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 23:43:09 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 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 0.537- 39 1.63 43 1.64 35 1.65 41 1.68 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 0.614- 39 1.61 99 1.62 51 1.63 94 1.65 11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.840 0.539- 57 1.61 51 1.62 55 1.62 59 1.63 15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.809 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 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 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.812 0.660 0.654- 92 1.63 97 1.64 82 1.67 62 1.69 25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.837 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72 29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.537 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.580 0.513 0.717- 95 1.65 100 1.68 92 1.68 101 1.73 94 2.11 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 0.551- 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 0.595- 10 1.61 7 1.63 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.68 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 0.406 0.513- 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 0.897 0.232 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 0.374 0.944 0.592- 3 1.62 14 1.62 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.61 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.184 0.865 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 0.922 0.541 0.679- 29 1.67 24 1.69 63 0.554 0.990 0.105- 106 1.00 25 1.61 64 0.572 0.082 0.442- 26 1.62 15 1.63 65 0.814 0.197 0.257- 16 1.62 20 1.62 66 0.781 0.202 0.557- 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 0.430 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 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.663 0.110 0.654- 17 1.65 30 1.68 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.390 0.153 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 0.587- 28 1.66 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 0.878 0.980 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 0.661 0.592 0.662- 24 1.63 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.410 0.601 0.674- 117 0.99 10 1.65 31 2.11 95 0.547 0.354 0.696- 30 1.61 31 1.65 96 0.539 0.276 0.584- 110 0.98 30 1.66 97 0.838 0.786 0.700- 112 0.97 24 1.64 98 0.120 0.370 0.673- 113 0.98 29 1.62 99 0.169 0.651 0.629- 114 0.97 10 1.62 100 0.703 0.489 0.766- 115 0.97 31 1.68 101 0.468 0.579 0.767- 116 0.96 31 1.73 102 0.100 0.114 0.108- 32 1.00 103 0.196 0.300 0.073- 36 0.97 104 0.092 0.614 0.110- 48 1.00 105 0.206 0.790 0.071- 52 0.97 106 0.589 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.589 0.586 0.109- 79 1.00 109 0.691 0.764 0.071- 83 0.97 110 0.611 0.229 0.562- 96 0.98 111 0.079 0.015 0.619- 45 0.98 112 0.773 0.862 0.697- 97 0.97 113 0.148 0.273 0.674- 98 0.98 114 0.120 0.613 0.661- 99 0.97 115 0.791 0.532 0.760- 100 0.97 116 0.518 0.604 0.801- 101 0.96 117 0.377 0.643 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 0.301974960 0.088628320 0.608782280 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342105260 0.346019940 0.536736320 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.321718680 0.593003010 0.614372890 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342618350 0.840449830 0.539045220 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.808921690 0.125275360 0.618094700 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.835225040 0.354028060 0.536249220 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.812260190 0.660302390 0.654095090 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.836925090 0.856169700 0.545759510 0.963116950 0.388981970 0.651079840 0.537224720 0.227957630 0.652070520 0.580081700 0.512932550 0.716628840 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.301675660 0.184897640 0.551329730 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.351949250 0.438000780 0.594895150 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195399440 0.406273810 0.513481590 0.263719420 0.072158670 0.356370560 0.150016040 0.071568570 0.636977260 0.010392970 0.146599630 0.336202620 0.896937060 0.232087320 0.658627750 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.376970680 0.688084870 0.562200520 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374054310 0.944016570 0.591809350 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183610620 0.864735850 0.519726770 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.921887040 0.540615430 0.679122640 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.781144710 0.202358510 0.556776850 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919651740 0.429717040 0.586125420 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703477300 0.437592410 0.514368620 0.755190000 0.099409530 0.359906590 0.663489570 0.110394700 0.653545330 0.504645980 0.187864810 0.338000330 0.390083420 0.152852810 0.662186920 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.829183760 0.718977560 0.587401620 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.878460360 0.979752510 0.595245340 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689702800 0.906989760 0.519295260 0.772605710 0.623934630 0.359856240 0.660936130 0.592253250 0.662449420 0.516571310 0.683355240 0.334295690 0.409757050 0.601329030 0.674481170 0.547361020 0.353892150 0.696242390 0.538661780 0.275984550 0.584133090 0.837977160 0.786053830 0.699591750 0.120033690 0.369880910 0.672924250 0.169423670 0.651393390 0.628749940 0.702542090 0.488801350 0.766178440 0.468022720 0.578954800 0.766683950 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 0.610722320 0.229316470 0.562009230 0.079072420 0.015111570 0.619208100 0.773017430 0.861564420 0.697124000 0.148140530 0.273405380 0.674199200 0.119834520 0.612636070 0.660991810 0.790668580 0.531729730 0.759908760 0.518094900 0.603791830 0.800590400 0.377370280 0.642788180 0.710839810 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 0.30197496 0.08862832 0.60878228 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34210526 0.34601994 0.53673632 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32171868 0.59300301 0.61437289 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34261835 0.84044983 0.53904522 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.80892169 0.12527536 0.61809470 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83522504 0.35402806 0.53624922 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81226019 0.66030239 0.65409509 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83692509 0.85616970 0.54575951 0.96311695 0.38898197 0.65107984 0.53722472 0.22795763 0.65207052 0.58008170 0.51293255 0.71662884 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30167566 0.18489764 0.55132973 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35194925 0.43800078 0.59489515 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19539944 0.40627381 0.51348159 0.26371942 0.07215867 0.35637056 0.15001604 0.07156857 0.63697726 0.01039297 0.14659963 0.33620262 0.89693706 0.23208732 0.65862775 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37697068 0.68808487 0.56220052 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37405431 0.94401657 0.59180935 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18361062 0.86473585 0.51972677 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92188704 0.54061543 0.67912264 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78114471 0.20235851 0.55677685 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91965174 0.42971704 0.58612542 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70347730 0.43759241 0.51436862 0.75519000 0.09940953 0.35990659 0.66348957 0.11039470 0.65354533 0.50464598 0.18786481 0.33800033 0.39008342 0.15285281 0.66218692 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82918376 0.71897756 0.58740162 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.87846036 0.97975251 0.59524534 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68970280 0.90698976 0.51929526 0.77260571 0.62393463 0.35985624 0.66093613 0.59225325 0.66244942 0.51657131 0.68335524 0.33429569 0.40975705 0.60132903 0.67448117 0.54736102 0.35389215 0.69624239 0.53866178 0.27598455 0.58413309 0.83797716 0.78605383 0.69959175 0.12003369 0.36988091 0.67292425 0.16942367 0.65139339 0.62874994 0.70254209 0.48880135 0.76617844 0.46802272 0.57895480 0.76668395 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 0.61072232 0.22931647 0.56200923 0.07907242 0.01511157 0.61920810 0.77301743 0.86156442 0.69712400 0.14814053 0.27340538 0.67419920 0.11983452 0.61263607 0.66099181 0.79066858 0.53172973 0.75990876 0.51809490 0.60379183 0.80059040 0.37737028 0.64278818 0.71083981 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.94254064 0.86362271 14.26235645 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33358313 3.37172902 12.57448675 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.13492977 5.77841109 14.39333147 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33858284 8.18961209 12.62857892 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.88239180 1.22072320 14.48052484 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13870006 3.44976271 12.56307513 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.91492321 6.43419778 15.32393046 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15526589 8.34279153 12.78587916 9.38491976 3.79036479 15.25329015 5.23488958 2.22129209 15.27649948 5.65250171 4.99817891 16.78895114 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.93962417 1.80170177 12.91637649 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.42950612 4.26801976 13.93701321 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90403467 3.95886201 12.02968238 2.56976642 0.70313717 8.34893544 1.46180430 0.69738705 14.92289941 0.10127243 1.42851371 7.87644740 8.74004173 2.26153311 15.43012017 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.67332294 6.70491916 13.17105388 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64490489 9.19879954 13.86472007 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78916064 8.42626284 12.17599245 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.98316232 5.26792975 15.91026789 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.61172402 1.97184608 13.04398987 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96138084 4.18730035 13.73155878 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85490792 4.26404047 12.05046343 7.35881302 0.96867827 8.43177642 6.46525469 1.07572128 15.31105086 4.91743192 1.83061483 7.91856357 3.80109767 1.48944669 15.51350326 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.07983190 7.00594742 13.76145718 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.55999886 9.54702198 13.94521735 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72068479 8.83799846 12.16588318 7.52851727 6.07981869 8.43059684 6.44037315 5.77110519 15.51965303 5.03363615 6.65883213 7.83177245 3.99280382 5.85954249 15.80152902 5.33366093 3.44843836 16.31134392 5.24889276 2.68928177 13.68488311 8.16551760 7.65956006 16.38981165 1.16964669 3.60423795 15.76505399 1.65091846 6.34738564 14.73015239 6.84579494 4.76303677 17.94978332 4.56056315 5.64152084 17.96162624 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 5.95107372 2.23453306 13.16657240 0.77050696 0.14725197 14.50660922 7.53252920 8.39535941 16.33199799 1.44352873 2.66414951 15.79492311 1.16770591 5.96972191 15.48550461 7.70452766 5.18134464 17.80289926 5.04848250 5.88354080 18.75597570 3.67721677 6.26353372 16.65332760 -------------------------------------------------------------------------------------------------------- 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 426127. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12061. 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) : 0.4239474E+04 (-0.2386318E+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 = 45977.56765599 -Hartree energ DENC = -76084.76668405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23598974 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00270933 eigenvalues EBANDS = -1926.62050847 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4239.47366027 eV energy without entropy = 4239.47636960 energy(sigma->0) = 4239.47456338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4667968E+04 (-0.4571027E+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 = 45977.56765599 -Hartree energ DENC = -76084.76668405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23598974 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02582357 eigenvalues EBANDS = -6594.61708848 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.49438683 eV energy without entropy = -428.52021040 energy(sigma->0) = -428.50299469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139648E+03 (-0.5117339E+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 = 45977.56765599 -Hartree energ DENC = -76084.76668405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23598974 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.07751691 eigenvalues EBANDS = -7108.63362378 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.45922879 eV energy without entropy = -942.53674570 energy(sigma->0) = -942.48506776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1224766E+02 (-0.1220192E+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 = 45977.56765599 -Hartree energ DENC = -76084.76668405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23598974 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08059109 eigenvalues EBANDS = -7120.88435349 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.70688433 eV energy without entropy = -954.78747541 energy(sigma->0) = -954.73374802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4009709E+00 (-0.4004417E+00) number of electron 560.0000185 magnetization augmentation part 51.8953996 magnetization Broyden mixing: rms(total) = 0.81127E+01 rms(broyden)= 0.81071E+01 rms(prec ) = 0.84247E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -76084.76668405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.23598974 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.07818529 eigenvalues EBANDS = -7121.28291859 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.10785521 eV energy without entropy = -955.18604051 energy(sigma->0) = -955.13391698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079636E+03 (-0.4699264E+02) number of electron 560.0000164 magnetization augmentation part 42.2608559 magnetization Broyden mixing: rms(total) = 0.37538E+01 rms(broyden)= 0.37514E+01 rms(prec ) = 0.37875E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1331 1.1331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77402.01948768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.01854168 PAW double counting = 45836.75975569 -45440.10793935 entropy T*S EENTRO = 0.12670129 eigenvalues EBANDS = -5756.20660628 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14420768 eV energy without entropy = -847.27090897 energy(sigma->0) = -847.18644144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4835186E+00 (-0.1522047E+01) number of electron 560.0000160 magnetization augmentation part 41.5760647 magnetization Broyden mixing: rms(total) = 0.14715E+01 rms(broyden)= 0.14713E+01 rms(prec ) = 0.14996E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 1.2685 1.2983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77618.76668158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.13324325 PAW double counting = 65354.81683938 -64957.85375717 entropy T*S EENTRO = 0.01165597 eigenvalues EBANDS = -5550.28681590 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.66068907 eV energy without entropy = -846.67234504 energy(sigma->0) = -846.66457440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3409766E+00 (-0.1161144E+00) number of electron 560.0000160 magnetization augmentation part 41.7740574 magnetization Broyden mixing: rms(total) = 0.58837E+00 rms(broyden)= 0.58835E+00 rms(prec ) = 0.60619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5488 1.0921 1.0921 2.4624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77721.68174860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.22379720 PAW double counting = 75672.71513372 -75275.76296258 entropy T*S EENTRO = 0.01160698 eigenvalues EBANDS = -5451.11036620 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31971250 eV energy without entropy = -846.33131948 energy(sigma->0) = -846.32358149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.6197938E-01 (-0.5269797E-01) number of electron 560.0000160 magnetization augmentation part 41.7203032 magnetization Broyden mixing: rms(total) = 0.99853E-01 rms(broyden)= 0.99791E-01 rms(prec ) = 0.11132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 2.4989 1.2307 0.9387 1.0903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77846.86923155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.82632653 PAW double counting = 83144.78115070 -82748.37441838 entropy T*S EENTRO = 0.01207269 eigenvalues EBANDS = -5330.91846010 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25773312 eV energy without entropy = -846.26980581 energy(sigma->0) = -846.26175735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.4056479E-02 (-0.6919789E-02) number of electron 560.0000160 magnetization augmentation part 41.6821191 magnetization Broyden mixing: rms(total) = 0.68698E-01 rms(broyden)= 0.68679E-01 rms(prec ) = 0.78476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3946 2.5656 1.4694 0.9543 0.9543 1.0292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77870.44431392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41924300 PAW double counting = 82846.92463138 -82450.52500337 entropy T*S EENTRO = 0.01168926 eigenvalues EBANDS = -5307.92474997 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25367664 eV energy without entropy = -846.26536590 energy(sigma->0) = -846.25757306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.5560736E-02 (-0.1650546E-02) number of electron 560.0000160 magnetization augmentation part 41.6862940 magnetization Broyden mixing: rms(total) = 0.35614E-01 rms(broyden)= 0.35605E-01 rms(prec ) = 0.46024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4334 2.5329 2.0253 1.0078 1.0078 1.0132 1.0132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77888.42594669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67414164 PAW double counting = 82617.08349523 -82220.60110383 entropy T*S EENTRO = 0.01166478 eigenvalues EBANDS = -5290.27519402 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24811590 eV energy without entropy = -846.25978068 energy(sigma->0) = -846.25200416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.3500116E-02 (-0.3733340E-03) number of electron 560.0000160 magnetization augmentation part 41.6831207 magnetization Broyden mixing: rms(total) = 0.14023E-01 rms(broyden)= 0.14018E-01 rms(prec ) = 0.25944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 2.8984 2.4892 1.1619 1.1619 0.9298 0.9951 0.9951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77905.13207186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81024763 PAW double counting = 82282.15254453 -81885.61592088 entropy T*S EENTRO = 0.01170149 eigenvalues EBANDS = -5273.75594368 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24461579 eV energy without entropy = -846.25631728 energy(sigma->0) = -846.24851628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) : 0.4237211E-03 (-0.4868734E-03) number of electron 560.0000160 magnetization augmentation part 41.6868507 magnetization Broyden mixing: rms(total) = 0.12252E-01 rms(broyden)= 0.12245E-01 rms(prec ) = 0.18208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5253 2.8839 2.5679 1.6241 1.0641 1.0641 1.0267 1.0267 0.9450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77925.22814126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92876965 PAW double counting = 82110.40947285 -81713.81230547 entropy T*S EENTRO = 0.01175296 eigenvalues EBANDS = -5253.83856779 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24419207 eV energy without entropy = -846.25594503 energy(sigma->0) = -846.24810972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4343415E-02 (-0.3630511E-03) number of electron 560.0000160 magnetization augmentation part 41.6866966 magnetization Broyden mixing: rms(total) = 0.70263E-02 rms(broyden)= 0.70140E-02 rms(prec ) = 0.10565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5600 3.2542 2.6226 1.9891 1.0210 1.0210 1.1333 1.1333 1.0370 0.8288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77938.57073454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95954911 PAW double counting = 82182.63105295 -81786.04025492 entropy T*S EENTRO = 0.01179590 eigenvalues EBANDS = -5240.52477097 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24853548 eV energy without entropy = -846.26033138 energy(sigma->0) = -846.25246745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.3602060E-02 (-0.8050905E-04) number of electron 560.0000160 magnetization augmentation part 41.6839856 magnetization Broyden mixing: rms(total) = 0.44926E-02 rms(broyden)= 0.44894E-02 rms(prec ) = 0.63650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6622 4.2903 2.6388 2.3353 1.1585 1.1585 1.0319 1.0319 0.9217 1.0276 1.0276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77947.31733289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00151480 PAW double counting = 82210.00156717 -81813.41500564 entropy T*S EENTRO = 0.01185115 eigenvalues EBANDS = -5231.81955912 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25213754 eV energy without entropy = -846.26398870 energy(sigma->0) = -846.25608793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2263965E-02 (-0.2722671E-04) number of electron 560.0000160 magnetization augmentation part 41.6849085 magnetization Broyden mixing: rms(total) = 0.29520E-02 rms(broyden)= 0.29504E-02 rms(prec ) = 0.39986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8069 5.7458 2.7485 2.4811 1.3469 1.2692 1.1738 1.1738 1.0685 1.0685 0.9197 0.8799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77952.02156438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00582909 PAW double counting = 82230.61630255 -81834.02734357 entropy T*S EENTRO = 0.01188103 eigenvalues EBANDS = -5227.12433321 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25440151 eV energy without entropy = -846.26628254 energy(sigma->0) = -846.25836185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3003 total energy-change (2. order) :-0.1885610E-02 (-0.1140387E-04) number of electron 560.0000160 magnetization augmentation part 41.6841945 magnetization Broyden mixing: rms(total) = 0.16748E-02 rms(broyden)= 0.16738E-02 rms(prec ) = 0.22109E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8588 6.4228 2.9302 2.4661 2.0212 1.2334 1.2334 1.0283 1.0283 1.0463 1.0463 0.9246 0.9246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77954.68472805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01068515 PAW double counting = 82237.05253609 -81840.46657823 entropy T*S EENTRO = 0.01188926 eigenvalues EBANDS = -5224.46491831 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25628712 eV energy without entropy = -846.26817638 energy(sigma->0) = -846.26025021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2895 total energy-change (2. order) :-0.8723088E-03 (-0.5878583E-05) number of electron 560.0000160 magnetization augmentation part 41.6844296 magnetization Broyden mixing: rms(total) = 0.88648E-03 rms(broyden)= 0.88564E-03 rms(prec ) = 0.11922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9132 6.9901 3.2586 2.6963 2.3824 1.0863 1.0863 1.0850 1.0850 1.1854 1.1854 1.0555 0.8879 0.8879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77955.40172307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00495304 PAW double counting = 82231.51388873 -81834.92653338 entropy T*S EENTRO = 0.01190275 eigenvalues EBANDS = -5223.74447448 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25715943 eV energy without entropy = -846.26906218 energy(sigma->0) = -846.26112701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2427 total energy-change (2. order) :-0.4089818E-03 (-0.2654294E-05) number of electron 560.0000160 magnetization augmentation part 41.6846862 magnetization Broyden mixing: rms(total) = 0.53829E-03 rms(broyden)= 0.53762E-03 rms(prec ) = 0.66766E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9308 7.5516 3.5336 2.6561 2.3952 1.3526 1.3526 1.0267 1.0267 1.1281 1.1281 1.0363 1.0363 0.9428 0.8647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77955.66860443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00295985 PAW double counting = 82227.80445003 -81831.21567639 entropy T*S EENTRO = 0.01190909 eigenvalues EBANDS = -5223.47743353 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25756841 eV energy without entropy = -846.26947750 energy(sigma->0) = -846.26153811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.9729798E-04 (-0.1151047E-05) number of electron 560.0000160 magnetization augmentation part 41.6845394 magnetization Broyden mixing: rms(total) = 0.66034E-03 rms(broyden)= 0.66016E-03 rms(prec ) = 0.71498E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8699 7.6307 3.5701 2.6945 2.4018 1.4920 1.4920 1.0257 1.0257 1.1385 1.1385 1.0304 1.0304 0.9417 0.8009 0.6349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77955.77861851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00413690 PAW double counting = 82227.92894350 -81831.34031577 entropy T*S EENTRO = 0.01191028 eigenvalues EBANDS = -5223.36854909 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25766571 eV energy without entropy = -846.26957599 energy(sigma->0) = -846.26163580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3735011E-04 (-0.3520339E-06) number of electron 560.0000160 magnetization augmentation part 41.6845333 magnetization Broyden mixing: rms(total) = 0.42523E-03 rms(broyden)= 0.42519E-03 rms(prec ) = 0.46513E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9660 8.0107 4.3142 2.8670 2.4620 2.3542 1.1653 1.1653 1.0157 1.0157 1.1199 1.1199 1.0703 1.0703 0.9064 0.8991 0.8991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77955.77422781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00469643 PAW double counting = 82227.75070639 -81831.16183960 entropy T*S EENTRO = 0.01191027 eigenvalues EBANDS = -5223.37377571 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25770306 eV energy without entropy = -846.26961332 energy(sigma->0) = -846.26167315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2306984E-04 (-0.3998911E-06) number of electron 560.0000160 magnetization augmentation part 41.6845408 magnetization Broyden mixing: rms(total) = 0.17708E-03 rms(broyden)= 0.17680E-03 rms(prec ) = 0.19799E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9353 7.9058 4.6513 2.9206 2.5308 2.4254 1.2054 1.2054 1.2463 1.0293 1.0293 1.0793 1.0793 0.9318 0.8702 0.8702 0.9598 0.9598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77955.79618143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00490180 PAW double counting = 82227.64659572 -81831.05761522 entropy T*S EENTRO = 0.01191016 eigenvalues EBANDS = -5223.35216413 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25772613 eV energy without entropy = -846.26963629 energy(sigma->0) = -846.26169618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.2909845E-05 (-0.1136080E-06) number of electron 560.0000160 magnetization augmentation part 41.6845408 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45977.56765599 -Hartree energ DENC = -77955.80188895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.00496242 PAW double counting = 82227.76209527 -81831.17320468 entropy T*S EENTRO = 0.01191115 eigenvalues EBANDS = -5223.34643124 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25772904 eV energy without entropy = -846.26964019 energy(sigma->0) = -846.26169942 -------------------------------------------------------------------------------------------------------- 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 -90.2059 2 -90.2407 3 -90.0889 4 -89.9768 5 -89.9434 6 -90.2038 7 -90.2994 8 -90.1055 9 -90.1874 10 -89.9754 11 -89.9563 12 -90.3059 13 -90.1939 14 -90.1784 15 -90.3473 16 -90.2194 17 -90.9901 18 -89.9898 19 -90.2437 20 -90.1735 21 -90.2854 22 -90.1366 23 -90.1178 24 -90.4442 25 -89.9749 26 -90.4327 27 -90.1713 28 -91.1346 29 -90.6183 30 -90.4237 31 -90.2014 32 -75.4878 33 -76.1927 34 -76.1128 35 -75.9312 36 -76.4995 37 -75.9961 38 -76.1074 39 -75.8340 40 -76.0644 41 -76.0969 42 -76.0719 43 -75.6321 44 -76.1141 45 -76.1613 46 -76.1174 47 -76.5406 48 -75.5122 49 -75.8952 50 -76.0684 51 -76.1053 52 -76.4823 53 -76.1184 54 -76.1224 55 -76.1072 56 -76.0562 57 -76.1969 58 -76.0559 59 -76.2376 60 -76.0491 61 -76.0101 62 -76.3694 63 -75.5178 64 -76.3769 65 -76.0958 66 -76.7351 67 -76.5458 68 -76.2982 69 -76.0760 70 -76.4210 71 -76.0740 72 -76.2180 73 -76.0563 74 -76.3468 75 -76.1838 76 -76.4989 77 -76.2088 78 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----------------------------------------------------------------------------------- 1.21358 1.26639 9.04507 0.001361 0.100757 0.140565 3.60745 1.20693 7.19747 -0.073734 -0.055256 -0.000362 2.94254 0.86362 14.26236 -0.027025 -0.011400 0.039533 0.94443 3.87244 3.50819 -0.011886 -0.033626 0.045295 0.87618 3.72096 10.83849 -0.195236 0.390675 -0.646877 3.39064 3.61268 5.35788 -0.005627 0.015231 -0.009632 3.33358 3.37173 12.57449 0.155907 -0.051150 -0.243467 1.22142 6.14950 8.95038 -0.103354 -0.209536 0.262883 3.66488 6.08197 7.18600 -0.018085 0.003657 0.112957 3.13493 5.77841 14.39333 0.027971 0.046966 0.199430 1.07195 8.73013 3.43572 0.003637 -0.002944 0.043302 0.82611 8.53496 10.86184 0.294419 -0.142661 0.027593 3.47007 8.49364 5.35472 -0.006305 -0.040444 -0.012580 3.33858 8.18961 12.62858 -0.024997 0.083045 -0.074069 6.05402 1.68671 9.06180 0.028649 -0.035634 -0.139788 8.43817 0.96283 7.22206 0.074603 -0.018561 -0.032962 7.88239 1.22072 14.48052 -0.028237 0.001959 0.016258 5.77992 3.59475 3.48153 0.051637 -0.013010 0.056757 5.81259 4.13731 10.80144 -0.186785 0.832652 -0.087096 8.21829 3.38571 5.37797 0.023874 0.040958 -0.011748 8.13870 3.44976 12.56308 -0.079073 0.016601 -0.034348 6.12592 6.61369 9.02469 -0.057804 -0.069536 0.186202 8.50051 5.89070 7.14882 0.055806 0.030535 0.094063 7.91492 6.43420 15.32393 0.008629 0.021205 -0.030797 5.85112 8.47203 3.45956 0.038582 -0.000968 0.073626 5.71534 9.01134 10.85393 0.399699 -0.671960 0.625301 8.31669 8.28469 5.30648 -0.000927 0.007255 -0.036202 8.15527 8.34279 12.78588 -0.054198 -0.019798 -0.014703 9.38492 3.79036 15.25329 -0.033285 0.079809 0.030541 5.23489 2.22129 15.27650 0.002349 0.007222 0.070471 5.65250 4.99818 16.78895 -0.036653 0.174854 0.469337 0.66226 0.16681 2.42295 -0.010062 -0.012253 -0.009169 0.75887 0.29854 10.27441 -0.106676 0.005617 -0.084149 2.90234 2.36454 6.28998 0.001438 0.024742 0.000424 2.93962 1.80170 12.91638 0.046374 0.092115 0.036484 1.46938 2.63659 2.52250 0.009699 0.029851 -0.016100 1.48663 2.71351 9.72389 -0.036424 -0.189925 -0.143206 4.03951 4.78911 6.27773 0.020156 -0.091618 -0.041741 3.42951 4.26802 13.93701 0.004792 -0.097438 0.001280 4.49760 3.02877 4.31449 0.040981 -0.021063 -0.024198 4.33448 3.67200 11.26242 -0.485621 -0.697867 1.296005 2.13493 4.26225 4.55615 -0.053184 0.021665 -0.014420 1.90403 3.95886 12.02968 0.015002 0.031749 0.078845 2.56977 0.70314 8.34894 0.041397 -0.007197 -0.050677 1.46180 0.69739 14.92290 -0.061775 0.025757 -0.004517 0.10127 1.42851 7.87645 -0.049225 0.019109 -0.061085 8.74004 2.26153 15.43012 -0.041402 -0.004824 0.044322 0.45962 5.08884 2.57202 -0.005395 -0.001423 -0.000663 0.65559 5.15467 10.10537 -0.255033 0.167675 -0.442913 2.96912 7.25033 6.28584 -0.016974 0.065547 -0.043090 3.67332 6.70492 13.17105 0.017066 0.007954 -0.121760 1.58035 7.44972 2.50044 0.007174 -0.013135 -0.012610 1.36834 7.60243 9.65692 -0.027966 0.111794 0.009488 4.07443 9.68731 6.28742 0.020293 -0.047490 -0.013120 3.64490 9.19880 13.86472 0.037404 -0.037103 0.028802 4.60886 7.90561 4.34981 0.029835 0.003065 -0.009570 4.25067 8.49844 11.33230 0.286232 0.130201 -0.291067 2.24022 9.12930 4.50392 -0.038466 0.024228 -0.010052 1.78916 8.42626 12.17599 -0.012506 -0.002218 -0.017120 2.66471 5.64461 8.39878 0.064891 0.023648 -0.095075 0.24468 6.27738 7.66230 -0.021808 0.060388 -0.099766 8.98316 5.26793 15.91027 -0.133096 0.006810 0.007458 5.40179 9.64412 2.45033 0.005177 -0.013882 -0.018621 5.57307 0.80063 10.34514 0.083729 -0.047207 0.217797 7.93010 1.91788 6.01076 -0.028539 0.039716 0.005159 7.61172 1.97185 13.04399 -0.020997 0.041063 0.006802 6.30340 2.32626 2.53849 -0.015397 0.014200 -0.013083 6.38445 3.18246 9.61212 0.079839 -0.083195 0.147390 8.53081 4.35370 6.64493 -0.009664 -0.105649 -0.069797 8.96138 4.18730 13.73156 -0.006835 0.025310 -0.075361 9.46665 3.22759 4.35691 0.070562 -0.026752 -0.035264 9.18737 3.20005 11.41404 1.090122 -0.348808 -1.709548 6.94432 3.96806 4.55966 -0.061953 0.015683 -0.021147 6.85491 4.26404 12.05046 -0.055385 0.000340 -0.056885 7.35881 0.96868 8.43178 -0.073524 0.020454 0.043287 6.46525 1.07572 15.31105 -0.025670 0.057370 -0.046776 4.91743 1.83061 7.91856 0.049158 0.007411 0.045803 3.80110 1.48945 15.51350 -0.037984 -0.021803 -0.038874 5.36508 4.78358 2.47861 -0.008101 0.008550 -0.036992 5.69316 5.66081 10.26478 -0.202857 0.086109 -0.383499 8.01512 6.79763 5.89224 -0.031661 0.054346 -0.031903 8.07983 7.00595 13.76146 -0.000792 0.029069 -0.066348 6.34351 7.18914 2.52059 0.007938 0.008684 -0.015802 6.28342 8.11344 9.62901 -0.015626 0.103743 -0.099640 8.63301 9.22321 6.59846 0.008507 -0.044214 -0.015506 8.56000 9.54702 13.94522 0.094525 -0.024254 -0.024132 9.56397 8.15141 4.28599 0.079128 -0.024038 -0.022733 9.09184 8.09275 11.38789 -0.973045 0.350902 2.130845 7.04670 8.88143 4.49138 -0.078356 0.044688 -0.039645 6.72068 8.83800 12.16588 -0.045934 0.008579 -0.058143 7.52852 6.07982 8.43060 -0.003420 -0.013485 -0.046954 6.44037 5.77111 15.51965 0.025192 0.046540 0.082356 5.03364 6.65883 7.83177 -0.020669 0.018287 -0.086441 3.99280 5.85954 15.80153 0.004302 0.081884 0.007841 5.33366 3.44844 16.31134 0.039535 -0.089560 -0.102677 5.24889 2.68928 13.68488 0.009568 0.003704 0.015628 8.16552 7.65956 16.38981 0.014921 -0.015167 0.028258 1.16965 3.60424 15.76505 0.027352 -0.004946 0.007301 1.65092 6.34739 14.73015 -0.227060 0.080685 -0.128939 6.84579 4.76304 17.94978 0.067704 0.016396 -0.029215 4.56056 5.64152 17.96163 0.174479 -0.164557 -0.576255 0.96997 1.11061 2.51920 0.001906 -0.015687 -0.006582 1.91101 2.92067 1.70578 0.005962 -0.015893 0.006123 0.89969 5.98315 2.57297 0.006755 0.002173 -0.001219 2.01151 7.69841 1.66639 -0.001933 -0.012206 0.023484 5.73694 0.83651 2.53741 0.005044 -0.010985 -0.021647 6.67964 2.59178 1.68331 0.002898 -0.010828 0.008155 5.73957 5.70577 2.54378 0.014001 0.012275 -0.002171 6.73312 7.44186 1.66745 0.008581 -0.018782 0.017336 5.95107 2.23453 13.16657 0.003225 0.054614 -0.039312 0.77051 0.14725 14.50661 0.008166 -0.000461 -0.004242 7.53253 8.39536 16.33200 0.052741 0.026222 0.048204 1.44353 2.66415 15.79492 0.058354 0.004858 0.018000 1.16771 5.96972 15.48550 -0.093204 -0.004913 0.075643 7.70453 5.18134 17.80290 0.259495 -0.040187 -0.082367 5.04848 5.88354 18.75598 0.262075 -0.104839 0.438489 3.67722 6.26353 16.65333 -0.093366 -0.106817 -0.382707 ----------------------------------------------------------------------------------- total drift: 0.067146 0.065391 0.026113 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2577290362 eV energy without entropy= -846.2696401904 energy(sigma->0) = -846.26169942 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.999 0.533 2.156 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.472 2.004 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.995 0.511 2.136 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.117 13 0.619 0.975 0.508 2.102 14 0.625 0.993 0.523 2.142 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.474 2.040 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.225 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.935 0.459 2.012 25 0.629 0.983 0.500 2.112 26 0.615 0.966 0.502 2.084 27 0.617 0.981 0.518 2.116 28 0.597 0.881 0.423 1.901 29 0.624 0.960 0.478 2.061 30 0.622 0.965 0.487 2.074 31 0.597 0.887 0.430 1.914 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 4.227 35 1.237 2.976 0.006 4.218 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.237 3.006 0.006 4.250 40 1.235 2.990 0.006 4.230 41 1.234 2.976 0.005 4.215 42 1.234 2.991 0.005 4.230 43 1.237 3.010 0.006 4.253 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 2.963 0.006 4.205 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.237 2.994 0.006 4.237 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.003 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.232 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.239 62 1.240 2.951 0.006 4.196 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.242 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.001 0.005 4.239 70 1.241 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.240 75 1.232 3.004 0.005 4.241 76 1.240 2.951 0.006 4.197 77 1.231 3.005 0.005 4.241 78 1.243 2.973 0.007 4.223 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 2.963 0.004 4.196 83 1.238 2.972 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.233 2.948 0.005 4.185 87 1.229 3.009 0.004 4.242 88 1.239 2.950 0.005 4.194 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.007 0.005 4.244 92 1.239 2.967 0.006 4.213 93 1.231 3.007 0.005 4.242 94 1.237 2.991 0.009 4.237 95 1.227 2.997 0.004 4.228 96 1.245 2.979 0.010 4.235 97 1.245 2.952 0.011 4.207 98 1.245 2.958 0.011 4.215 99 1.243 2.967 0.011 4.221 100 1.244 2.954 0.011 4.208 101 1.248 2.942 0.011 4.201 102 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 0.151 0.006 0.000 0.157 115 0.155 0.006 0.000 0.162 116 0.157 0.006 0.000 0.164 117 0.140 0.006 0.000 0.146 -------------------------------------------------- tot 108.10 239.24 16.06 363.40 total amount of memory used by VASP MPI-rank0 426127. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12061. 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): 1064.137 User time (sec): 881.169 System time (sec): 182.968 Elapsed time (sec): 1064.287 Maximum memory used (kb): 949468. Average memory used (kb): N/A Minor page faults: 281297 Major page faults: 0 Voluntary context switches: 21598