 -0.592456 3.39064 3.61268 5.35788 -0.005441 0.015636 0.000177 3.33367 3.36828 12.56289 0.069775 0.086468 0.088784 1.22142 6.14950 8.95038 -0.109056 -0.207120 0.280780 3.66488 6.08197 7.18600 -0.017954 0.005448 0.123618 3.13928 5.77828 14.39884 -0.121598 0.050566 0.210782 1.07195 8.73013 3.43572 0.002980 -0.002559 0.053643 0.82611 8.53496 10.86184 0.230824 -0.154422 0.016932 3.47007 8.49364 5.35472 -0.006479 -0.041063 -0.002055 3.33568 8.19277 12.62905 0.140210 -0.005048 -0.068445 6.05402 1.68671 9.06180 0.032033 -0.043749 -0.129859 8.43817 0.96283 7.22206 0.073913 -0.018251 -0.021616 7.88224 1.21759 14.47874 0.071166 -0.033194 -0.032545 5.77992 3.59475 3.48153 0.051773 -0.013767 0.067554 5.81259 4.13731 10.80144 -0.215457 0.837323 -0.175070 8.21829 3.38571 5.37797 0.024086 0.040222 -0.000661 8.13465 3.44646 12.56186 0.037366 0.019504 -0.009645 6.12592 6.61369 9.02469 -0.057700 -0.059248 0.193040 8.50051 5.89070 7.14882 0.058540 0.032565 0.105851 7.91169 6.42493 15.32107 0.009403 0.115939 0.063454 5.85112 8.47203 3.45956 0.038440 -0.000165 0.084356 5.71534 9.01134 10.85393 0.346932 -0.671902 0.605123 8.31669 8.28469 5.30648 -0.000842 0.006181 -0.024814 8.14994 8.33634 12.78708 0.069602 0.139068 -0.064820 9.38226 3.79132 15.25653 0.021316 -0.069086 -0.077240 5.24012 2.22231 15.28231 0.009860 -0.107798 -0.105707 5.63662 5.00504 16.78563 0.037375 -0.002662 0.072516 0.66226 0.16681 2.42295 -0.010374 -0.011291 -0.012688 0.75887 0.29854 10.27441 -0.098180 0.010759 -0.087999 2.90234 2.36454 6.28998 0.001145 0.027142 -0.003835 2.93839 1.80555 12.92432 0.030693 0.053781 -0.005173 1.46938 2.63659 2.52250 0.009967 0.028744 -0.019457 1.48663 2.71351 9.72389 -0.022635 -0.190493 -0.139891 4.03951 4.78911 6.27773 0.019722 -0.094749 -0.046747 3.43478 4.27044 13.92605 0.038757 -0.008444 0.112840 4.49760 3.02877 4.31449 0.043119 -0.020830 -0.029056 4.33448 3.67200 11.26242 -0.418438 -0.711892 1.166996 2.13493 4.26225 4.55615 -0.055732 0.021839 -0.019306 1.90431 3.96349 12.03066 -0.040487 -0.013774 -0.022830 2.56977 0.70314 8.34894 0.043929 -0.005372 -0.054642 1.46148 0.70157 14.93281 -0.004129 -0.023262 -0.043296 0.10127 1.42851 7.87645 -0.049650 0.020027 -0.064642 8.74753 2.25354 15.42725 -0.082978 0.072442 0.033601 0.45962 5.08884 2.57202 -0.005883 -0.000115 -0.004743 0.65559 5.15467 10.10537 -0.253070 0.174269 -0.459778 2.96912 7.25033 6.28584 -0.017018 0.068185 -0.048280 3.67719 6.70676 13.17356 -0.027145 0.055448 -0.018377 1.58035 7.44972 2.50044 0.007624 -0.014569 -0.016311 1.36834 7.60243 9.65692 -0.024511 0.110233 0.000834 4.07443 9.68731 6.28742 0.019787 -0.049299 -0.017574 3.65235 9.20442 13.85995 -0.079882 0.002988 0.071911 4.60886 7.90561 4.34981 0.032158 0.003217 -0.014622 4.25067 8.49844 11.33230 0.261151 0.121496 -0.286817 2.24022 9.12930 4.50392 -0.041020 0.024480 -0.015118 1.78949 8.42439 12.17437 -0.051783 0.021316 0.010155 2.66471 5.64461 8.39878 0.069827 0.022191 -0.101200 0.24468 6.27738 7.66230 -0.025243 0.060067 -0.107084 8.97888 5.26844 15.91051 0.035611 -0.124038 0.009819 5.40179 9.64412 2.45033 0.004771 -0.012998 -0.022311 5.57307 0.80063 10.34514 0.081416 -0.032167 0.204839 7.93010 1.91788 6.01076 -0.028927 0.042426 -0.000041 7.61666 1.96439 13.03737 -0.033835 0.067496 0.018298 6.30340 2.32626 2.53849 -0.015228 0.013275 -0.016368 6.38445 3.18246 9.61212 0.071481 -0.083851 0.145174 8.53081 4.35370 6.64493 -0.010586 -0.108597 -0.075311 8.96558 4.18218 13.72795 -0.058082 0.025695 0.012082 9.46665 3.22759 4.35691 0.073179 -0.025960 -0.040389 9.18737 3.20005 11.41404 1.074037 -0.331728 -1.724781 6.94432 3.96806 4.55966 -0.065038 0.016142 -0.026536 6.85186 4.26370 12.04789 0.039565 -0.025459 0.046047 7.35881 0.96868 8.43178 -0.071856 0.021250 0.037211 6.46567 1.07558 15.30507 0.046618 -0.035029 0.052857 4.91743 1.83061 7.91856 0.045304 0.008542 0.041032 3.81153 1.48071 15.51255 -0.095740 0.027131 0.083576 5.36508 4.78358 2.47861 -0.008531 0.010089 -0.041414 5.69316 5.66081 10.26478 -0.212373 0.080233 -0.385433 8.01512 6.79763 5.89224 -0.032407 0.056920 -0.037164 8.08046 7.00551 13.76567 -0.042872 -0.033612 -0.154421 6.34351 7.18914 2.52059 0.008133 0.006900 -0.019649 6.28342 8.11344 9.62901 -0.013736 0.095475 -0.109284 8.63301 9.22321 6.59846 0.008165 -0.046236 -0.021095 8.56335 9.54318 13.94277 0.037424 -0.022105 -0.020969 9.56397 8.15141 4.28599 0.081832 -0.023369 -0.027992 9.09184 8.09275 11.38789 -1.005466 0.325989 2.154885 7.04670 8.88143 4.49138 -0.081280 0.044989 -0.044936 6.71970 8.84052 12.16382 -0.004844 -0.040679 0.000558 7.52852 6.07982 8.43060 -0.002993 -0.015304 -0.051370 6.44952 5.74777 15.52189 -0.109153 0.201332 -0.119595 5.03364 6.65883 7.83177 -0.023804 0.016399 -0.091788 3.99669 5.85534 15.82357 -0.185497 0.012117 -0.562163 5.34090 3.44505 16.31206 -0.112570 0.034696 -0.023376 5.26155 2.68096 13.69121 -0.086364 0.114819 -0.121456 8.15580 7.65356 16.38609 -0.025202 0.001466 0.039279 1.16991 3.59609 15.76373 -0.003857 0.032928 0.021969 1.63898 6.34620 14.72074 0.084360 -0.085390 0.000531 6.81366 4.74014 17.92624 0.407529 -0.204538 0.461153 4.57977 5.67607 17.94668 -0.010989 0.158031 0.286717 0.96997 1.11061 2.51920 0.001743 -0.015899 -0.005506 1.91101 2.92067 1.70578 0.005886 -0.015926 0.007709 0.89969 5.98315 2.57297 0.006535 0.002084 0.000165 2.01151 7.69841 1.66639 -0.002143 -0.011683 0.025328 5.73694 0.83651 2.53741 0.004915 -0.011198 -0.020573 6.67964 2.59178 1.68331 0.002924 -0.010950 0.009759 5.73957 5.70577 2.54378 0.013883 0.012194 -0.000656 6.73312 7.44186 1.66745 0.008679 -0.018196 0.019308 5.95595 2.22876 13.16068 -0.009741 0.033723 0.044002 0.78121 0.14762 14.50366 -0.054503 0.001628 0.018157 7.51656 8.38364 16.31877 0.072583 0.037947 0.059144 1.44120 2.65423 15.79539 0.007145 0.053267 0.004677 1.15527 5.97013 15.48153 -0.003099 0.053366 -0.047980 7.66665 5.17842 17.85364 0.381369 0.072091 -0.132227 5.02362 5.89222 18.78473 0.099689 -0.285085 -0.091859 3.69272 6.28267 16.66827 -0.147297 -0.102461 -0.331252 ----------------------------------------------------------------------------------- total drift: 0.082475 0.057112 0.010721 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2067882275 eV energy without entropy= -846.2184485203 energy(sigma->0) = -846.21067499 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.118 4 0.627 0.982 0.503 2.113 5 0.625 0.998 0.532 2.155 6 0.619 0.975 0.509 2.103 7 0.606 0.929 0.475 2.010 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.627 0.980 0.497 2.105 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.625 0.993 0.522 2.141 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.040 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.519 2.118 21 0.636 1.029 0.555 2.220 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.940 0.465 2.023 25 0.629 0.983 0.500 2.112 26 0.616 0.967 0.503 2.086 27 0.617 0.981 0.518 2.116 28 0.597 0.881 0.422 1.900 29 0.623 0.956 0.474 2.052 30 0.623 0.970 0.493 2.086 31 0.597 0.901 0.448 1.946 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.977 0.006 4.219 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.236 3.004 0.006 4.247 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.009 0.006 4.253 44 1.235 2.991 0.006 4.232 45 1.240 2.970 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.237 2.991 0.006 4.234 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.232 3.003 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.234 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.240 2.953 0.006 4.199 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.243 2.988 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.241 75 1.232 3.004 0.005 4.241 76 1.239 2.954 0.006 4.200 77 1.231 3.005 0.005 4.241 78 1.242 2.976 0.007 4.226 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.228 2.966 0.004 4.198 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.233 2.946 0.005 4.184 87 1.229 3.009 0.004 4.242 88 1.238 2.949 0.005 4.193 89 1.233 2.995 0.005 4.233 90 1.229 2.981 0.004 4.215 91 1.231 3.007 0.005 4.244 92 1.238 2.975 0.006 4.219 93 1.231 3.007 0.005 4.242 94 1.237 2.989 0.009 4.234 95 1.227 2.999 0.004 4.230 96 1.245 2.981 0.010 4.236 97 1.245 2.951 0.011 4.207 98 1.245 2.957 0.011 4.213 99 1.244 2.959 0.010 4.213 100 1.242 2.970 0.011 4.222 101 1.246 2.948 0.011 4.205 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.156 0.006 0.000 0.163 116 0.154 0.006 0.000 0.160 117 0.140 0.006 0.000 0.146 -------------------------------------------------- tot 108.08 239.27 16.07 363.43 total amount of memory used by VASP MPI-rank0 426128. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12062. 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): 1070.759 User time (sec): 884.700 System time (sec): 186.060 Elapsed time (sec): 1070.752 Maximum memory used (kb): 944940. Average memory used (kb): N/A Minor page faults: 310819 Major page faults: 0 Voluntary context switches: 22068