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 2025.07.02 00:10:24 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 1.66 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 0.614- 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 0.841 0.539- 57 1.61 51 1.62 55 1.63 59 1.63 15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.809 0.125 0.618- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.425 0.461- 41 1.62 80 1.62 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 1.57 74 1.60 70 1.61 66 1.64 22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.812 0.661 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 92 1.68 100 1.69 101 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 1.66 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 1.67 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 0.406 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 0.897 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 1.63 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.61 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.184 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 0.203 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 1.57 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 0.111 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 0.593 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 0.652 0.629- 114 0.97 10 1.62 100 0.703 0.489 0.766- 115 0.97 31 1.69 101 0.468 0.578 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 0.274 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 0.800- 101 0.96 117 0.377 0.642 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 0.301988330 0.088591400 0.608723600 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342365250 0.346075480 0.536666960 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.321577260 0.592937610 0.614286930 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342811630 0.840514130 0.538957010 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.808938570 0.125315840 0.618089280 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.835289330 0.354105260 0.536219110 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.812342170 0.660540580 0.654128280 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837000050 0.856369940 0.545717500 0.963134730 0.389010220 0.651034590 0.537102370 0.227902390 0.652027470 0.580079740 0.512973980 0.716674490 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.301708510 0.184958530 0.551305610 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.351871090 0.437815850 0.594929460 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195374720 0.406258190 0.513505850 0.263719420 0.072158670 0.356370560 0.149929420 0.071559460 0.636957830 0.010392970 0.146599630 0.336202620 0.896778370 0.232168110 0.658678950 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.376968550 0.688104590 0.562161260 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374011860 0.943865320 0.591846110 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183573340 0.864727750 0.519741040 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.921808160 0.540527600 0.679163420 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.781041400 0.202508920 0.556821150 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919574310 0.429785000 0.586104210 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703476150 0.437597800 0.514365310 0.755190000 0.099409530 0.359906590 0.663469280 0.110532540 0.653597760 0.504645980 0.187864810 0.338000330 0.389875070 0.152956740 0.662212150 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.829170070 0.718993660 0.587324800 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.878467780 0.979703700 0.595263030 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689608410 0.906948010 0.519263140 0.772605710 0.623934630 0.359856240 0.660826620 0.592606090 0.662462490 0.516571310 0.683355240 0.334295690 0.410020150 0.601357120 0.674428850 0.547226020 0.353997570 0.696233830 0.538508420 0.276148230 0.584070720 0.838110690 0.786136690 0.699640180 0.120050470 0.370009120 0.672948160 0.169437600 0.651500330 0.628797920 0.703030980 0.489207980 0.766370250 0.467792760 0.578482560 0.766670610 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 0.610653110 0.229407860 0.562029590 0.078920240 0.015086680 0.619211940 0.773267480 0.861724130 0.697200090 0.148215170 0.273522020 0.674199200 0.119967570 0.612623210 0.661048450 0.791317470 0.531827640 0.759556950 0.518432680 0.603602690 0.800457340 0.377170670 0.642295400 0.710741470 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 0.30198833 0.08859140 0.60872360 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34236525 0.34607548 0.53666696 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32157726 0.59293761 0.61428693 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34281163 0.84051413 0.53895701 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.80893857 0.12531584 0.61808928 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83528933 0.35410526 0.53621911 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81234217 0.66054058 0.65412828 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83700005 0.85636994 0.54571750 0.96313473 0.38901022 0.65103459 0.53710237 0.22790239 0.65202747 0.58007974 0.51297398 0.71667449 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30170851 0.18495853 0.55130561 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35187109 0.43781585 0.59492946 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19537472 0.40625819 0.51350585 0.26371942 0.07215867 0.35637056 0.14992942 0.07155946 0.63695783 0.01039297 0.14659963 0.33620262 0.89677837 0.23216811 0.65867895 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37696855 0.68810459 0.56216126 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37401186 0.94386532 0.59184611 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18357334 0.86472775 0.51974104 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92180816 0.54052760 0.67916342 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78104140 0.20250892 0.55682115 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91957431 0.42978500 0.58610421 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70347615 0.43759780 0.51436531 0.75519000 0.09940953 0.35990659 0.66346928 0.11053254 0.65359776 0.50464598 0.18786481 0.33800033 0.38987507 0.15295674 0.66221215 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82917007 0.71899366 0.58732480 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.87846778 0.97970370 0.59526303 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68960841 0.90694801 0.51926314 0.77260571 0.62393463 0.35985624 0.66082662 0.59260609 0.66246249 0.51657131 0.68335524 0.33429569 0.41002015 0.60135712 0.67442885 0.54722602 0.35399757 0.69623383 0.53850842 0.27614823 0.58407072 0.83811069 0.78613669 0.69964018 0.12005047 0.37000912 0.67294816 0.16943760 0.65150033 0.62879792 0.70303098 0.48920798 0.76637025 0.46779276 0.57848256 0.76667061 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 0.61065311 0.22940786 0.56202959 0.07892024 0.01508668 0.61921194 0.77326748 0.86172413 0.69720009 0.14821517 0.27352202 0.67419920 0.11996757 0.61262321 0.66104845 0.79131747 0.53182764 0.75955695 0.51843268 0.60360269 0.80045734 0.37717067 0.64229540 0.71074147 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.94267092 0.86326295 14.26098171 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33611655 3.37227022 12.57286181 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.13355173 5.77777381 14.39131762 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.34046622 8.19023865 12.62651236 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.88255629 1.22111765 14.48039786 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13932652 3.45051497 12.56236972 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.91572205 6.43651878 15.32470802 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15599633 8.34474273 12.78489496 9.38509301 3.79064007 15.25223004 5.23369737 2.22075382 15.27549092 5.65248261 4.99858261 16.79002062 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.93994427 1.80229510 12.91581141 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.42874450 4.26621774 13.93781701 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90379379 3.95870981 12.03025073 2.56976642 0.70313717 8.34893544 1.46096025 0.69729828 14.92244421 0.10127243 1.42851371 7.87644740 8.73849541 2.26232036 15.43131966 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.67330218 6.70511132 13.17013411 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64449125 9.19732571 13.86558127 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78879737 8.42618391 12.17632677 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.98239369 5.26707390 15.91122327 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.61071733 1.97331172 13.04502772 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96062634 4.18796257 13.73106188 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85489672 4.26409299 12.05038589 7.35881302 0.96867827 8.43177642 6.46505697 1.07706444 15.31227917 4.91743192 1.83061483 7.91856357 3.79906744 1.49045942 15.51409434 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.07969850 7.00610430 13.75965747 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.56007116 9.54654636 13.94563178 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.71976502 8.83759163 12.16513068 7.52851727 6.07981869 8.43059684 6.43930605 5.77454337 15.51995923 5.03363615 6.65883213 7.83177245 3.99536755 5.85981621 15.80030328 5.33234545 3.44946560 16.31114337 5.24739837 2.69087672 13.68342193 8.16681876 7.66036747 16.39094625 1.16981020 3.60548727 15.76561415 1.65105419 6.34842770 14.73127645 6.85055884 4.76699910 17.95427698 4.55832235 5.63691918 17.96131372 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 5.95039931 2.23542360 13.16704939 0.76902407 0.14700944 14.50669918 7.53496577 8.39691567 16.33378060 1.44425605 2.66528609 15.79492311 1.16900239 5.96959660 15.48683155 7.71085065 5.18229871 17.79465717 5.05177393 5.88169776 18.75285842 3.67527170 6.25873191 16.65102372 -------------------------------------------------------------------------------------------------------- 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 426126. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12060. 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) : 0.4239185E+04 (-0.2386274E+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 = 45973.23113203 -Hartree energ DENC = -76081.15410069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21026376 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00209574 eigenvalues EBANDS = -1926.16001474 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4239.18510103 eV energy without entropy = 4239.18719676 energy(sigma->0) = 4239.18579961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4667674E+04 (-0.4570724E+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 = 45973.23113203 -Hartree energ DENC = -76081.15410069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21026376 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02573131 eigenvalues EBANDS = -6593.86198885 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.48904603 eV energy without entropy = -428.51477734 energy(sigma->0) = -428.49762314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139366E+03 (-0.5117036E+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 = 45973.23113203 -Hartree energ DENC = -76081.15410069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21026376 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05968821 eigenvalues EBANDS = -7107.83249611 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.42559640 eV energy without entropy = -942.48528461 energy(sigma->0) = -942.44549247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1224975E+02 (-0.1220400E+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 = 45973.23113203 -Hartree energ DENC = -76081.15410069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21026376 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.06127862 eigenvalues EBANDS = -7120.08383937 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.67534925 eV energy without entropy = -954.73662787 energy(sigma->0) = -954.69577545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4010589E+00 (-0.4005277E+00) number of electron 560.0000188 magnetization augmentation part 51.8914226 magnetization Broyden mixing: rms(total) = 0.81104E+01 rms(broyden)= 0.81048E+01 rms(prec ) = 0.84223E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -76081.15410069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.21026376 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05947370 eigenvalues EBANDS = -7120.48309334 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.07640814 eV energy without entropy = -955.13588183 energy(sigma->0) = -955.09623270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079584E+03 (-0.4698548E+02) number of electron 560.0000163 magnetization augmentation part 42.2553757 magnetization Broyden mixing: rms(total) = 0.37511E+01 rms(broyden)= 0.37488E+01 rms(prec ) = 0.37841E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1337 1.1337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77396.23177611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.98385287 PAW double counting = 45827.70794466 -45431.04683509 entropy T*S EENTRO = 0.12133327 eigenvalues EBANDS = -5757.60083617 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.11801355 eV energy without entropy = -847.23934682 energy(sigma->0) = -847.15845797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4652454E+00 (-0.1446144E+01) number of electron 560.0000161 magnetization augmentation part 41.5706441 magnetization Broyden mixing: rms(total) = 0.14574E+01 rms(broyden)= 0.14572E+01 rms(prec ) = 0.14859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 1.2767 1.2767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77615.12536229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.08512630 PAW double counting = 65357.41355301 -64960.43321490 entropy T*S EENTRO = 0.10441002 eigenvalues EBANDS = -5549.64558334 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65276818 eV energy without entropy = -846.75717820 energy(sigma->0) = -846.68757152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3352619E+00 (-0.1095752E+00) number of electron 560.0000159 magnetization augmentation part 41.7861531 magnetization Broyden mixing: rms(total) = 0.60230E+00 rms(broyden)= 0.60223E+00 rms(prec ) = 0.62268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5319 1.0801 1.0801 2.4355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77721.21854149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.03484596 PAW double counting = 75282.20518453 -74885.27180370 entropy T*S EENTRO = 0.08712453 eigenvalues EBANDS = -5447.10261910 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31750624 eV energy without entropy = -846.40463077 energy(sigma->0) = -846.34654775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) :-0.1536253E-01 (-0.5482410E-01) number of electron 560.0000164 magnetization augmentation part 41.7233298 magnetization Broyden mixing: rms(total) = 0.16928E+00 rms(broyden)= 0.16867E+00 rms(prec ) = 0.18813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3305 2.5168 1.0987 1.0987 0.6079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77852.01071428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.66315674 PAW double counting = 82721.38759175 -82324.99737011 entropy T*S EENTRO = 0.06225529 eigenvalues EBANDS = -5321.38609118 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33286877 eV energy without entropy = -846.39512406 energy(sigma->0) = -846.35362053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) : 0.6309908E-01 (-0.2303841E-01) number of electron 560.0000163 magnetization augmentation part 41.6882893 magnetization Broyden mixing: rms(total) = 0.14426E+00 rms(broyden)= 0.14398E+00 rms(prec ) = 0.16243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1737 2.5376 1.1075 1.1075 0.5579 0.5579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77870.98478332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.28487109 PAW double counting = 82975.61806269 -82579.25178978 entropy T*S EENTRO = 0.08524561 eigenvalues EBANDS = -5302.96967899 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26976969 eV energy without entropy = -846.35501530 energy(sigma->0) = -846.29818489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3336 total energy-change (2. order) : 0.3159930E-01 (-0.5785526E-02) number of electron 560.0000165 magnetization augmentation part 41.6857028 magnetization Broyden mixing: rms(total) = 0.13594E+00 rms(broyden)= 0.13564E+00 rms(prec ) = 0.15683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0664 2.5406 1.1143 1.1143 0.6873 0.6873 0.2548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77878.15608857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.38447247 PAW double counting = 82925.41920757 -82529.02196678 entropy T*S EENTRO = 0.10590377 eigenvalues EBANDS = -5295.91800187 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23817039 eV energy without entropy = -846.34407416 energy(sigma->0) = -846.27347165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3561 total energy-change (2. order) : 0.1118574E-01 (-0.1408670E-01) number of electron 560.0000159 magnetization augmentation part 41.6871404 magnetization Broyden mixing: rms(total) = 0.11626E+00 rms(broyden)= 0.11501E+00 rms(prec ) = 0.13396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0769 2.5407 1.5585 1.0336 1.0336 0.5563 0.5563 0.2595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77883.43491055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42486377 PAW double counting = 82811.28941576 -82414.85792165 entropy T*S EENTRO = 0.09763385 eigenvalues EBANDS = -5290.69436885 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22698465 eV energy without entropy = -846.32461850 energy(sigma->0) = -846.25952927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3921 total energy-change (2. order) :-0.1463062E-01 (-0.6417089E-02) number of electron 560.0000164 magnetization augmentation part 41.6805035 magnetization Broyden mixing: rms(total) = 0.10230E+00 rms(broyden)= 0.10140E+00 rms(prec ) = 0.12093E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0076 2.5447 1.6012 1.0209 1.0209 0.6392 0.6392 0.3577 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77900.18785623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65747713 PAW double counting = 82520.44123679 -82123.96364786 entropy T*S EENTRO = 0.10705206 eigenvalues EBANDS = -5274.24418019 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24161527 eV energy without entropy = -846.34866734 energy(sigma->0) = -846.27729930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.1026004E-01 (-0.1616495E-02) number of electron 560.0000164 magnetization augmentation part 41.6780190 magnetization Broyden mixing: rms(total) = 0.10614E+00 rms(broyden)= 0.10602E+00 rms(prec ) = 0.12474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0258 2.5432 2.1949 1.0365 1.0365 0.7309 0.5052 0.5052 0.4173 0.2624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77906.51647886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69966406 PAW double counting = 82441.19427722 -82044.69122226 entropy T*S EENTRO = 0.11346572 eigenvalues EBANDS = -5267.97936413 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23135523 eV energy without entropy = -846.34482096 energy(sigma->0) = -846.26917714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 4119 total energy-change (2. order) : 0.2198953E-01 (-0.3865720E-02) number of electron 560.0000161 magnetization augmentation part 41.6802567 magnetization Broyden mixing: rms(total) = 0.20627E-01 rms(broyden)= 0.19052E-01 rms(prec ) = 0.28657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0433 2.5593 2.4440 1.0584 1.0584 0.8370 0.8370 0.4969 0.4969 0.3871 0.2581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77921.04993151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79067202 PAW double counting = 82210.73918756 -81814.16769134 entropy T*S EENTRO = 0.11225516 eigenvalues EBANDS = -5253.58216062 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20936570 eV energy without entropy = -846.32162087 energy(sigma->0) = -846.24678409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.5387624E-02 (-0.2181548E-02) number of electron 560.0000159 magnetization augmentation part 41.6836031 magnetization Broyden mixing: rms(total) = 0.74531E-01 rms(broyden)= 0.74076E-01 rms(prec ) = 0.86147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9964 2.6518 2.5162 1.1123 1.1123 0.9601 0.6024 0.6024 0.4216 0.4216 0.2561 0.3040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77930.32258240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83633992 PAW double counting = 82141.95652409 -81745.35570648 entropy T*S EENTRO = 0.11279508 eigenvalues EBANDS = -5244.39042656 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21475333 eV energy without entropy = -846.32754841 energy(sigma->0) = -846.25235169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) : 0.2174280E-02 (-0.4507109E-03) number of electron 560.0000159 magnetization augmentation part 41.6841271 magnetization Broyden mixing: rms(total) = 0.51503E-01 rms(broyden)= 0.51469E-01 rms(prec ) = 0.61068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9958 2.7438 2.5775 1.1405 1.1405 0.9022 0.7494 0.7494 0.4447 0.4447 0.4801 0.2589 0.3178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77935.16269172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85396473 PAW double counting = 82123.34588242 -81726.73666952 entropy T*S EENTRO = 0.11434953 eigenvalues EBANDS = -5239.57571750 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21257905 eV energy without entropy = -846.32692858 energy(sigma->0) = -846.25069556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.3675020E-03 (-0.1842465E-03) number of electron 560.0000160 magnetization augmentation part 41.6832425 magnetization Broyden mixing: rms(total) = 0.24242E-01 rms(broyden)= 0.24087E-01 rms(prec ) = 0.29310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0818 3.1674 2.6163 1.6780 1.1157 1.0977 1.0977 0.6377 0.6377 0.4577 0.4577 0.5175 0.2579 0.3243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77943.58820861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89327116 PAW double counting = 82124.95586330 -81728.34145026 entropy T*S EENTRO = 0.11632867 eigenvalues EBANDS = -5231.19705383 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21294655 eV energy without entropy = -846.32927522 energy(sigma->0) = -846.25172277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3964877E-02 (-0.3250326E-03) number of electron 560.0000161 magnetization augmentation part 41.6812967 magnetization Broyden mixing: rms(total) = 0.99172E-02 rms(broyden)= 0.96038E-02 rms(prec ) = 0.12356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0945 3.2523 2.6304 2.1163 1.0291 1.0291 1.0145 0.8429 0.8429 0.4600 0.4600 0.5333 0.5333 0.2581 0.3215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77953.79639113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93606097 PAW double counting = 82153.44918779 -81756.83599814 entropy T*S EENTRO = 0.11844569 eigenvalues EBANDS = -5221.03651962 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21691143 eV energy without entropy = -846.33535711 energy(sigma->0) = -846.25639332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2247880E-02 (-0.1295218E-03) number of electron 560.0000161 magnetization augmentation part 41.6814511 magnetization Broyden mixing: rms(total) = 0.82848E-02 rms(broyden)= 0.82447E-02 rms(prec ) = 0.10336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0886 3.2315 2.6375 2.1016 1.1023 1.1023 1.0882 0.9284 0.9284 0.5770 0.5770 0.4596 0.4596 0.5553 0.2581 0.3223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77957.48200280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94186563 PAW double counting = 82172.63875493 -81776.02685232 entropy T*S EENTRO = 0.11940999 eigenvalues EBANDS = -5217.35863776 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.21915931 eV energy without entropy = -846.33856929 energy(sigma->0) = -846.25896263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1456212E-02 (-0.4921833E-04) number of electron 560.0000161 magnetization augmentation part 41.6806242 magnetization Broyden mixing: rms(total) = 0.13448E-01 rms(broyden)= 0.13416E-01 rms(prec ) = 0.15808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1361 3.9487 2.5515 2.1491 1.2628 1.2628 1.0394 1.0394 0.8246 0.8246 0.6003 0.5880 0.5880 0.4590 0.4590 0.2581 0.3221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77959.60075374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94781339 PAW double counting = 82180.58178399 -81783.97159026 entropy T*S EENTRO = 0.11991828 eigenvalues EBANDS = -5215.24609020 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22061552 eV energy without entropy = -846.34053379 energy(sigma->0) = -846.26058828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3966 total energy-change (2. order) :-0.1950161E-02 (-0.1370072E-03) number of electron 560.0000160 magnetization augmentation part 41.6813062 magnetization Broyden mixing: rms(total) = 0.21132E-01 rms(broyden)= 0.20928E-01 rms(prec ) = 0.24658E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1497 4.2589 2.5473 2.3340 1.2109 1.2109 1.0641 1.0641 1.0455 1.0455 0.6072 0.6072 0.4576 0.4576 0.5270 0.5270 0.3218 0.2581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77962.61345861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95031770 PAW double counting = 82187.78717383 -81791.17460066 entropy T*S EENTRO = 0.11849886 eigenvalues EBANDS = -5212.23879982 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22256568 eV energy without entropy = -846.34106454 energy(sigma->0) = -846.26206530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3498 total energy-change (2. order) :-0.5643818E-03 (-0.3410702E-04) number of electron 560.0000161 magnetization augmentation part 41.6810412 magnetization Broyden mixing: rms(total) = 0.64490E-02 rms(broyden)= 0.61682E-02 rms(prec ) = 0.72841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2089 5.2242 2.6020 2.3559 1.7494 1.1918 1.0677 1.0677 0.9776 0.9776 0.6709 0.6709 0.6109 0.6109 0.4579 0.4579 0.4863 0.2581 0.3217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77964.71107592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95672080 PAW double counting = 82193.19136881 -81796.57977564 entropy T*S EENTRO = 0.12002085 eigenvalues EBANDS = -5210.14869198 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22313006 eV energy without entropy = -846.34315091 energy(sigma->0) = -846.26313701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.1242786E-02 (-0.1180380E-04) number of electron 560.0000161 magnetization augmentation part 41.6807357 magnetization Broyden mixing: rms(total) = 0.44749E-02 rms(broyden)= 0.44662E-02 rms(prec ) = 0.51715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2449 5.7665 2.6703 2.5114 2.0516 0.9518 0.9518 1.0661 1.0661 1.0425 1.0425 0.7571 0.4578 0.4578 0.5992 0.5992 0.5408 0.5408 0.2581 0.3218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77966.41754668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95856328 PAW double counting = 82195.60286860 -81798.99302759 entropy T*S EENTRO = 0.11991507 eigenvalues EBANDS = -5208.44344855 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22437285 eV energy without entropy = -846.34428791 energy(sigma->0) = -846.26434453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.4325120E-03 (-0.5630010E-05) number of electron 560.0000161 magnetization augmentation part 41.6806512 magnetization Broyden mixing: rms(total) = 0.45174E-02 rms(broyden)= 0.45140E-02 rms(prec ) = 0.52639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 6.4895 2.8738 2.5300 1.9287 1.9287 1.0084 1.0084 1.0674 1.0674 0.9018 0.7949 0.7949 0.4578 0.4578 0.5916 0.5916 0.5233 0.5233 0.2581 0.3218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77966.95957771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95806883 PAW double counting = 82196.61349282 -81800.00428860 entropy T*S EENTRO = 0.11988849 eigenvalues EBANDS = -5207.90069219 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22480536 eV energy without entropy = -846.34469385 energy(sigma->0) = -846.26476819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2121 total energy-change (2. order) :-0.2520197E-03 (-0.3724038E-05) number of electron 560.0000161 magnetization augmentation part 41.6808523 magnetization Broyden mixing: rms(total) = 0.21980E-02 rms(broyden)= 0.21250E-02 rms(prec ) = 0.24675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 6.9915 3.0620 2.4347 2.4347 2.0031 0.9785 0.9785 1.0869 1.0869 0.9729 0.8530 0.8530 0.8729 0.4578 0.4578 0.5992 0.5992 0.5308 0.5308 0.2581 0.3218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77967.16941979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95604968 PAW double counting = 82196.93686801 -81800.32777268 entropy T*S EENTRO = 0.11956043 eigenvalues EBANDS = -5207.68864605 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22505738 eV energy without entropy = -846.34461781 energy(sigma->0) = -846.26491085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2157 total energy-change (2. order) :-0.1660604E-03 (-0.1801470E-05) number of electron 560.0000161 magnetization augmentation part 41.6808298 magnetization Broyden mixing: rms(total) = 0.17183E-02 rms(broyden)= 0.17161E-02 rms(prec ) = 0.19514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 7.3469 3.2803 2.5372 1.9316 1.9316 1.6044 1.0003 1.0003 1.0367 1.0367 0.9531 0.8578 0.8578 0.4578 0.4578 0.7322 0.5986 0.5986 0.2581 0.3218 0.5250 0.5250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77967.41713824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95679640 PAW double counting = 82194.52945553 -81797.92045657 entropy T*S EENTRO = 0.11958222 eigenvalues EBANDS = -5207.44176578 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22522344 eV energy without entropy = -846.34480566 energy(sigma->0) = -846.26508418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.2788079E-04 (-0.7141439E-06) number of electron 560.0000161 magnetization augmentation part 41.6807690 magnetization Broyden mixing: rms(total) = 0.49289E-03 rms(broyden)= 0.47829E-03 rms(prec ) = 0.52956E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 7.3595 3.3666 2.5341 2.2237 2.2237 1.6112 1.0096 1.0096 1.0396 1.0396 0.9188 0.8560 0.8560 0.4578 0.4578 0.7131 0.7131 0.5975 0.5975 0.2581 0.3218 0.5280 0.5280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77967.47930800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95715969 PAW double counting = 82194.98312955 -81798.37436533 entropy T*S EENTRO = 0.11963691 eigenvalues EBANDS = -5207.37980715 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22525132 eV energy without entropy = -846.34488823 energy(sigma->0) = -846.26513029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.2575536E-04 (-0.2826896E-06) number of electron 560.0000161 magnetization augmentation part 41.6807904 magnetization Broyden mixing: rms(total) = 0.46944E-03 rms(broyden)= 0.46884E-03 rms(prec ) = 0.56388E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 7.9428 4.0204 2.6310 2.3061 2.1267 1.5083 1.0035 1.0035 1.1481 1.1481 1.0190 1.0190 1.0159 0.7898 0.7898 0.4578 0.4578 0.7454 0.5975 0.5975 0.2581 0.3218 0.5276 0.5276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77967.48491090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95701265 PAW double counting = 82194.37370127 -81797.76486429 entropy T*S EENTRO = 0.11960591 eigenvalues EBANDS = -5207.37412473 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22527707 eV energy without entropy = -846.34488298 energy(sigma->0) = -846.26514571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1514258E-04 (-0.2051666E-06) number of electron 560.0000161 magnetization augmentation part 41.6808051 magnetization Broyden mixing: rms(total) = 0.26485E-03 rms(broyden)= 0.26008E-03 rms(prec ) = 0.29279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 7.9624 4.1636 2.5640 2.5640 1.9674 1.7758 1.7758 1.0161 1.0161 1.0876 1.0876 1.0506 0.8856 0.8856 0.7542 0.7542 0.4578 0.4578 0.7287 0.5973 0.5973 0.2581 0.3218 0.5279 0.5279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77967.51320429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95706790 PAW double counting = 82193.77390209 -81797.16496087 entropy T*S EENTRO = 0.11961207 eigenvalues EBANDS = -5207.34601214 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22529222 eV energy without entropy = -846.34490429 energy(sigma->0) = -846.26516291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3042624E-05 (-0.7698595E-07) number of electron 560.0000161 magnetization augmentation part 41.6808051 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45973.23113203 -Hartree energ DENC = -77967.49571958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95691345 PAW double counting = 82193.87916218 -81797.27013865 entropy T*S EENTRO = 0.11957054 eigenvalues EBANDS = -5207.36338623 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22529526 eV energy without entropy = -846.34486580 energy(sigma->0) = -846.26515211 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the 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-------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57467.88131 57280.38841-68775.22702 10.30836 328.22263 -134.07725 Hartree 67525.52053 67069.64264-56627.52894 36.92678 319.99825 -26.88395 E(xc) -2610.84133 -2609.43130 -2610.60991 0.79180 -0.16456 -0.33468 Local ************************117508.41859 -22.26105 -650.15592 116.40849 n-local -804.16018 -795.85590 -781.32796 -9.47503 -0.71391 -4.67940 augment 336.51959 331.73135 329.31817 -0.39214 0.23478 3.30549 Kinetic 10548.63399 10470.66715 10431.21723 -8.01555 3.02147 49.26200 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.2772519 -26.0606402 -42.1426406 7.8831692 0.4427436 3.0006915 in kB -12.4437962 -18.7699582 -30.3528844 5.6777867 0.3188824 2.1612229 external PRESSURE = -20.5222129 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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----------------------------------------------------------------------------------- 1.21358 1.26639 9.04507 -0.026503 0.107329 -0.004279 3.60745 1.20693 7.19747 -0.085907 -0.053588 0.010925 2.94267 0.86326 14.26098 -0.073415 -0.045295 0.023983 0.94443 3.87244 3.50819 -0.027897 -0.009105 0.080045 0.87618 3.72096 10.83849 -0.158101 0.346281 -0.796366 3.39064 3.61268 5.35788 0.012486 0.014173 0.064464 3.33612 3.37227 12.57286 0.099459 -0.012360 -0.297411 1.22142 6.14950 8.95038 -0.078535 -0.190640 0.110143 3.66488 6.08197 7.18600 -0.004179 0.009452 0.114616 3.13355 5.77777 14.39132 0.070818 0.021978 0.113681 1.07195 8.73013 3.43572 0.015922 -0.013020 0.085862 0.82611 8.53496 10.86184 0.314847 -0.112645 -0.087440 3.47007 8.49364 5.35472 0.002793 -0.054661 0.081322 3.34047 8.19024 12.62651 -0.133328 0.066028 -0.113662 6.05402 1.68671 9.06180 0.069214 -0.070145 -0.264469 8.43817 0.96283 7.22206 0.104052 0.000833 -0.026934 7.88256 1.22112 14.48040 -0.029211 -0.011350 -0.054631 5.77992 3.59475 3.48153 0.020712 0.019764 0.054346 5.81259 4.13731 10.80144 -0.150242 0.874228 -0.231156 8.21829 3.38571 5.37797 0.031815 0.010222 0.099562 8.13933 3.45051 12.56237 -0.140825 0.019789 -0.139337 6.12592 6.61369 9.02469 -0.031367 -0.091436 0.075842 8.50051 5.89070 7.14882 0.035446 0.033196 0.089663 7.91572 6.43652 15.32471 0.050191 0.038732 -0.207830 5.85112 8.47203 3.45956 0.001556 0.008333 0.070462 5.71534 9.01134 10.85393 0.426755 -0.660465 0.458250 8.31669 8.28469 5.30648 0.003718 -0.017271 0.113106 8.15600 8.34474 12.78489 -0.095792 -0.048702 -0.137391 9.38509 3.79064 15.25223 -0.012302 0.036316 -0.042796 5.23370 2.22075 15.27549 -0.011159 -0.035480 -0.028761 5.65248 4.99858 16.79002 -0.216054 0.181914 0.127719 0.66226 0.16681 2.42295 -0.008865 -0.013797 -0.029567 0.75887 0.29854 10.27441 -0.109996 -0.033185 -0.019197 2.90234 2.36454 6.28998 0.001339 0.035457 -0.016141 2.93994 1.80230 12.91581 0.049375 0.073152 0.055996 1.46938 2.63659 2.52250 0.009954 0.008768 -0.037643 1.48663 2.71351 9.72389 -0.044608 -0.145336 -0.060927 4.03951 4.78911 6.27773 0.013671 -0.107292 -0.059998 3.42874 4.26622 13.93782 0.010639 -0.041055 0.046370 4.49760 3.02877 4.31449 0.055478 -0.023330 -0.043880 4.33448 3.67200 11.26242 -0.499845 -0.702882 1.327522 2.13493 4.26225 4.55615 -0.070464 0.018813 -0.047172 1.90379 3.95871 12.03025 0.032428 0.014295 0.144465 2.56977 0.70314 8.34894 0.045742 -0.007933 -0.026670 1.46096 0.69730 14.92244 -0.042778 0.033094 -0.009961 0.10127 1.42851 7.87645 -0.037333 0.015500 -0.029424 8.73850 2.26232 15.43132 -0.023658 0.020262 0.068923 0.45962 5.08884 2.57202 0.008531 -0.004279 -0.014591 0.65559 5.15467 10.10537 -0.266124 0.143247 -0.365953 2.96912 7.25033 6.28584 -0.020169 0.084031 -0.066585 3.67330 6.70511 13.17013 0.011607 -0.028579 -0.064914 1.58035 7.44972 2.50044 0.004819 -0.010397 -0.029043 1.36834 7.60243 9.65692 -0.035072 0.127529 0.074655 4.07443 9.68731 6.28742 0.019447 -0.059863 -0.035663 3.64449 9.19733 13.86558 0.044806 0.014205 0.062537 4.60886 7.90561 4.34981 0.054051 0.009057 -0.038284 4.25067 8.49844 11.33230 0.290533 0.137947 -0.283176 2.24022 9.12930 4.50392 -0.066116 0.023606 -0.048748 1.78880 8.42618 12.17633 0.050379 -0.009433 0.045101 2.66471 5.64461 8.39878 0.041927 0.025278 -0.058884 0.24468 6.27738 7.66230 0.001622 0.051630 -0.061361 8.98239 5.26707 15.91122 -0.182440 0.037409 0.053892 5.40179 9.64412 2.45033 0.022498 -0.018261 -0.024008 5.57307 0.80063 10.34514 0.068644 -0.070612 0.284020 7.93010 1.91788 6.01076 -0.029029 0.059524 -0.023128 7.61072 1.97331 13.04503 -0.014790 0.015041 0.053579 6.30340 2.32626 2.53849 -0.011610 -0.003357 -0.026853 6.38445 3.18246 9.61212 0.068105 -0.054271 0.211494 8.53081 4.35370 6.64493 -0.016342 -0.110185 -0.089687 8.96063 4.18796 13.73106 0.027724 0.045102 0.018036 9.46665 3.22759 4.35691 0.089167 -0.017719 -0.077052 9.18737 3.20005 11.41404 1.081937 -0.350528 -1.665525 6.94432 3.96806 4.55966 -0.068045 0.018909 -0.049110 6.85490 4.26409 12.05039 -0.024528 -0.012327 0.005932 7.35881 0.96868 8.43178 -0.117057 0.029123 0.087395 6.46506 1.07706 15.31228 -0.040146 0.066960 -0.030567 4.91743 1.83061 7.91856 0.054480 0.015743 0.069859 3.79907 1.49046 15.51409 -0.000885 -0.002562 -0.027978 5.36508 4.78358 2.47861 0.011605 0.007479 -0.039244 5.69316 5.66081 10.26478 -0.215339 0.045365 -0.319532 8.01512 6.79763 5.89224 -0.022144 0.077842 -0.067364 8.07970 7.00610 13.75966 -0.009100 -0.007458 0.064099 6.34351 7.18914 2.52059 0.012037 0.006708 -0.025653 6.28342 8.11344 9.62901 -0.032445 0.137595 -0.033988 8.63301 9.22321 6.59846 -0.002444 -0.068623 -0.055885 8.56007 9.54655 13.94563 0.086786 0.028374 0.029126 9.56397 8.15141 4.28599 0.094622 -0.006571 -0.072801 9.09184 8.09275 11.38789 -0.997333 0.352495 2.180222 7.04670 8.88143 4.49138 -0.085613 0.049293 -0.072601 6.71977 8.83759 12.16513 0.017237 0.004838 0.039081 7.52852 6.07982 8.43060 -0.023380 -0.008057 -0.011073 6.43931 5.77454 15.51996 0.022540 -0.020456 0.221984 5.03364 6.65883 7.83177 -0.021624 0.021608 -0.069222 3.99537 5.85982 15.80030 0.005714 0.060828 0.017535 5.33235 3.44947 16.31114 0.117393 -0.014210 -0.004972 5.24740 2.69088 13.68342 0.007588 -0.023252 0.099565 8.16682 7.66037 16.39095 0.016251 -0.024932 0.062083 1.16981 3.60549 15.76561 0.012007 -0.011602 0.014513 1.65105 6.34843 14.73128 -0.232118 0.075756 -0.092903 6.85056 4.76700 17.95428 0.063396 0.010490 -0.025657 4.55832 5.63692 17.96131 0.374031 -0.187640 -0.463053 0.96997 1.11061 2.51920 -0.000976 -0.002234 0.004254 1.91101 2.92067 1.70578 0.006809 -0.012005 0.015707 0.89969 5.98315 2.57297 -0.001074 -0.007247 0.008952 2.01151 7.69841 1.66639 0.000569 -0.011615 0.032116 5.73694 0.83651 2.53741 0.001387 -0.011580 -0.013702 6.67964 2.59178 1.68331 0.000819 -0.005703 0.019870 5.73957 5.70577 2.54378 0.005876 -0.005468 0.005681 6.73312 7.44186 1.66745 0.007513 -0.015471 0.027331 5.95040 2.23542 13.16705 0.022341 0.052549 -0.063283 0.76902 0.14701 14.50670 0.021737 0.004035 -0.010453 7.53497 8.39692 16.33378 0.048205 0.038530 0.041931 1.44426 2.66529 15.79492 0.056603 0.011006 0.012056 1.16900 5.96960 15.48683 -0.087848 -0.003390 0.066505 7.71085 5.18230 17.79466 0.243430 -0.039121 -0.073372 5.05177 5.88170 18.75286 0.185385 -0.090350 0.456420 3.67527 6.25873 16.65102 -0.124413 -0.066714 -0.393887 ----------------------------------------------------------------------------------- total drift: 0.066303 0.046713 0.033200 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2252952590 eV energy without entropy= -846.3448658035 energy(sigma->0) = -846.26515211 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.984 0.501 2.116 4 0.627 0.982 0.504 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 0.994 0.510 2.133 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.974 0.508 2.102 14 0.626 0.994 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 0.473 2.039 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.520 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.933 0.458 2.009 25 0.629 0.983 0.501 2.112 26 0.616 0.967 0.503 2.085 27 0.617 0.981 0.519 2.116 28 0.597 0.881 0.422 1.900 29 0.624 0.960 0.478 2.061 30 0.622 0.963 0.486 2.071 31 0.597 0.885 0.428 1.911 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.988 0.006 4.228 35 1.237 2.974 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.240 38 1.232 2.996 0.005 4.234 39 1.237 3.007 0.006 4.250 40 1.235 2.990 0.006 4.230 41 1.234 2.976 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.009 0.006 4.253 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.219 46 1.230 3.006 0.005 4.241 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 1.234 2.988 0.006 4.229 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 2.987 0.007 4.235 56 1.235 2.990 0.006 4.231 57 1.233 3.004 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.232 60 1.235 2.990 0.006 4.231 61 1.233 3.002 0.005 4.240 62 1.240 2.950 0.006 4.196 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.243 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 3.002 0.005 4.240 70 1.241 2.999 0.007 4.247 71 1.230 3.005 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.233 2.995 0.005 4.233 74 1.237 2.997 0.006 4.241 75 1.231 3.006 0.005 4.242 76 1.240 2.951 0.006 4.197 77 1.231 3.005 0.005 4.241 78 1.243 2.972 0.007 4.222 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.229 2.961 0.004 4.194 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.948 0.005 4.185 87 1.229 3.008 0.004 4.242 88 1.239 2.949 0.006 4.194 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.214 91 1.231 3.009 0.005 4.245 92 1.240 2.965 0.006 4.211 93 1.230 3.008 0.005 4.243 94 1.237 2.991 0.009 4.237 95 1.227 2.995 0.004 4.227 96 1.246 2.978 0.010 4.234 97 1.245 2.952 0.011 4.208 98 1.245 2.958 0.011 4.214 99 1.243 2.967 0.011 4.221 100 1.247 2.943 0.010 4.200 101 1.249 2.939 0.011 4.199 102 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 0.154 0.006 0.000 0.161 116 0.157 0.006 0.000 0.163 117 0.141 0.006 0.000 0.147 -------------------------------------------------- tot 108.10 239.22 16.06 363.37 total amount of memory used by VASP MPI-rank0 426126. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12060. 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): 1083.699 User time (sec): 865.130 System time (sec): 218.570 Elapsed time (sec): 1084.209 Maximum memory used (kb): 951996. Average memory used (kb): N/A Minor page faults: 338958 Major page faults: 0 Voluntary context switches: 25350