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 01:50:15 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 0.088 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 0.343 0.346 0.537- 39 1.64 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 1.63 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 0.813 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 0.857 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 1.66 92 1.69 100 1.69 101 1.72 94 2.12 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 1.64 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.67 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 0.406 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 0.919 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 0.389 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 1.69 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.410 0.602 0.674- 117 0.99 10 1.65 31 2.12 95 0.547 0.354 0.696- 30 1.61 31 1.66 96 0.538 0.276 0.584- 110 0.98 30 1.66 97 0.839 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 1.63 100 0.704 0.490 0.767- 115 0.97 31 1.69 101 0.467 0.577 0.767- 116 0.97 31 1.72 102 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 0.610 0.230 0.562- 96 0.98 111 0.079 0.015 0.619- 45 0.98 112 0.774 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 0.793 0.532 0.759- 100 0.97 116 0.520 0.603 0.800- 101 0.97 117 0.376 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 0.301868860 0.088458950 0.608623550 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342678670 0.346019330 0.536547230 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.321556260 0.592983870 0.614303660 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342893660 0.840555270 0.538849720 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.808858340 0.125451750 0.618118270 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.835262540 0.354252210 0.536177910 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.812572570 0.660967890 0.654139840 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837029170 0.856591640 0.545664120 0.963146260 0.389166110 0.651001620 0.536877480 0.227814270 0.651988310 0.580230760 0.513147940 0.716916220 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.301780980 0.184876840 0.551195060 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.351583580 0.437537230 0.595041880 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195367140 0.406161190 0.513564000 0.263719420 0.072158670 0.356370560 0.149750940 0.071506310 0.636860620 0.010392970 0.146599630 0.336202620 0.896545400 0.232406780 0.658763720 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.376887530 0.687979460 0.562018730 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.373905200 0.943618780 0.591931390 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183539440 0.864770680 0.519762570 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.921783770 0.540609610 0.679214820 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.780822000 0.202818800 0.556930770 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919481530 0.429990070 0.586102210 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703478460 0.437637850 0.514356090 0.755190000 0.099409530 0.359906590 0.663344100 0.110672680 0.653661860 0.504645980 0.187864810 0.338000330 0.389396320 0.153222110 0.662171290 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.829221320 0.719119140 0.587267330 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.878392930 0.979780450 0.595321070 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689532650 0.906898730 0.519247700 0.772605710 0.623934630 0.359856240 0.660702070 0.593214990 0.662485430 0.516571310 0.683355240 0.334295690 0.410108030 0.601551760 0.674194260 0.547340880 0.353996930 0.696219970 0.538142710 0.276399480 0.584022750 0.838610930 0.786420800 0.699714750 0.120093020 0.370307720 0.672975680 0.169456650 0.651788570 0.628875740 0.703983490 0.490438510 0.766503690 0.467400920 0.576798580 0.766601540 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 0.610483150 0.229683670 0.562069900 0.078571190 0.015056750 0.619238320 0.773933200 0.862179030 0.697425620 0.148396960 0.273867490 0.674200750 0.120423270 0.612522050 0.661189240 0.792784480 0.531810830 0.758690980 0.519565820 0.603331450 0.800295160 0.376402280 0.641552720 0.710506160 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 0.30186886 0.08845895 0.60862355 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34267867 0.34601933 0.53654723 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32155626 0.59298387 0.61430366 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34289366 0.84055527 0.53884972 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.80885834 0.12545175 0.61811827 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83526254 0.35425221 0.53617791 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81257257 0.66096789 0.65413984 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83702917 0.85659164 0.54566412 0.96314626 0.38916611 0.65100162 0.53687748 0.22781427 0.65198831 0.58023076 0.51314794 0.71691622 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30178098 0.18487684 0.55119506 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35158358 0.43753723 0.59504188 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19536714 0.40616119 0.51356400 0.26371942 0.07215867 0.35637056 0.14975094 0.07150631 0.63686062 0.01039297 0.14659963 0.33620262 0.89654540 0.23240678 0.65876372 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37688753 0.68797946 0.56201873 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37390520 0.94361878 0.59193139 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18353944 0.86477068 0.51976257 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92178377 0.54060961 0.67921482 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78082200 0.20281880 0.55693077 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91948153 0.42999007 0.58610221 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70347846 0.43763785 0.51435609 0.75519000 0.09940953 0.35990659 0.66334410 0.11067268 0.65366186 0.50464598 0.18786481 0.33800033 0.38939632 0.15322211 0.66217129 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82922132 0.71911914 0.58726733 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.87839293 0.97978045 0.59532107 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68953265 0.90689873 0.51924770 0.77260571 0.62393463 0.35985624 0.66070207 0.59321499 0.66248543 0.51657131 0.68335524 0.33429569 0.41010803 0.60155176 0.67419426 0.54734088 0.35399693 0.69621997 0.53814271 0.27639948 0.58402275 0.83861093 0.78642080 0.69971475 0.12009302 0.37030772 0.67297568 0.16945665 0.65178857 0.62887574 0.70398349 0.49043851 0.76650369 0.46740092 0.57679858 0.76660154 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 0.61048315 0.22968367 0.56206990 0.07857119 0.01505675 0.61923832 0.77393320 0.86217903 0.69742562 0.14839696 0.27386749 0.67420075 0.12042327 0.61252205 0.66118924 0.79278448 0.53181083 0.75869098 0.51956582 0.60333145 0.80029516 0.37640228 0.64155272 0.71050616 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.94150677 0.86197232 14.25863777 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33917062 3.37172308 12.57005681 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.13334710 5.77822458 14.39170957 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.34126555 8.19063953 12.62399881 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.88177450 1.22244200 14.48107703 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13906547 3.45194689 12.56140450 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.91796715 6.44068263 15.32497885 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15628008 8.34690305 12.78364439 9.38520536 3.79215911 15.25145763 5.23150597 2.21989515 15.27457349 5.65395420 5.00027773 16.79568379 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.94065044 1.80149909 12.91322148 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.42594291 4.26350278 13.94045075 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90371993 3.95776461 12.03161305 2.56976642 0.70313717 8.34893544 1.45922108 0.69678037 14.92016681 0.10127243 1.42851371 7.87644740 8.73622527 2.26464603 15.43330563 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.67251270 6.70389201 13.16679496 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64345192 9.19492335 13.86757919 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78846704 8.42660223 12.17683117 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.98215603 5.26787303 15.91242745 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.60857943 1.97633129 13.04759586 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.95972226 4.18996084 13.73101502 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85491923 4.26448325 12.05016988 7.35881302 0.96867827 8.43177642 6.46383718 1.07843001 15.31378088 4.91743192 1.83061483 7.91856357 3.79440235 1.49304527 15.51313709 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.08019789 7.00732702 13.75831108 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.55934180 9.54729423 13.94699153 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.71902679 8.83711143 12.16476896 7.52851727 6.07981869 8.43059684 6.43809239 5.78047669 15.52049666 5.03363615 6.65883213 7.83177245 3.99622388 5.86171285 15.79480738 5.33346468 3.44945936 16.31081867 5.24383477 2.69332498 13.68229810 8.17169326 7.66313593 16.39269325 1.17022482 3.60839692 15.76625888 1.65123982 6.35123640 14.73309960 6.85984040 4.77898978 17.95740317 4.55450413 5.62050994 17.95969557 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 5.94874317 2.23811118 13.16799375 0.76562282 0.14671779 14.50731720 7.54145276 8.40134837 16.33906425 1.44602747 2.66865246 15.79495943 1.17344288 5.96861086 15.49012993 7.72514566 5.18213491 17.77436950 5.06281561 5.87905471 18.74905891 3.66778427 6.25149500 16.64551095 -------------------------------------------------------------------------------------------------------- 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) : 0.4238690E+04 (-0.2386195E+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 = 45969.74087593 -Hartree energ DENC = -76078.95365486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16334042 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00074758 eigenvalues EBANDS = -1925.32015201 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.68957831 eV energy without entropy = 4238.69032589 energy(sigma->0) = 4238.68982750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4667051E+04 (-0.4570023E+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 = 45969.74087593 -Hartree energ DENC = -76078.95365486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16334042 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02385963 eigenvalues EBANDS = -6592.39578828 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.36145076 eV energy without entropy = -428.38531039 energy(sigma->0) = -428.36940397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139935E+03 (-0.5117472E+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 = 45969.74087593 -Hartree energ DENC = -76078.95365486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16334042 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.06132908 eigenvalues EBANDS = -7106.42678304 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.35497607 eV energy without entropy = -942.41630515 energy(sigma->0) = -942.37541909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1226792E+02 (-0.1222159E+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 = 45969.74087593 -Hartree energ DENC = -76078.95365486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16334042 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.06253320 eigenvalues EBANDS = -7118.69591072 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.62289963 eV energy without entropy = -954.68543283 energy(sigma->0) = -954.64374403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4026634E+00 (-0.4021398E+00) number of electron 560.0000204 magnetization augmentation part 51.8838398 magnetization Broyden mixing: rms(total) = 0.81077E+01 rms(broyden)= 0.81021E+01 rms(prec ) = 0.84197E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -76078.95365486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.16334042 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.06069399 eigenvalues EBANDS = -7119.09673496 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.02556308 eV energy without entropy = -955.08625707 energy(sigma->0) = -955.04579441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079010E+03 (-0.4697779E+02) number of electron 560.0000178 magnetization augmentation part 42.2468154 magnetization Broyden mixing: rms(total) = 0.37502E+01 rms(broyden)= 0.37479E+01 rms(prec ) = 0.37832E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1333 1.1333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77393.62401934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.91316848 PAW double counting = 45816.96254531 -45420.28894440 entropy T*S EENTRO = 0.12342054 eigenvalues EBANDS = -5756.66878703 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12456953 eV energy without entropy = -847.24799006 energy(sigma->0) = -847.16570971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4400661E+00 (-0.1449600E+01) number of electron 560.0000173 magnetization augmentation part 41.5648420 magnetization Broyden mixing: rms(total) = 0.14603E+01 rms(broyden)= 0.14601E+01 rms(prec ) = 0.14896E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 1.2766 1.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77611.11806705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.99351497 PAW double counting = 65324.56439328 -64927.56194111 entropy T*S EENTRO = 0.07082975 eigenvalues EBANDS = -5550.09128021 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.68450345 eV energy without entropy = -846.75533320 energy(sigma->0) = -846.70811336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3399 total energy-change (2. order) : 0.3147398E+00 (-0.8861361E-01) number of electron 560.0000177 magnetization augmentation part 41.7654515 magnetization Broyden mixing: rms(total) = 0.61691E+00 rms(broyden)= 0.61674E+00 rms(prec ) = 0.63680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4815 1.0625 1.0625 2.3194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77719.05582737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.96261808 PAW double counting = 75288.47176240 -74891.51086257 entropy T*S EENTRO = 0.07836287 eigenvalues EBANDS = -5445.77386399 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.36976365 eV energy without entropy = -846.44812652 energy(sigma->0) = -846.39588461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3651 total energy-change (2. order) : 0.8696587E-01 (-0.7057865E-01) number of electron 560.0000176 magnetization augmentation part 41.7277694 magnetization Broyden mixing: rms(total) = 0.12818E+00 rms(broyden)= 0.12805E+00 rms(prec ) = 0.14135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 2.5201 1.1151 1.1151 0.7788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77833.74243371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.98636133 PAW double counting = 82225.52575168 -81829.03760412 entropy T*S EENTRO = 0.02667687 eigenvalues EBANDS = -5335.49959675 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28279778 eV energy without entropy = -846.30947465 energy(sigma->0) = -846.29169007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.9834313E-02 (-0.1590319E-01) number of electron 560.0000175 magnetization augmentation part 41.6824795 magnetization Broyden mixing: rms(total) = 0.11043E+00 rms(broyden)= 0.11036E+00 rms(prec ) = 0.12129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3134 2.5440 1.1427 1.1427 0.8689 0.8689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77868.67977470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.23967119 PAW double counting = 83015.79862776 -82619.38411016 entropy T*S EENTRO = 0.03907764 eigenvalues EBANDS = -5301.74450212 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27296347 eV energy without entropy = -846.31204111 energy(sigma->0) = -846.28598935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) : 0.3080007E-01 (-0.7382938E-02) number of electron 560.0000174 magnetization augmentation part 41.6784593 magnetization Broyden mixing: rms(total) = 0.10284E+00 rms(broyden)= 0.10229E+00 rms(prec ) = 0.11826E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1809 2.5425 1.3329 1.0663 0.9128 0.9128 0.3183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77883.76031304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.42082650 PAW double counting = 82758.53155368 -82362.05045840 entropy T*S EENTRO = 0.09685372 eigenvalues EBANDS = -5286.93867277 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24216340 eV energy without entropy = -846.33901712 energy(sigma->0) = -846.27444797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3345 total energy-change (2. order) : 0.1143163E-01 (-0.1969063E-02) number of electron 560.0000176 magnetization augmentation part 41.6747811 magnetization Broyden mixing: rms(total) = 0.52217E-01 rms(broyden)= 0.51793E-01 rms(prec ) = 0.61862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1445 2.5529 1.6097 0.8707 0.8707 1.0120 0.8202 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77888.19063104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50016551 PAW double counting = 82606.19774027 -82209.68923124 entropy T*S EENTRO = 0.09754866 eigenvalues EBANDS = -5282.60437084 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23073176 eV energy without entropy = -846.32828043 energy(sigma->0) = -846.26324798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3435 total energy-change (2. order) : 0.1452145E-02 (-0.1770760E-02) number of electron 560.0000174 magnetization augmentation part 41.6736475 magnetization Broyden mixing: rms(total) = 0.41973E-01 rms(broyden)= 0.41773E-01 rms(prec ) = 0.53271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0946 2.5616 1.6516 0.9957 0.9957 1.0259 0.8031 0.4333 0.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77899.31851159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60201394 PAW double counting = 82420.68920741 -82024.14083368 entropy T*S EENTRO = 0.10093096 eigenvalues EBANDS = -5271.62013357 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22927962 eV energy without entropy = -846.33021058 energy(sigma->0) = -846.26292327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) : 0.1989151E-02 (-0.1162973E-02) number of electron 560.0000176 magnetization augmentation part 41.6742503 magnetization Broyden mixing: rms(total) = 0.48007E-01 rms(broyden)= 0.47679E-01 rms(prec ) = 0.57810E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1156 2.5471 2.2853 0.9135 0.9135 1.0282 1.0282 0.7339 0.2952 0.2952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77905.87137503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64110832 PAW double counting = 82349.78327129 -81953.21456747 entropy T*S EENTRO = 0.10712547 eigenvalues EBANDS = -5265.13089997 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22729047 eV energy without entropy = -846.33441593 energy(sigma->0) = -846.26299896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3651 total energy-change (2. order) :-0.2737182E-02 (-0.4412878E-02) number of electron 560.0000172 magnetization augmentation part 41.6725917 magnetization Broyden mixing: rms(total) = 0.97329E-01 rms(broyden)= 0.96605E-01 rms(prec ) = 0.11510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1223 2.5990 2.5990 1.1311 1.1311 0.9558 0.9112 0.9112 0.4912 0.2468 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77918.12319778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74139647 PAW double counting = 82144.22277234 -81747.61505378 entropy T*S EENTRO = 0.10614466 eigenvalues EBANDS = -5253.02013648 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23002765 eV energy without entropy = -846.33617231 energy(sigma->0) = -846.26540920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3480 total energy-change (2. order) : 0.6781040E-02 (-0.4662601E-03) number of electron 560.0000176 magnetization augmentation part 41.6747460 magnetization Broyden mixing: rms(total) = 0.48055E-01 rms(broyden)= 0.46692E-01 rms(prec ) = 0.54613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0752 2.6969 2.6072 0.9630 0.9630 1.1215 1.1215 0.9018 0.5531 0.4332 0.2580 0.2078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77930.37002158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77450350 PAW double counting = 82070.04541707 -81673.40925618 entropy T*S EENTRO = 0.11712412 eigenvalues EBANDS = -5240.83906045 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22324661 eV energy without entropy = -846.34037073 energy(sigma->0) = -846.26228798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.1372777E-02 (-0.7452440E-03) number of electron 560.0000175 magnetization augmentation part 41.6742316 magnetization Broyden mixing: rms(total) = 0.13505E-01 rms(broyden)= 0.13355E-01 rms(prec ) = 0.18517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0664 2.8760 2.5468 1.0043 1.0043 1.1872 1.1872 0.9270 0.5744 0.5744 0.4427 0.2534 0.2190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77934.33047058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79508260 PAW double counting = 82066.63392363 -81669.99556490 entropy T*S EENTRO = 0.11486353 eigenvalues EBANDS = -5236.90050059 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22461939 eV energy without entropy = -846.33948291 energy(sigma->0) = -846.26290723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.1537451E-02 (-0.1416197E-03) number of electron 560.0000175 magnetization augmentation part 41.6750294 magnetization Broyden mixing: rms(total) = 0.83736E-02 rms(broyden)= 0.83544E-02 rms(prec ) = 0.12899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1532 3.2317 2.5751 2.0099 1.0165 1.0165 1.0293 1.0293 1.0161 0.5918 0.5918 0.4128 0.2555 0.2158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77940.98089205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81351846 PAW double counting = 82088.37541197 -81691.73268795 entropy T*S EENTRO = 0.11640305 eigenvalues EBANDS = -5230.27595723 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22615684 eV energy without entropy = -846.34255989 energy(sigma->0) = -846.26495785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.4232005E-02 (-0.2119504E-03) number of electron 560.0000174 magnetization augmentation part 41.6749735 magnetization Broyden mixing: rms(total) = 0.27725E-01 rms(broyden)= 0.27613E-01 rms(prec ) = 0.32236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1990 3.7806 2.6116 2.3588 1.0266 1.0266 1.0568 1.0568 0.9430 0.7262 0.7262 0.5977 0.4036 0.2561 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77951.84974052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.84243527 PAW double counting = 82134.64427351 -81738.00364136 entropy T*S EENTRO = 0.11803242 eigenvalues EBANDS = -5219.43979508 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23038884 eV energy without entropy = -846.34842126 energy(sigma->0) = -846.26973298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1720868E-02 (-0.1718378E-03) number of electron 560.0000174 magnetization augmentation part 41.6742184 magnetization Broyden mixing: rms(total) = 0.82384E-02 rms(broyden)= 0.80585E-02 rms(prec ) = 0.93641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1891 4.0021 2.6682 2.3759 1.0438 1.0438 1.0996 1.0996 0.9885 0.8057 0.8057 0.5176 0.5176 0.3964 0.2562 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77957.00327717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85549492 PAW double counting = 82149.54508333 -81752.90791194 entropy T*S EENTRO = 0.12056028 eigenvalues EBANDS = -5214.30010604 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23210971 eV energy without entropy = -846.35266998 energy(sigma->0) = -846.27229647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1192507E-02 (-0.6329601E-04) number of electron 560.0000175 magnetization augmentation part 41.6741802 magnetization Broyden mixing: rms(total) = 0.82658E-02 rms(broyden)= 0.81638E-02 rms(prec ) = 0.99083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1897 4.3761 2.6202 2.4300 1.0364 1.0364 1.1305 1.1305 0.9743 0.6550 0.6550 0.7545 0.7545 0.6062 0.4045 0.2561 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77958.23009450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85715824 PAW double counting = 82150.21370796 -81753.57810612 entropy T*S EENTRO = 0.12096795 eigenvalues EBANDS = -5213.07498267 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23330222 eV energy without entropy = -846.35427017 energy(sigma->0) = -846.27362487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.7742506E-03 (-0.1332807E-04) number of electron 560.0000175 magnetization augmentation part 41.6737058 magnetization Broyden mixing: rms(total) = 0.64586E-02 rms(broyden)= 0.64543E-02 rms(prec ) = 0.79820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2719 4.9291 2.5955 2.5955 1.4601 1.4601 0.9888 0.9888 1.1067 1.0535 0.8345 0.8345 0.6494 0.6494 0.6009 0.4036 0.2561 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77959.84204093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86307786 PAW double counting = 82155.39986319 -81758.76448937 entropy T*S EENTRO = 0.12096643 eigenvalues EBANDS = -5211.46950057 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23407647 eV energy without entropy = -846.35504290 energy(sigma->0) = -846.27439861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3588 total energy-change (2. order) :-0.1095274E-02 (-0.2635607E-04) number of electron 560.0000175 magnetization augmentation part 41.6741473 magnetization Broyden mixing: rms(total) = 0.44380E-02 rms(broyden)= 0.44215E-02 rms(prec ) = 0.51689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3116 5.6923 2.6758 2.6758 1.5189 1.5189 0.9846 0.9846 1.1218 1.1218 0.8430 0.8430 0.7209 0.7209 0.6557 0.6557 0.4035 0.2561 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77961.15434581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85951612 PAW double counting = 82159.86703856 -81763.23057019 entropy T*S EENTRO = 0.12036126 eigenvalues EBANDS = -5210.15521859 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23517174 eV energy without entropy = -846.35553301 energy(sigma->0) = -846.27529216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.5388157E-03 (-0.1081405E-04) number of electron 560.0000174 magnetization augmentation part 41.6738001 magnetization Broyden mixing: rms(total) = 0.21658E-02 rms(broyden)= 0.21206E-02 rms(prec ) = 0.23974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 5.9918 2.7197 2.4282 2.4282 1.0753 1.0753 1.0275 1.0275 1.0508 1.0508 0.7843 0.7843 0.8355 0.6790 0.6529 0.6529 0.4035 0.2561 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77962.17344950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86322241 PAW double counting = 82161.04118488 -81764.40551655 entropy T*S EENTRO = 0.12024962 eigenvalues EBANDS = -5209.13944834 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23571056 eV energy without entropy = -846.35596018 energy(sigma->0) = -846.27579376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2364 total energy-change (2. order) :-0.2061781E-03 (-0.3373498E-05) number of electron 560.0000174 magnetization augmentation part 41.6737208 magnetization Broyden mixing: rms(total) = 0.10775E-02 rms(broyden)= 0.10743E-02 rms(prec ) = 0.13464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 6.4969 2.8419 2.4733 2.0659 1.3156 1.3156 1.0651 1.0651 0.9927 0.9927 1.0219 1.0219 0.7618 0.7618 0.6407 0.6407 0.6375 0.4035 0.2561 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77962.44682232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86361800 PAW double counting = 82155.89636479 -81759.26038857 entropy T*S EENTRO = 0.12038980 eigenvalues EBANDS = -5208.86712535 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23591674 eV energy without entropy = -846.35630653 energy(sigma->0) = -846.27604667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1909050E-03 (-0.1255711E-05) number of electron 560.0000174 magnetization augmentation part 41.6738332 magnetization Broyden mixing: rms(total) = 0.10356E-02 rms(broyden)= 0.10268E-02 rms(prec ) = 0.12107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3914 6.8965 2.7853 2.4179 2.4179 2.3147 1.0521 1.0521 1.0144 1.0144 1.0808 1.0808 0.7961 0.7961 0.7966 0.7966 0.7171 0.6578 0.6578 0.4035 0.2561 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77962.78739084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86304903 PAW double counting = 82156.50878753 -81759.87273627 entropy T*S EENTRO = 0.12037820 eigenvalues EBANDS = -5208.52624221 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23610764 eV energy without entropy = -846.35648584 energy(sigma->0) = -846.27623371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1085278E-03 (-0.1247269E-05) number of electron 560.0000174 magnetization augmentation part 41.6738869 magnetization Broyden mixing: rms(total) = 0.13322E-02 rms(broyden)= 0.13227E-02 rms(prec ) = 0.15436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 7.2167 3.1799 2.3778 2.3778 2.3610 1.1350 1.1350 1.0522 1.0522 1.0528 1.0528 0.8280 0.8280 0.8328 0.8328 0.6455 0.6455 0.7152 0.6589 0.4035 0.2561 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77963.02425918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86330484 PAW double counting = 82155.07083453 -81758.43460521 entropy T*S EENTRO = 0.12055473 eigenvalues EBANDS = -5208.29009279 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23621617 eV energy without entropy = -846.35677089 energy(sigma->0) = -846.27640108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.3751347E-04 (-0.6866188E-06) number of electron 560.0000174 magnetization augmentation part 41.6738694 magnetization Broyden mixing: rms(total) = 0.46608E-03 rms(broyden)= 0.45093E-03 rms(prec ) = 0.55503E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4369 7.5607 2.9118 2.9118 2.7533 2.4117 1.1809 1.1809 1.1223 1.1223 1.0245 1.0245 0.9746 0.9746 0.8541 0.8541 0.7062 0.7062 0.6348 0.6348 0.6291 0.4035 0.2561 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77963.01894830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86337512 PAW double counting = 82155.64912615 -81759.01300917 entropy T*S EENTRO = 0.12037210 eigenvalues EBANDS = -5208.29521651 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23625368 eV energy without entropy = -846.35662578 energy(sigma->0) = -846.27637771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1788821E-04 (-0.8952721E-06) number of electron 560.0000174 magnetization augmentation part 41.6738593 magnetization Broyden mixing: rms(total) = 0.59464E-03 rms(broyden)= 0.59379E-03 rms(prec ) = 0.67770E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4354 7.7450 3.7845 2.5535 2.5535 2.5243 1.1168 1.1168 1.1330 1.1330 0.9171 0.9171 1.0127 1.0127 1.0158 1.0158 0.7498 0.7498 0.2154 0.2561 0.4035 0.6423 0.6423 0.6472 0.5908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77963.07854902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86399304 PAW double counting = 82155.76799445 -81759.13180014 entropy T*S EENTRO = 0.12034536 eigenvalues EBANDS = -5208.23630217 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23627157 eV energy without entropy = -846.35661693 energy(sigma->0) = -846.27638669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.6643037E-05 (-0.1535694E-06) number of electron 560.0000174 magnetization augmentation part 41.6738593 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45969.74087593 -Hartree energ DENC = -77963.06057275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86392709 PAW double counting = 82155.90749151 -81759.27142311 entropy T*S EENTRO = 0.12032606 eigenvalues EBANDS = -5208.25407393 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23627821 eV energy without entropy = -846.35660428 energy(sigma->0) = -846.27638690 -------------------------------------------------------------------------------------------------------- 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 -90.0884 2 -90.1087 3 -90.1666 4 -89.8876 5 -89.9158 6 -90.0868 7 -90.3263 8 -90.0130 9 -90.0518 10 -90.0310 11 -89.8880 12 -90.2639 13 -90.0855 14 -90.1930 15 -90.2431 16 -90.0621 17 -91.0765 18 -89.8908 19 -90.2129 20 -90.0482 21 -90.3123 22 -90.0217 23 -89.9716 24 -90.5712 25 -89.8923 26 -90.3950 27 -90.0598 28 -91.1623 29 -90.7155 30 -90.5457 31 -90.4443 32 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-795.99221 -780.99418 -9.51796 -0.71463 -4.76826 augment 336.43889 331.72364 329.27041 -0.38880 0.25496 3.36634 Kinetic 10547.56984 10470.75927 10430.69872 -8.06664 3.28991 50.06148 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.6267790 -26.6367207 -42.4420745 7.5604763 0.3460646 2.6673723 in kB -12.6955402 -19.1848753 -30.5685492 5.4453698 0.2492501 1.9211526 external PRESSURE = -20.8163216 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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0.134E+01 -.224E-02 -.116E-02 0.232E-03 -.243E+02 -.403E+02 -.189E+03 0.284E+02 0.423E+02 0.196E+03 -.421E+01 -.223E+01 -.678E+01 0.428E-03 -.802E-03 -.121E-02 0.528E+02 -.642E+02 -.197E+03 -.553E+02 0.671E+02 0.203E+03 0.237E+01 -.296E+01 -.675E+01 0.488E-03 -.525E-03 0.191E-03 ----------------------------------------------------------------------------------------------- -.107E+03 -.766E+02 0.596E+02 0.455E-12 -.114E-12 0.853E-13 0.107E+03 0.766E+02 -.598E+02 0.483E-02 -.688E-02 0.182E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.21358 1.26639 9.04507 -0.027452 0.107084 -0.003166 3.60745 1.20693 7.19747 -0.087558 -0.054125 0.006175 2.94151 0.86197 14.25864 -0.095978 -0.022584 0.056577 0.94443 3.87244 3.50819 -0.028523 -0.009643 0.077396 0.87618 3.72096 10.83849 -0.127354 0.347882 -0.767067 3.39064 3.61268 5.35788 0.012029 0.015049 0.059092 3.33917 3.37172 12.57006 0.014810 0.021309 -0.109646 1.22142 6.14950 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2.51920 -0.001008 -0.001815 0.003905 1.91101 2.92067 1.70578 0.006782 -0.011961 0.015071 0.89969 5.98315 2.57297 -0.000967 -0.006671 0.008595 2.01151 7.69841 1.66639 0.000419 -0.011664 0.031613 5.73694 0.83651 2.53741 0.001314 -0.011650 -0.014096 6.67964 2.59178 1.68331 0.000681 -0.005714 0.019482 5.73957 5.70577 2.54378 0.005793 -0.005563 0.005257 6.73312 7.44186 1.66745 0.007370 -0.015573 0.026911 5.94874 2.23811 13.16799 0.018942 0.056890 -0.066893 0.76562 0.14672 14.50732 0.024296 -0.002767 -0.017661 7.54145 8.40135 16.33906 0.047292 0.030040 0.037589 1.44603 2.66865 15.79496 0.062207 0.010611 0.012207 1.17344 5.96861 15.49013 -0.084081 0.011035 0.047052 7.72515 5.18213 17.77437 0.106119 -0.114234 -0.042213 5.06282 5.87905 18.74906 -0.075880 -0.199253 0.110982 3.66778 6.25150 16.64551 -0.116183 -0.053758 -0.388473 ----------------------------------------------------------------------------------- total drift: 0.070379 0.037212 0.033093 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2362782129 eV energy without entropy= -846.3566042767 energy(sigma->0) = -846.27638690 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.500 2.114 4 0.627 0.982 0.504 2.113 5 0.624 0.999 0.532 2.155 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.472 2.003 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 2.134 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.117 13 0.619 0.974 0.508 2.102 14 0.626 0.994 0.523 2.143 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.947 0.473 2.038 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 2.227 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.618 0.932 0.456 2.005 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 0.959 0.477 2.060 30 0.622 0.962 0.484 2.068 31 0.597 0.884 0.426 1.908 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 3.005 0.006 4.248 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.008 0.006 4.251 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 2.962 0.006 4.204 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 2.993 0.006 4.236 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.990 0.006 4.231 57 1.233 3.005 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.231 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 1.242 2.989 0.007 4.239 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 2.998 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 2.998 0.006 4.241 75 1.231 3.006 0.005 4.242 76 1.240 2.950 0.006 4.197 77 1.231 3.005 0.005 4.241 78 1.243 2.971 0.007 4.221 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 2.947 0.005 4.185 87 1.229 3.008 0.004 4.242 88 1.239 2.950 0.006 4.194 89 1.233 2.993 0.005 4.232 90 1.229 2.981 0.004 4.215 91 1.231 3.009 0.005 4.245 92 1.240 2.962 0.006 4.208 93 1.230 3.008 0.005 4.243 94 1.238 2.992 0.009 4.238 95 1.227 2.994 0.004 4.225 96 1.246 2.977 0.010 4.234 97 1.244 2.952 0.011 4.208 98 1.245 2.958 0.011 4.214 99 1.243 2.966 0.011 4.220 100 1.247 2.939 0.010 4.197 101 1.250 2.935 0.011 4.196 102 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 0.153 0.006 0.000 0.160 116 0.154 0.006 0.000 0.160 117 0.141 0.006 0.000 0.148 -------------------------------------------------- tot 108.10 239.20 16.05 363.34 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): 1089.891 User time (sec): 872.889 System time (sec): 217.002 Elapsed time (sec): 1090.364 Maximum memory used (kb): 949840. Average memory used (kb): N/A Minor page faults: 326774 Major page faults: 0 Voluntary context switches: 24918