vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 21:52:40 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 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 1.60 37 1.62 49 1.63 72 1.63 6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.348 0.537- 39 1.64 43 1.64 35 1.65 41 1.67 8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.322 0.595 0.616- 39 1.63 99 1.64 51 1.65 94 1.69 11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.085 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.342 0.840 0.539- 51 1.61 57 1.62 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 0.813 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.835 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.818 0.657 0.652- 97 1.63 92 1.64 82 1.65 62 1.68 25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.544 0.215 0.651- 95 1.60 78 1.61 96 1.64 76 1.67 31 0.588 0.503 0.709- 92 1.64 95 1.67 100 1.72 32 0.068 0.017 0.103- 102 1.00 11 1.61 33 0.078 0.031 0.439- 12 1.62 1 1.63 34 0.298 0.243 0.268- 2 1.63 6 1.63 35 0.304 0.187 0.553- 3 1.64 7 1.65 36 0.151 0.271 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.356 0.439 0.595- 10 1.63 7 1.64 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 1.60 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.073 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.230 0.658- 17 1.65 29 1.68 48 0.047 0.522 0.110- 104 1.00 4 1.61 49 0.067 0.529 0.431- 5 1.63 8 1.63 50 0.305 0.744 0.268- 9 1.63 13 1.63 51 0.376 0.688 0.562- 14 1.61 10 1.65 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 1.62 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.183 0.866 0.520- 12 1.63 14 1.63 60 0.273 0.579 0.358- 8 1.63 9 1.63 61 0.025 0.644 0.327- 23 1.62 8 1.62 62 0.927 0.541 0.678- 29 1.67 24 1.68 63 0.554 0.990 0.105- 106 1.00 25 1.61 64 0.572 0.082 0.442- 26 1.62 15 1.63 65 0.814 0.197 0.257- 16 1.62 20 1.62 66 0.783 0.200 0.556- 21 1.64 17 1.64 67 0.647 0.239 0.108- 107 0.97 18 1.67 68 0.655 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.919 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.943 0.328 0.487- 21 1.57 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.436 0.515- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.651- 17 1.65 30 1.67 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.394 0.150 0.663- 30 1.61 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 0.831 0.718 0.586- 28 1.65 24 1.65 83 0.651 0.738 0.108- 109 0.97 25 1.66 84 0.645 0.833 0.411- 26 1.62 22 1.62 85 0.886 0.947 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.594- 17 1.66 28 1.71 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.68 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.671 0.575 0.656- 24 1.64 31 1.64 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.401 0.614 0.680- 10 1.69 95 0.566 0.336 0.696- 30 1.60 31 1.67 96 0.543 0.271 0.585- 110 0.98 30 1.64 97 0.830 0.780 0.699- 112 0.97 24 1.63 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.164 0.647 0.625- 114 0.98 10 1.64 100 0.702 0.471 0.763- 115 1.00 31 1.72 101 0.453 0.627 0.774- 116 1.19 102 0.100 0.114 0.108- 32 1.00 103 0.196 0.300 0.073- 36 0.97 104 0.092 0.614 0.110- 48 1.00 105 0.206 0.790 0.071- 52 0.97 106 0.589 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.589 0.586 0.109- 79 1.00 109 0.691 0.764 0.071- 83 0.97 110 0.614 0.229 0.561- 96 0.98 111 0.082 0.016 0.619- 45 0.98 112 0.768 0.858 0.695- 97 0.97 113 0.148 0.269 0.674- 98 0.98 114 0.116 0.614 0.659- 99 0.98 115 0.793 0.519 0.770- 100 1.00 116 0.521 0.587 0.813- 101 1.19 117 0.363 0.685 0.722- 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 0.303715800 0.088742600 0.609100640 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342450070 0.348207500 0.536791790 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.322343350 0.595043290 0.616128910 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342392190 0.840113670 0.538960280 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.813338580 0.121421450 0.616606230 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.835005490 0.353184310 0.536032440 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.817565410 0.657349210 0.651635900 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837915730 0.855862450 0.544856260 0.965123800 0.387471320 0.650645380 0.543817010 0.214737840 0.650743340 0.587929170 0.502790270 0.708568560 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.303679260 0.187414430 0.552504840 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.356294190 0.439275440 0.595181620 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.194767100 0.406476100 0.513924150 0.263719420 0.072158670 0.356370560 0.151406280 0.072593030 0.637279430 0.010392970 0.146599630 0.336202620 0.896445960 0.230484820 0.658057070 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.376358760 0.687812940 0.561766220 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374193260 0.943850340 0.591699760 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183466560 0.865740470 0.519614190 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.927435610 0.540901050 0.678226370 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.782999150 0.200330270 0.555945060 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.918664220 0.428731370 0.586048850 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.702627310 0.436228800 0.514578110 0.755190000 0.099409530 0.359906590 0.668055740 0.097160640 0.651109530 0.504645980 0.187864810 0.338000330 0.394197630 0.149529550 0.662660760 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.830908220 0.718378280 0.585950170 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.886061630 0.978111540 0.593503170 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.690093810 0.907407140 0.519292730 0.772605710 0.623934630 0.359856240 0.671090460 0.575120920 0.655638870 0.516571310 0.683355240 0.334295690 0.401480060 0.613584850 0.679840880 0.566499380 0.335959810 0.695927320 0.542675970 0.271483390 0.584660360 0.829659620 0.779960540 0.698818220 0.120878620 0.365749000 0.672891410 0.163909660 0.647431310 0.624816400 0.702426350 0.471466810 0.762707710 0.453438980 0.626984410 0.774078960 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 0.614427940 0.229310560 0.560984770 0.081693520 0.015588880 0.618906160 0.768451210 0.858150950 0.694971400 0.147679550 0.268897110 0.674208760 0.115899210 0.614100980 0.658688440 0.792574670 0.518573720 0.769785440 0.521162140 0.586844450 0.812659390 0.363363820 0.685257690 0.721964520 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 0.30371580 0.08874260 0.60910064 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34245007 0.34820750 0.53679179 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32234335 0.59504329 0.61612891 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34239219 0.84011367 0.53896028 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81333858 0.12142145 0.61660623 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83500549 0.35318431 0.53603244 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81756541 0.65734921 0.65163590 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83791573 0.85586245 0.54485626 0.96512380 0.38747132 0.65064538 0.54381701 0.21473784 0.65074334 0.58792917 0.50279027 0.70856856 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30367926 0.18741443 0.55250484 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35629419 0.43927544 0.59518162 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19476710 0.40647610 0.51392415 0.26371942 0.07215867 0.35637056 0.15140628 0.07259303 0.63727943 0.01039297 0.14659963 0.33620262 0.89644596 0.23048482 0.65805707 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37635876 0.68781294 0.56176622 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37419326 0.94385034 0.59169976 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18346656 0.86574047 0.51961419 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92743561 0.54090105 0.67822637 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78299915 0.20033027 0.55594506 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91866422 0.42873137 0.58604885 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70262731 0.43622880 0.51457811 0.75519000 0.09940953 0.35990659 0.66805574 0.09716064 0.65110953 0.50464598 0.18786481 0.33800033 0.39419763 0.14952955 0.66266076 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.83090822 0.71837828 0.58595017 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88606163 0.97811154 0.59350317 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.69009381 0.90740714 0.51929273 0.77260571 0.62393463 0.35985624 0.67109046 0.57512092 0.65563887 0.51657131 0.68335524 0.33429569 0.40148006 0.61358485 0.67984088 0.56649938 0.33595981 0.69592732 0.54267597 0.27148339 0.58466036 0.82965962 0.77996054 0.69881822 0.12087862 0.36574900 0.67289141 0.16390966 0.64743131 0.62481640 0.70242635 0.47146681 0.76270771 0.45343898 0.62698441 0.77407896 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 0.61442794 0.22931056 0.56098477 0.08169352 0.01558888 0.61890616 0.76845121 0.85815095 0.69497140 0.14767955 0.26889711 0.67420876 0.11589921 0.61410098 0.65868844 0.79257467 0.51857372 0.76978544 0.52116214 0.58684445 0.81265939 0.36336382 0.68525769 0.72196452 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95950394 0.86473629 14.26981488 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33694307 3.39304531 12.57578628 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.14101675 5.79829223 14.43447094 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33637906 8.18633644 12.62658897 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.92543139 1.18316946 14.44565344 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13656070 3.44154094 12.55799647 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.96661898 6.40542105 15.26631734 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.16491901 8.33979759 12.76471811 9.40447515 3.77564453 15.24311176 5.29912697 2.09247423 15.24540673 5.72896997 4.89934928 16.60011748 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.95914789 1.82622618 12.94390659 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.47184460 4.28044046 13.94372454 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.89787295 3.96083319 12.04005053 2.56976642 0.70313717 8.34893544 1.47535124 0.70736971 14.92997856 0.10127243 1.42851371 7.87644740 8.73525630 2.24591784 15.41675046 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.66736019 6.70226939 13.16087924 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64625887 9.19717975 13.86215263 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78775687 8.43605218 12.17335497 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 9.03722936 5.27071292 15.88927036 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.62979428 1.95208226 13.02450296 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.95175813 4.17769566 13.72976492 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.84662535 4.25075302 12.05537130 7.35881302 0.96867827 8.43177642 6.50974891 0.94676437 15.25398571 4.91743192 1.83061483 7.91856357 3.84118785 1.45706378 15.52460423 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.09663559 7.00010784 13.72745308 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.63406806 9.53103184 13.90440235 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72449491 8.84206554 12.16582390 7.52851727 6.07981869 8.43059684 6.53932019 5.60416228 15.36009764 5.03363615 6.65883213 7.83177245 3.91215018 5.97896713 15.92709459 5.52015124 3.27369990 16.30396256 5.28800831 2.64542103 13.69723582 8.08446883 7.60018509 16.37168964 1.17787995 3.56397530 15.76428463 1.59718818 6.30877786 14.63799868 6.84466713 4.59412347 17.86847216 4.41845452 6.10953673 18.13487417 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 5.98718246 2.23447548 13.14257168 0.79604780 0.15190304 14.49953547 7.48803449 8.36209747 16.28156757 1.43903679 2.62021949 15.79514708 1.12935899 5.98399646 15.43154199 7.72310121 5.05314827 18.03428696 5.07837066 5.71840011 19.03872414 3.54073334 6.67737021 16.91395375 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426132. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12066. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4222813E+04 (-0.2384112E+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 = 45991.03695224 -Hartree energ DENC = -76127.92678168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.45430186 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02171011 eigenvalues EBANDS = -1911.83299402 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4222.81310492 eV energy without entropy = 4222.79139481 energy(sigma->0) = 4222.80586822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4646597E+04 (-0.4549535E+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 = 45991.03695224 -Hartree energ DENC = -76127.92678168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.45430186 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01820831 eigenvalues EBANDS = -6558.42625044 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.78365331 eV energy without entropy = -423.80186162 energy(sigma->0) = -423.78972275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.5144176E+03 (-0.5120274E+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 = 45991.03695224 -Hartree energ DENC = -76127.92678168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.45430186 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01195635 eigenvalues EBANDS = -7072.83764806 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -938.20130288 eV energy without entropy = -938.21325923 energy(sigma->0) = -938.20528833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.1240637E+02 (-0.1236232E+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 = 45991.03695224 -Hartree energ DENC = -76127.92678168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.45430186 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01189632 eigenvalues EBANDS = -7085.24395761 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -950.60767246 eV energy without entropy = -950.61956879 energy(sigma->0) = -950.61163790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3920280E+00 (-0.3915377E+00) number of electron 560.0000338 magnetization augmentation part 51.7944789 magnetization Broyden mixing: rms(total) = 0.80934E+01 rms(broyden)= 0.80878E+01 rms(prec ) = 0.84068E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -76127.92678168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.45430186 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01188879 eigenvalues EBANDS = -7085.63597805 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -950.99970043 eV energy without entropy = -951.01158922 energy(sigma->0) = -951.00366336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1076349E+03 (-0.4712858E+02) number of electron 560.0000291 magnetization augmentation part 42.0571686 magnetization Broyden mixing: rms(total) = 0.37535E+01 rms(broyden)= 0.37511E+01 rms(prec ) = 0.37867E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1244 1.1244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77433.16870975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.05621565 PAW double counting = 45714.70965453 -45317.90825215 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5732.81940043 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.36477307 eV energy without entropy = -843.37636894 energy(sigma->0) = -843.36863836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3462 total energy-change (2. order) : 0.5012827E+00 (-0.1462820E+01) number of electron 560.0000289 magnetization augmentation part 41.4771869 magnetization Broyden mixing: rms(total) = 0.14643E+01 rms(broyden)= 0.14641E+01 rms(prec ) = 0.14928E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2656 1.2465 1.2846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77632.69814209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1808.35054451 PAW double counting = 64903.54702166 -64506.23030422 entropy T*S EENTRO = 0.01166128 eigenvalues EBANDS = -5543.59839475 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.86349037 eV energy without entropy = -842.87515165 energy(sigma->0) = -842.86737746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.3352180E+00 (-0.1095951E+00) number of electron 560.0000290 magnetization augmentation part 41.6160320 magnetization Broyden mixing: rms(total) = 0.61563E+00 rms(broyden)= 0.61559E+00 rms(prec ) = 0.63374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4670 1.0573 1.0573 2.2863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77733.99859080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1812.53161917 PAW double counting = 74860.80242520 -74463.61144700 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5446.01799795 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.52827233 eV energy without entropy = -842.53986815 energy(sigma->0) = -842.53213760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.4016274E-01 (-0.4732123E-01) number of electron 560.0000290 magnetization augmentation part 41.6091894 magnetization Broyden mixing: rms(total) = 0.13242E+00 rms(broyden)= 0.13231E+00 rms(prec ) = 0.14612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 2.5340 1.1192 1.1192 0.7577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77840.31144068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1817.24492178 PAW double counting = 81634.23997029 -81237.41636982 entropy T*S EENTRO = 0.01159719 eigenvalues EBANDS = -5344.01091157 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.48810959 eV energy without entropy = -842.49970678 energy(sigma->0) = -842.49197532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) : 0.1644854E-01 (-0.1033198E-01) number of electron 560.0000290 magnetization augmentation part 41.5509689 magnetization Broyden mixing: rms(total) = 0.68770E-01 rms(broyden)= 0.68738E-01 rms(prec ) = 0.77907E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 2.5523 1.6227 1.0081 1.0081 0.7436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77875.75138431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1818.60041281 PAW double counting = 82536.08519314 -82139.34433145 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5309.82727033 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.47166105 eV energy without entropy = -842.48325691 energy(sigma->0) = -842.47552633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.1911127E-02 (-0.1670548E-02) number of electron 560.0000290 magnetization augmentation part 41.5476972 magnetization Broyden mixing: rms(total) = 0.32672E-01 rms(broyden)= 0.32661E-01 rms(prec ) = 0.42759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 2.5763 2.1093 1.0395 1.0395 0.8084 0.9642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77895.02696308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1818.86070535 PAW double counting = 82081.55643383 -81684.71954655 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -5290.90609855 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.46974992 eV energy without entropy = -842.48134578 energy(sigma->0) = -842.47361521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.2573231E-02 (-0.5919890E-03) number of electron 560.0000290 magnetization augmentation part 41.5505054 magnetization Broyden mixing: rms(total) = 0.13313E-01 rms(broyden)= 0.13302E-01 rms(prec ) = 0.23749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 2.7974 2.5330 1.1434 1.1434 0.8262 0.9171 0.9171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77911.26379766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1818.99543901 PAW double counting = 81810.51074190 -81413.61090844 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5274.86437062 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.46717669 eV energy without entropy = -842.47877259 energy(sigma->0) = -842.47104199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.6089294E-03 (-0.3959378E-03) number of electron 560.0000290 magnetization augmentation part 41.5527870 magnetization Broyden mixing: rms(total) = 0.11857E-01 rms(broyden)= 0.11851E-01 rms(prec ) = 0.17611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4548 2.8522 2.5733 1.1550 1.1550 1.1344 1.1344 0.8172 0.8172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77926.39860800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.08009012 PAW double counting = 81658.77427288 -81261.83285546 entropy T*S EENTRO = 0.01159588 eigenvalues EBANDS = -5259.85640427 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.46778562 eV energy without entropy = -842.47938150 energy(sigma->0) = -842.47165091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.2799937E-02 (-0.1841903E-03) number of electron 560.0000290 magnetization augmentation part 41.5510375 magnetization Broyden mixing: rms(total) = 0.83416E-02 rms(broyden)= 0.83364E-02 rms(prec ) = 0.12341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4532 3.0829 2.5453 1.7752 1.0882 1.0882 1.0127 0.8368 0.8368 0.8124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77935.50227108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.12375981 PAW double counting = 81699.37182513 -81302.43495571 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5250.79466282 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.47058556 eV energy without entropy = -842.48218145 energy(sigma->0) = -842.47445085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3680259E-02 (-0.6963788E-04) number of electron 560.0000290 magnetization augmentation part 41.5511673 magnetization Broyden mixing: rms(total) = 0.37336E-02 rms(broyden)= 0.37298E-02 rms(prec ) = 0.65094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6608 4.7083 2.6641 2.5056 1.0506 1.0506 1.0800 1.0800 0.8204 0.8243 0.8243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77944.46884478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.15490759 PAW double counting = 81755.14667371 -81358.20854534 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5241.86417611 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.47426581 eV energy without entropy = -842.48586171 energy(sigma->0) = -842.47813111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) :-0.3258862E-02 (-0.7065690E-04) number of electron 560.0000290 magnetization augmentation part 41.5505906 magnetization Broyden mixing: rms(total) = 0.33417E-02 rms(broyden)= 0.33390E-02 rms(prec ) = 0.41947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7387 5.5630 2.6274 2.4673 1.6741 1.0651 1.0651 1.0434 1.0434 0.8362 0.8362 0.9046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77951.66856419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.17417481 PAW double counting = 81791.33573236 -81394.40104372 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -5234.68354306 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.47752468 eV energy without entropy = -842.48912057 energy(sigma->0) = -842.48138997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1766685E-02 (-0.3357540E-04) number of electron 560.0000290 magnetization augmentation part 41.5499580 magnetization Broyden mixing: rms(total) = 0.24169E-02 rms(broyden)= 0.24143E-02 rms(prec ) = 0.28379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7220 5.7502 2.7231 2.3920 2.2134 1.0512 1.0512 1.0317 1.0317 0.8556 0.8556 0.8540 0.8540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77953.57006090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.17316480 PAW double counting = 81771.71166287 -81374.77721594 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5232.78256132 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.47929136 eV energy without entropy = -842.49088726 energy(sigma->0) = -842.48315666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.6006890E-03 (-0.4586329E-05) number of electron 560.0000290 magnetization augmentation part 41.5500564 magnetization Broyden mixing: rms(total) = 0.14542E-02 rms(broyden)= 0.14537E-02 rms(prec ) = 0.17278E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7931 6.6322 3.0255 2.4553 2.4553 0.9984 0.9984 1.0807 1.0807 1.0455 1.0455 0.8283 0.8324 0.8324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77954.10416715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.16886057 PAW double counting = 81771.35460722 -81374.42005543 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5232.24485638 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.47989205 eV energy without entropy = -842.49148795 energy(sigma->0) = -842.48375735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2724 total energy-change (2. order) :-0.3800725E-03 (-0.4019200E-05) number of electron 560.0000290 magnetization augmentation part 41.5504058 magnetization Broyden mixing: rms(total) = 0.65858E-03 rms(broyden)= 0.65720E-03 rms(prec ) = 0.83262E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8174 7.1551 3.3650 2.5681 2.4009 1.0297 1.0297 1.0500 1.0500 1.1559 1.0474 1.0474 0.8672 0.8386 0.8386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77954.49613744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.16539414 PAW double counting = 81772.38990535 -81375.45504776 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5231.85010553 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.48027212 eV energy without entropy = -842.49186802 energy(sigma->0) = -842.48413742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1463486E-03 (-0.8531410E-06) number of electron 560.0000290 magnetization augmentation part 41.5503684 magnetization Broyden mixing: rms(total) = 0.44093E-03 rms(broyden)= 0.44080E-03 rms(prec ) = 0.55217E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8484 7.5999 3.6338 2.6164 2.3180 1.9157 1.1145 1.1145 1.0105 1.0105 1.0303 1.0303 0.8507 0.8507 0.8153 0.8153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77954.61738952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.16554397 PAW double counting = 81773.36126216 -81376.42618138 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5231.72937282 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.48041847 eV energy without entropy = -842.49201437 energy(sigma->0) = -842.48428377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.7774802E-04 (-0.4871045E-06) number of electron 560.0000290 magnetization augmentation part 41.5504279 magnetization Broyden mixing: rms(total) = 0.24234E-03 rms(broyden)= 0.24218E-03 rms(prec ) = 0.31069E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8572 7.6966 3.9387 2.6762 2.4288 2.2521 0.9794 0.9794 1.0574 1.0574 1.0947 1.0947 0.8649 0.8460 0.8460 0.9515 0.9515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77954.63934325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.16551770 PAW double counting = 81773.59917062 -81376.66361918 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5231.70794123 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.48049622 eV energy without entropy = -842.49209212 energy(sigma->0) = -842.48436152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2726916E-04 (-0.1978719E-06) number of electron 560.0000290 magnetization augmentation part 41.5503795 magnetization Broyden mixing: rms(total) = 0.16478E-03 rms(broyden)= 0.16472E-03 rms(prec ) = 0.19973E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8969 7.8897 4.4576 2.9093 2.5035 2.1849 1.4049 1.0249 1.0249 1.1014 1.1014 1.1653 1.1653 0.9340 0.8362 0.8362 0.8541 0.8541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77954.65871391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.16672012 PAW double counting = 81773.16122815 -81376.22565472 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5231.68982225 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.48052349 eV energy without entropy = -842.49211938 energy(sigma->0) = -842.48438879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1101816E-04 (-0.1973563E-06) number of electron 560.0000290 magnetization augmentation part 41.5503443 magnetization Broyden mixing: rms(total) = 0.15031E-03 rms(broyden)= 0.15020E-03 rms(prec ) = 0.16362E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9089 7.9254 4.8618 2.9924 2.5962 2.3145 1.7947 1.0097 1.0097 1.0741 1.0741 1.1838 1.1838 0.9613 0.9613 0.8443 0.8443 0.8644 0.8644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77954.66947223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.16725727 PAW double counting = 81772.95453893 -81376.01893342 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5231.67964419 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.48053451 eV energy without entropy = -842.49213040 energy(sigma->0) = -842.48439980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1424574E-05 (-0.7660369E-07) number of electron 560.0000290 magnetization augmentation part 41.5503443 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.03695224 -Hartree energ DENC = -77954.67044544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.16701050 PAW double counting = 81773.10634118 -81376.17065412 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -5231.67850717 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.48053593 eV energy without entropy = -842.49213183 energy(sigma->0) = -842.48440123 -------------------------------------------------------------------------------------------------------- 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 -90.2724 2 -90.2868 3 -90.1902 4 -89.9833 5 -90.0492 6 -90.2303 7 -90.3944 8 -90.1697 9 -90.2347 10 -90.0743 11 -89.9589 12 -90.3731 13 -90.2187 14 -90.2048 15 -90.4147 16 -90.2664 17 -91.0694 18 -89.9957 19 -90.3418 20 -90.2007 21 -90.3675 22 -90.2098 23 -90.1655 24 -90.6237 25 -89.9770 26 -90.5152 27 -90.1964 28 -91.1635 29 -90.7005 30 -90.4294 31 -91.0468 32 -75.4815 33 -76.2569 34 -76.1498 35 -76.0104 36 -76.4944 37 -76.0846 38 -76.1446 39 -75.9068 40 -76.0800 41 -76.2233 42 -76.0890 43 -75.7426 44 -76.1706 45 -76.2704 46 -76.1727 47 -76.5774 48 -75.5093 49 -75.9757 50 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0.329683 1.07195 8.73013 3.43572 0.007029 -0.005170 0.002631 0.82611 8.53496 10.86184 0.294936 -0.120675 -0.053817 3.47007 8.49364 5.35472 -0.006991 -0.038764 -0.052468 3.33638 8.18634 12.62659 -0.056294 0.103839 -0.074777 6.05402 1.68671 9.06180 0.026566 -0.052610 -0.173835 8.43817 0.96283 7.22206 0.073740 -0.022613 -0.070341 7.92543 1.18317 14.44565 0.036176 0.113755 0.114194 5.77992 3.59475 3.48153 0.050718 -0.010295 0.019927 5.81259 4.13731 10.80144 -0.211742 0.828373 -0.174963 8.21829 3.38571 5.37797 0.023327 0.044204 -0.049722 8.13656 3.44154 12.55800 -0.094116 -0.012490 0.042268 6.12592 6.61369 9.02469 -0.055951 -0.063784 0.137413 8.50051 5.89070 7.14882 0.056401 0.027519 0.053149 7.96662 6.40542 15.26632 -0.108541 -0.261906 0.109143 5.85112 8.47203 3.45956 0.037470 -0.000562 0.031123 5.71534 9.01134 10.85393 0.356170 -0.658603 0.623576 8.31669 8.28469 5.30648 -0.000969 0.012783 -0.076470 8.16492 8.33980 12.76472 -0.005788 0.046412 0.014608 9.40448 3.77564 15.24311 -0.187040 0.004419 0.056378 5.29913 2.09247 15.24541 0.041619 -0.015441 -0.041272 5.72897 4.89935 16.60012 -0.425209 0.905015 2.764214 0.66226 0.16681 2.42295 -0.010520 -0.013634 0.005824 0.75887 0.29854 10.27441 -0.124204 0.020525 -0.094707 2.90234 2.36454 6.28998 0.002415 0.017279 0.019331 2.95915 1.82623 12.94391 0.005875 0.029700 -0.024281 1.46938 2.63659 2.52250 0.007503 0.035554 -0.002741 1.48663 2.71351 9.72389 -0.024103 -0.151782 -0.093189 4.03951 4.78911 6.27773 0.021977 -0.081331 -0.022181 3.47184 4.28044 13.94372 0.062221 0.491892 0.468788 4.49760 3.02877 4.31449 0.032626 -0.020820 -0.005070 4.33448 3.67200 11.26242 -0.486026 -0.674401 1.302896 2.13493 4.26225 4.55615 -0.043722 0.021176 0.005026 1.89787 3.96083 12.04005 0.041749 0.023262 0.044411 2.56977 0.70314 8.34894 0.033393 -0.002270 -0.033409 1.47535 0.70737 14.92998 0.011359 0.005848 -0.010988 0.10127 1.42851 7.87645 -0.038713 0.025749 -0.042934 8.73526 2.24592 15.41675 -0.016481 0.015661 -0.041210 0.45962 5.08884 2.57202 -0.006655 -0.007235 0.013110 0.65559 5.15467 10.10537 -0.245613 0.143636 -0.420770 2.96912 7.25033 6.28584 -0.015355 0.055771 -0.022696 3.66736 6.70227 13.16088 0.010705 -0.240767 0.329144 1.58035 7.44972 2.50044 0.003403 -0.007034 0.003988 1.36834 7.60243 9.65692 -0.032261 0.108847 0.022013 4.07443 9.68731 6.28742 0.021317 -0.036716 0.006455 3.64626 9.19718 13.86215 0.021224 -0.038620 -0.010753 4.60886 7.90561 4.34981 0.020526 0.003001 0.011946 4.25067 8.49844 11.33230 0.328051 0.153768 -0.321237 2.24022 9.12930 4.50392 -0.028670 0.024486 0.011035 1.78776 8.43605 12.17335 0.044286 -0.014778 0.037830 2.66471 5.64461 8.39878 0.058672 0.020970 -0.077733 0.24468 6.27738 7.66230 -0.015660 0.059895 -0.081729 9.03723 5.27071 15.88927 -0.002952 -0.001839 0.040769 5.40179 9.64412 2.45033 0.007235 -0.015478 -0.001056 5.57307 0.80063 10.34514 0.087220 -0.044590 0.224698 7.93010 1.91788 6.01076 -0.027172 0.032207 0.023868 7.62979 1.95208 13.02450 0.016615 -0.003426 -0.030917 6.30340 2.32626 2.53849 -0.015171 0.020017 -0.000626 6.38445 3.18246 9.61212 0.072140 -0.064142 0.165432 8.53081 4.35370 6.64493 -0.008497 -0.095706 -0.050164 8.95176 4.17770 13.72976 0.034928 0.036781 -0.045951 9.46665 3.22759 4.35691 0.060897 -0.028460 -0.016184 9.18737 3.20005 11.41404 1.190811 -0.322104 -1.849896 6.94432 3.96806 4.55966 -0.051757 0.015166 -0.001223 6.84663 4.25075 12.05537 -0.024310 0.014165 -0.035760 7.35881 0.96868 8.43178 -0.081458 0.024894 0.061981 6.50975 0.94676 15.25399 0.035345 -0.102037 -0.040079 4.91743 1.83061 7.91856 0.059805 0.012396 0.065333 3.84119 1.45706 15.52460 -0.305353 -0.261191 -0.080461 5.36508 4.78358 2.47861 -0.006180 0.002151 -0.022593 5.69316 5.66081 10.26478 -0.182683 0.055686 -0.339920 8.01512 6.79763 5.89224 -0.030398 0.045168 -0.011233 8.09664 7.00011 13.72745 0.072386 0.066744 -0.147085 6.34351 7.18914 2.52059 0.008153 0.013181 0.000414 6.28342 8.11344 9.62901 -0.006147 0.106888 -0.076684 8.63301 9.22321 6.59846 0.009509 -0.034338 0.003469 8.63407 9.53103 13.90440 0.008465 -0.022674 -0.022509 9.56397 8.15141 4.28599 0.068137 -0.025876 -0.001882 9.09184 8.09275 11.38789 -0.756315 0.286068 1.714665 7.04670 8.88143 4.49138 -0.067312 0.044444 -0.018337 6.72449 8.84207 12.16582 -0.032198 0.005984 -0.028509 7.52852 6.07982 8.43060 -0.014693 -0.010596 -0.023274 6.53932 5.60416 15.36010 -0.647342 0.154448 -0.135267 5.03364 6.65883 7.83177 -0.007288 0.019335 -0.062210 3.91215 5.97897 15.92709 -0.729623 1.101316 0.579978 5.52015 3.27370 16.30396 -0.535498 1.380551 0.123211 5.28801 2.64542 13.69724 -0.016053 -0.001751 -0.221939 8.08447 7.60019 16.37169 0.046286 0.103470 0.069779 1.17788 3.56398 15.76428 0.139538 -0.009767 -0.006577 1.59719 6.30878 14.63800 0.100715 -0.067841 0.045203 6.84467 4.59412 17.86847 0.424709 0.862039 -0.089507 4.41845 6.10954 18.13487 4.384816 -3.076800 2.490318 0.96997 1.11061 2.51920 0.002362 -0.015631 -0.009947 1.91101 2.92067 1.70578 0.007096 -0.015598 0.000793 0.89969 5.98315 2.57297 0.008979 0.006938 -0.005627 2.01151 7.69841 1.66639 -0.000065 -0.012810 0.014537 5.73694 0.83651 2.53741 0.004200 -0.012441 -0.025343 6.67964 2.59178 1.68331 0.001691 -0.011389 0.004747 5.73957 5.70577 2.54378 0.013958 0.016402 -0.006483 6.73312 7.44186 1.66745 0.006036 -0.017688 0.010119 5.98718 2.23448 13.14257 0.017832 -0.003193 -0.043411 0.79605 0.15190 14.49954 -0.012735 -0.001609 -0.001277 7.48803 8.36210 16.28157 -0.005850 0.012290 0.037233 1.43904 2.62022 15.79515 0.021401 -0.013428 0.012154 1.12936 5.98400 15.43154 -0.043646 0.035154 0.001019 7.72310 5.05315 18.03429 -1.566070 -0.289184 -0.567290 5.07837 5.71840 19.03872 -2.955566 1.985902 -3.592545 3.54073 6.67737 16.91395 2.110763 -3.075779 -2.343773 ----------------------------------------------------------------------------------- total drift: 0.052118 -0.006941 -0.008996 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -842.4805359305 eV energy without entropy= -842.4921318275 energy(sigma->0) = -842.48440123 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.986 0.502 2.119 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.606 0.927 0.472 2.005 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.625 0.953 0.467 2.046 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.121 13 0.619 0.975 0.508 2.102 14 0.626 0.994 0.524 2.144 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.047 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.035 0.561 2.233 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.942 0.467 2.027 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.501 2.082 27 0.617 0.981 0.518 2.116 28 0.600 0.896 0.436 1.932 29 0.623 0.955 0.473 2.051 30 0.630 0.991 0.510 2.131 31 0.598 0.796 0.344 1.738 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.979 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 2.994 0.006 4.235 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.008 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.958 0.006 4.200 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.238 2.985 0.006 4.230 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.003 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.233 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.951 0.006 4.198 63 1.239 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 3.000 0.007 4.248 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.262 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.241 76 1.241 2.955 0.007 4.203 77 1.231 3.005 0.005 4.241 78 1.244 2.974 0.008 4.226 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.972 0.004 4.205 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.239 2.975 0.006 4.219 93 1.231 3.007 0.005 4.242 94 1.245 2.862 0.005 4.112 95 1.233 2.984 0.005 4.222 96 1.246 2.984 0.011 4.240 97 1.243 2.958 0.011 4.212 98 1.246 2.958 0.011 4.216 99 1.245 2.956 0.011 4.212 100 1.243 2.914 0.008 4.165 101 1.270 2.727 0.004 4.001 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.148 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.142 0.005 0.000 0.148 116 0.112 0.002 0.000 0.114 117 0.088 0.002 0.000 0.090 -------------------------------------------------- tot 108.03 238.77 15.97 362.77 total amount of memory used by VASP MPI-rank0 426132. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12066. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1073.727 User time (sec): 876.908 System time (sec): 196.819 Elapsed time (sec): 1073.835 Maximum memory used (kb): 943328. Average memory used (kb): N/A Minor page faults: 287960 Major page faults: 0 Voluntary context switches: 23096