iterations/neb0_image06_iter13_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.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 23:33:02 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 0.303 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64 4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.090 0.382 0.463- 43 1.60 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 0.343 0.348 0.537- 43 1.64 39 1.65 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 0.323 0.596 0.617- 39 1.62 99 1.64 51 1.64 94 1.70 11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.342 0.840 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 0.813 0.122 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 74 1.63 68 1.63 20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.835 0.353 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 0.817 0.657 0.652- 97 1.64 92 1.65 82 1.66 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- 78 1.62 95 1.62 96 1.65 76 1.67 31 0.584 0.507 0.711- 95 1.68 100 1.69 92 1.70 94 2.20 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 0.552- 3 1.64 7 1.65 36 0.151 0.271 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.357 0.440 0.596- 10 1.62 7 1.65 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.67 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 0.407 0.514- 5 1.60 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 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 0.687 0.562- 14 1.62 10 1.64 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 0.866 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 0.927 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 0.393 0.149 0.663- 30 1.62 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 1.66 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 0.593- 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 0.669 0.576 0.655- 24 1.65 31 1.70 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.400 0.616 0.681- 117 1.12 10 1.70 31 2.20 95 0.565 0.339 0.696- 30 1.62 31 1.68 96 0.543 0.271 0.584- 110 0.98 30 1.65 97 0.830 0.780 0.699- 112 0.97 24 1.64 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 0.700 0.475 0.763- 115 0.97 31 1.69 101 0.461 0.621 0.776- 116 0.94 102 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 0.615 0.229 0.561- 96 0.98 111 0.082 0.015 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 0.788 0.520 0.769- 100 0.97 116 0.512 0.594 0.809- 101 0.94 117 0.370 0.675 0.720- 94 1.12 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 0.303422650 0.088682060 0.609108140 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342584380 0.348055390 0.536760180 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.322935100 0.595504840 0.616711870 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342414440 0.840248980 0.538923650 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.813488810 0.121658760 0.616712200 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834931120 0.353141770 0.536060780 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.817413330 0.656805680 0.651674250 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.838055220 0.855960480 0.544848910 0.964791750 0.387420480 0.650682990 0.543683710 0.214620330 0.650571250 0.583939090 0.507037650 0.711287740 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.303505900 0.187411830 0.552455300 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.356596740 0.440337730 0.595637010 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195016180 0.406575710 0.513927540 0.263719420 0.072158670 0.356370560 0.151412330 0.072457020 0.637294930 0.010392970 0.146599630 0.336202620 0.896402390 0.230528100 0.658059960 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.376485260 0.687265170 0.562181670 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374365690 0.943819180 0.591662240 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183667330 0.865599630 0.519632860 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.927066770 0.540563820 0.678394610 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.783153000 0.200311650 0.555927830 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.918951880 0.428743070 0.585973630 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.702698190 0.436229590 0.514529050 0.755190000 0.099409530 0.359906590 0.668134220 0.096996660 0.651063510 0.504645980 0.187864810 0.338000330 0.393428690 0.148945360 0.662556450 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.831446150 0.718494090 0.585746250 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.886107850 0.978075350 0.593494080 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.690138950 0.907357680 0.519248850 0.772605710 0.623934630 0.359856240 0.669191330 0.576182280 0.654897700 0.516571310 0.683355240 0.334295690 0.400116480 0.616397530 0.681076140 0.564672340 0.339360200 0.695731240 0.542513020 0.271226980 0.584257300 0.829713870 0.780089810 0.698872980 0.121192860 0.365775740 0.672928980 0.164317080 0.647119320 0.625007140 0.699925620 0.475083070 0.763102220 0.461340980 0.620791570 0.776289360 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 0.614546180 0.229082300 0.560806390 0.081683390 0.015440370 0.618931520 0.768343490 0.858074650 0.694992640 0.147851370 0.268929290 0.674301260 0.116228510 0.614041180 0.658919970 0.787603360 0.519564940 0.769313840 0.511540360 0.594215490 0.808874540 0.370055070 0.675356990 0.720318170 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 0.30342265 0.08868206 0.60910814 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34258438 0.34805539 0.53676018 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32293510 0.59550484 0.61671187 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34241444 0.84024898 0.53892365 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81348881 0.12165876 0.61671220 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83493112 0.35314177 0.53606078 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81741333 0.65680568 0.65167425 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83805522 0.85596048 0.54484891 0.96479175 0.38742048 0.65068299 0.54368371 0.21462033 0.65057125 0.58393909 0.50703765 0.71128774 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30350590 0.18741183 0.55245530 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35659674 0.44033773 0.59563701 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19501618 0.40657571 0.51392754 0.26371942 0.07215867 0.35637056 0.15141233 0.07245702 0.63729493 0.01039297 0.14659963 0.33620262 0.89640239 0.23052810 0.65805996 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37648526 0.68726517 0.56218167 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37436569 0.94381918 0.59166224 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18366733 0.86559963 0.51963286 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92706677 0.54056382 0.67839461 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78315300 0.20031165 0.55592783 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91895188 0.42874307 0.58597363 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70269819 0.43622959 0.51452905 0.75519000 0.09940953 0.35990659 0.66813422 0.09699666 0.65106351 0.50464598 0.18786481 0.33800033 0.39342869 0.14894536 0.66255645 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.83144615 0.71849409 0.58574625 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88610785 0.97807535 0.59349408 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.69013895 0.90735768 0.51924885 0.77260571 0.62393463 0.35985624 0.66919133 0.57618228 0.65489770 0.51657131 0.68335524 0.33429569 0.40011648 0.61639753 0.68107614 0.56467234 0.33936020 0.69573124 0.54251302 0.27122698 0.58425730 0.82971387 0.78008981 0.69887298 0.12119286 0.36577574 0.67292898 0.16431708 0.64711932 0.62500714 0.69992562 0.47508307 0.76310222 0.46134098 0.62079157 0.77628936 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 0.61454618 0.22908230 0.56080639 0.08168339 0.01544037 0.61893152 0.76834349 0.85807465 0.69499264 0.14785137 0.26892929 0.67430126 0.11622851 0.61404118 0.65891997 0.78760336 0.51956494 0.76931384 0.51154036 0.59421549 0.80887454 0.37005507 0.67535699 0.72031817 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95664740 0.86414637 14.26999059 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33825183 3.39156310 12.57504573 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.14678295 5.80278972 14.44812834 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33659588 8.18765494 12.62573082 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.92689528 1.18548189 14.44813607 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13583601 3.44112641 12.55866041 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.96513706 6.40012472 15.26721579 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.16627824 8.34075282 12.76454591 9.40123955 3.77514913 15.24399287 5.29782805 2.09132917 15.24137506 5.69008935 4.94073711 16.66382156 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.95745861 1.82620084 12.94274598 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.47479275 4.29079175 13.95439327 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90030006 3.96180382 12.04012995 2.56976642 0.70313717 8.34893544 1.47541020 0.70604439 14.93034169 0.10127243 1.42851371 7.87644740 8.73483174 2.24633958 15.41681816 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.66859285 6.69693174 13.17061227 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64793908 9.19687611 13.86127363 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78971324 8.43467979 12.17379236 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 9.03363527 5.26742684 15.89321184 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.63129344 1.95190082 13.02409930 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.95456118 4.17780967 13.72800269 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.84731603 4.25076072 12.05422193 7.35881302 0.96867827 8.43177642 6.51051364 0.94516649 15.25290757 4.91743192 1.83061483 7.91856357 3.83369505 1.45137125 15.52216049 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.10187735 7.00123633 13.72267571 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.63451844 9.53067919 13.90418939 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72493477 8.84158359 12.16479590 7.52851727 6.07981869 8.43059684 6.52081446 5.61450451 15.34273375 5.03363615 6.65883213 7.83177245 3.89886302 6.00637478 15.95603386 5.50234798 3.30683438 16.29936886 5.28642047 2.64292249 13.68779306 8.08499746 7.60144474 16.37297254 1.18094201 3.56423586 15.76516481 1.60115821 6.30573773 14.64246727 6.82029922 4.62936146 17.87771462 4.49545414 6.04919171 18.18665871 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 5.98833463 2.23225124 13.13839265 0.79594909 0.15045591 14.50012959 7.48698484 8.36135397 16.28206517 1.44071106 2.62053306 15.79731414 1.13256779 5.98341375 15.43696620 7.67465917 5.06280704 18.02323846 4.98461296 5.79022588 18.95005388 3.60593502 6.58089462 16.87538358 -------------------------------------------------------------------------------------------------------- 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 426135. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12069. 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 1343 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) : 0.4225918E+04 (-0.2384915E+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 = 45931.82937951 -Hartree energ DENC = -76059.44460473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.95597770 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02137351 eigenvalues EBANDS = -1918.50398640 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.91805599 eV energy without entropy = 4225.89668248 energy(sigma->0) = 4225.91093148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4652064E+04 (-0.4555679E+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 = 45931.82937951 -Hartree energ DENC = -76059.44460473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.95597770 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02321140 eigenvalues EBANDS = -6570.56939899 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.14551872 eV energy without entropy = -426.16873011 energy(sigma->0) = -426.15325585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5140831E+03 (-0.5117364E+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 = 45931.82937951 -Hartree energ DENC = -76059.44460473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.95597770 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01274500 eigenvalues EBANDS = -7084.64199566 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -940.22858178 eV energy without entropy = -940.24132678 energy(sigma->0) = -940.23283011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1234555E+02 (-0.1230015E+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 = 45931.82937951 -Hartree energ DENC = -76059.44460473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.95597770 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01262475 eigenvalues EBANDS = -7096.98742311 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.57412948 eV energy without entropy = -952.58675423 energy(sigma->0) = -952.57833773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4008649E+00 (-0.4003667E+00) number of electron 560.0000388 magnetization augmentation part 51.8592926 magnetization Broyden mixing: rms(total) = 0.80898E+01 rms(broyden)= 0.80842E+01 rms(prec ) = 0.84037E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -76059.44460473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.95597770 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01259565 eigenvalues EBANDS = -7097.38825893 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -952.97499439 eV energy without entropy = -952.98759005 energy(sigma->0) = -952.97919295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080392E+03 (-0.4719151E+02) number of electron 560.0000334 magnetization augmentation part 42.1441191 magnetization Broyden mixing: rms(total) = 0.37443E+01 rms(broyden)= 0.37419E+01 rms(prec ) = 0.37770E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1262 1.1262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77365.47034260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.72998351 PAW double counting = 45676.26923433 -45279.51462500 entropy T*S EENTRO = 0.01159622 eigenvalues EBANDS = -5743.50818697 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.93579001 eV energy without entropy = -844.94738623 energy(sigma->0) = -844.93965542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.4429306E+00 (-0.1440648E+01) number of electron 560.0000331 magnetization augmentation part 41.5180292 magnetization Broyden mixing: rms(total) = 0.14599E+01 rms(broyden)= 0.14597E+01 rms(prec ) = 0.14880E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2703 1.2703 1.2703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77568.93350806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1809.30354309 PAW double counting = 64871.26425480 -64474.04539493 entropy T*S EENTRO = 0.01177908 eigenvalues EBANDS = -5550.64008390 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.49285942 eV energy without entropy = -844.50463850 energy(sigma->0) = -844.49678578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3331027E+00 (-0.9264531E-01) number of electron 560.0000332 magnetization augmentation part 41.7020602 magnetization Broyden mixing: rms(total) = 0.60116E+00 rms(broyden)= 0.60114E+00 rms(prec ) = 0.61845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5525 1.0812 1.0812 2.4952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77669.53993131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.33107023 PAW double counting = 74740.39970409 -74343.26530712 entropy T*S EENTRO = 0.01160206 eigenvalues EBANDS = -5453.64344518 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.15975672 eV energy without entropy = -844.17135879 energy(sigma->0) = -844.16362408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.4429281E-01 (-0.4141095E-01) number of electron 560.0000332 magnetization augmentation part 41.6456367 magnetization Broyden mixing: rms(total) = 0.87333E-01 rms(broyden)= 0.87290E-01 rms(prec ) = 0.98692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4992 2.5102 1.0371 1.0371 1.4126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77795.32120140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.04347472 PAW double counting = 82505.27227361 -82108.65180760 entropy T*S EENTRO = 0.01160103 eigenvalues EBANDS = -5333.01635478 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.11546392 eV energy without entropy = -844.12706495 energy(sigma->0) = -844.11933093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.8883301E-04 (-0.7091105E-02) number of electron 560.0000332 magnetization augmentation part 41.5968941 magnetization Broyden mixing: rms(total) = 0.56988E-01 rms(broyden)= 0.56953E-01 rms(prec ) = 0.66260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3987 2.5584 1.6818 1.0213 1.0213 0.7108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77822.04510129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.67575601 PAW double counting = 82071.31626256 -81674.67973604 entropy T*S EENTRO = 0.01161364 eigenvalues EBANDS = -5306.94072047 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.11537508 eV energy without entropy = -844.12698873 energy(sigma->0) = -844.11924630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.3338222E-02 (-0.7325664E-03) number of electron 560.0000332 magnetization augmentation part 41.6107917 magnetization Broyden mixing: rms(total) = 0.32405E-01 rms(broyden)= 0.32401E-01 rms(prec ) = 0.42308E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 2.4806 2.2540 1.0298 1.0298 1.0221 1.0221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77834.98143234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.80787729 PAW double counting = 81888.30281811 -81491.58110323 entropy T*S EENTRO = 0.01160935 eigenvalues EBANDS = -5294.21835654 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.11203686 eV energy without entropy = -844.12364621 energy(sigma->0) = -844.11590665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.2818010E-02 (-0.6835802E-03) number of electron 560.0000332 magnetization augmentation part 41.6105637 magnetization Broyden mixing: rms(total) = 0.12217E-01 rms(broyden)= 0.12204E-01 rms(prec ) = 0.22337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4987 2.9201 2.5066 1.1410 1.1410 0.9017 0.9401 0.9401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77853.54689574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.94981782 PAW double counting = 81570.87037148 -81174.08856990 entropy T*S EENTRO = 0.01160794 eigenvalues EBANDS = -5275.85210094 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.10921885 eV energy without entropy = -844.12082679 energy(sigma->0) = -844.11308817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.5949816E-03 (-0.3809386E-03) number of electron 560.0000332 magnetization augmentation part 41.6161315 magnetization Broyden mixing: rms(total) = 0.13357E-01 rms(broyden)= 0.13352E-01 rms(prec ) = 0.18288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5036 3.0777 2.5323 1.1228 1.1228 1.2533 1.0737 0.9122 0.9340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77868.43015619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.03323101 PAW double counting = 81479.46044190 -81082.62798957 entropy T*S EENTRO = 0.01160929 eigenvalues EBANDS = -5261.10350079 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.10981383 eV energy without entropy = -844.12142313 energy(sigma->0) = -844.11368360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3166458E-02 (-0.2756076E-03) number of electron 560.0000332 magnetization augmentation part 41.6156329 magnetization Broyden mixing: rms(total) = 0.89857E-02 rms(broyden)= 0.89769E-02 rms(prec ) = 0.12352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5849 3.4883 2.4666 2.1221 1.0937 1.0937 0.9112 1.0470 1.0210 1.0210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77877.86701891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.06467384 PAW double counting = 81528.89477949 -81132.05923439 entropy T*S EENTRO = 0.01161046 eigenvalues EBANDS = -5251.70434129 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.11298029 eV energy without entropy = -844.12459076 energy(sigma->0) = -844.11685045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4345039E-02 (-0.9192948E-04) number of electron 560.0000332 magnetization augmentation part 41.6139080 magnetization Broyden mixing: rms(total) = 0.34370E-02 rms(broyden)= 0.34312E-02 rms(prec ) = 0.55584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7273 4.9306 2.7896 2.4918 1.0836 1.0836 1.0898 1.0898 0.9174 0.9174 0.8795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77887.77069634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.10421112 PAW double counting = 81605.20636308 -81208.37613610 entropy T*S EENTRO = 0.01161153 eigenvalues EBANDS = -5241.83922913 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.11732533 eV energy without entropy = -844.12893686 energy(sigma->0) = -844.12119584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.2635426E-02 (-0.5916322E-04) number of electron 560.0000332 magnetization augmentation part 41.6118975 magnetization Broyden mixing: rms(total) = 0.36902E-02 rms(broyden)= 0.36882E-02 rms(prec ) = 0.43235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7057 5.4061 2.7796 2.4580 1.0357 1.0357 1.2366 0.9740 0.9740 1.0089 1.0089 0.8455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77893.28771269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.11504019 PAW double counting = 81631.82917040 -81235.00459711 entropy T*S EENTRO = 0.01161069 eigenvalues EBANDS = -5236.33002274 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.11996076 eV energy without entropy = -844.13157145 energy(sigma->0) = -844.12383099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.9526580E-03 (-0.1729382E-04) number of electron 560.0000332 magnetization augmentation part 41.6123254 magnetization Broyden mixing: rms(total) = 0.22625E-02 rms(broyden)= 0.22611E-02 rms(prec ) = 0.27807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6773 5.6185 2.7598 2.4679 1.3087 0.9938 0.9938 1.0955 1.0955 0.9952 0.9952 0.8594 0.9448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77894.20936310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.10914403 PAW double counting = 81612.20099564 -81215.37505708 entropy T*S EENTRO = 0.01161099 eigenvalues EBANDS = -5235.40479440 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.12091342 eV energy without entropy = -844.13252441 energy(sigma->0) = -844.12478375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2373 total energy-change (2. order) :-0.6934896E-03 (-0.2851497E-05) number of electron 560.0000332 magnetization augmentation part 41.6125000 magnetization Broyden mixing: rms(total) = 0.12626E-02 rms(broyden)= 0.12623E-02 rms(prec ) = 0.16972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8411 6.9750 3.0761 2.5288 2.3280 0.9650 0.9650 1.0977 1.0977 1.0187 1.0187 1.0135 1.0135 0.8365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77894.78510010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.10643779 PAW double counting = 81606.23605985 -81209.41061020 entropy T*S EENTRO = 0.01161126 eigenvalues EBANDS = -5234.82655600 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.12160690 eV energy without entropy = -844.13321816 energy(sigma->0) = -844.12547732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2562 total energy-change (2. order) :-0.6876407E-03 (-0.3919473E-05) number of electron 560.0000332 magnetization augmentation part 41.6127568 magnetization Broyden mixing: rms(total) = 0.69727E-03 rms(broyden)= 0.69664E-03 rms(prec ) = 0.87739E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8513 7.2487 3.3474 2.5566 2.4192 0.9804 0.9804 1.2579 1.1304 1.1304 1.0593 1.0593 0.9034 0.9223 0.9223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77895.48055270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.10229545 PAW double counting = 81601.32666326 -81204.50193013 entropy T*S EENTRO = 0.01161131 eigenvalues EBANDS = -5234.12693225 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.12229455 eV energy without entropy = -844.13390586 energy(sigma->0) = -844.12616498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2499 total energy-change (2. order) :-0.1611331E-03 (-0.2591269E-05) number of electron 560.0000332 magnetization augmentation part 41.6125676 magnetization Broyden mixing: rms(total) = 0.44711E-03 rms(broyden)= 0.44597E-03 rms(prec ) = 0.53681E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8240 7.5545 3.5085 2.7080 2.4540 0.9856 0.9856 1.2015 1.2015 1.2623 1.0121 1.0121 0.9124 0.9124 0.8244 0.8244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77895.61580285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.10460854 PAW double counting = 81601.09688808 -81204.27261794 entropy T*S EENTRO = 0.01161122 eigenvalues EBANDS = -5233.99369323 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.12245568 eV energy without entropy = -844.13406690 energy(sigma->0) = -844.12632609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4949094E-04 (-0.3893504E-06) number of electron 560.0000332 magnetization augmentation part 41.6126411 magnetization Broyden mixing: rms(total) = 0.45698E-03 rms(broyden)= 0.45692E-03 rms(prec ) = 0.50730E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7925 7.5010 3.5819 2.7226 2.4447 1.5311 1.2133 1.2133 1.0466 1.0466 0.9031 0.9031 0.8296 0.9558 0.9558 0.9155 0.9155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77895.62025982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.10440040 PAW double counting = 81600.30704128 -81203.48205743 entropy T*S EENTRO = 0.01161123 eigenvalues EBANDS = -5233.98979134 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.12250517 eV energy without entropy = -844.13411640 energy(sigma->0) = -844.12637558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2489029E-04 (-0.1444326E-06) number of electron 560.0000332 magnetization augmentation part 41.6126580 magnetization Broyden mixing: rms(total) = 0.26985E-03 rms(broyden)= 0.26981E-03 rms(prec ) = 0.30846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9102 8.0083 4.5884 2.9401 2.4967 2.2645 1.0047 1.0047 1.0568 1.0568 1.2509 1.0889 1.0889 0.9833 0.9833 0.8740 0.8914 0.8914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77895.61151912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.10469287 PAW double counting = 81601.14115843 -81204.31578373 entropy T*S EENTRO = 0.01161124 eigenvalues EBANDS = -5233.99924025 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.12253006 eV energy without entropy = -844.13414130 energy(sigma->0) = -844.12640047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1948266E-04 (-0.2025091E-06) number of electron 560.0000332 magnetization augmentation part 41.6126320 magnetization Broyden mixing: rms(total) = 0.98660E-04 rms(broyden)= 0.98445E-04 rms(prec ) = 0.11685E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8847 8.0938 4.7166 2.9028 2.4832 2.2490 1.5130 1.0456 1.0456 1.0092 1.0092 1.1260 1.1260 1.0211 1.0211 0.9488 0.8186 0.8980 0.8980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77895.63095150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.10539715 PAW double counting = 81601.79888736 -81204.97316154 entropy T*S EENTRO = 0.01161131 eigenvalues EBANDS = -5233.98088282 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.12254954 eV energy without entropy = -844.13416085 energy(sigma->0) = -844.12641998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1273991E-05 (-0.7733070E-07) number of electron 560.0000332 magnetization augmentation part 41.6126320 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45931.82937951 -Hartree energ DENC = -77895.64070657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.10543065 PAW double counting = 81601.91918881 -81205.09356282 entropy T*S EENTRO = 0.01161130 eigenvalues EBANDS = -5233.97106269 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.12255082 eV energy without entropy = -844.13416212 energy(sigma->0) = -844.12642125 -------------------------------------------------------------------------------------------------------- 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 -90.2680 2 -90.2837 3 -90.1723 4 -89.9853 5 -90.0443 6 -90.2295 7 -90.4320 8 -90.1640 9 -90.2310 10 -90.2111 11 -89.9615 12 -90.3709 13 -90.2181 14 -90.2247 15 -90.4073 16 -90.2625 17 -91.0655 18 -89.9973 19 -90.3294 20 -90.1994 21 -90.3448 22 -90.2008 23 -90.1611 24 -90.5303 25 -89.9793 26 -90.5044 27 -90.1954 28 -91.1042 29 -90.6958 30 -90.4724 31 -91.0016 32 -75.4852 33 -76.2529 34 -76.1478 35 -76.0136 36 -76.4981 37 -76.0788 38 -76.1423 39 -75.8973 40 -76.0805 41 -76.2243 42 -76.0895 43 -75.7363 44 -76.1671 45 -76.2685 46 -76.1686 47 -76.5950 48 -75.5125 49 -75.9673 50 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0.176318 1.07195 8.73013 3.43572 0.006257 -0.004777 0.008335 0.82611 8.53496 10.86184 0.275341 -0.134007 -0.036746 3.47007 8.49364 5.35472 -0.006608 -0.039231 -0.047484 3.33660 8.18765 12.62573 0.030257 -0.130398 0.060985 6.05402 1.68671 9.06180 0.028875 -0.050104 -0.168709 8.43817 0.96283 7.22206 0.072087 -0.022435 -0.064962 7.92690 1.18548 14.44814 0.048972 -0.000641 -0.023259 5.77992 3.59475 3.48153 0.051149 -0.010569 0.024194 5.81259 4.13731 10.80144 -0.186410 0.836489 -0.168586 8.21829 3.38571 5.37797 0.023188 0.044019 -0.044463 8.13584 3.44113 12.55866 -0.055020 0.032846 0.020656 6.12592 6.61369 9.02469 -0.053149 -0.062936 0.146225 8.50051 5.89070 7.14882 0.054869 0.028014 0.059965 7.96514 6.40012 15.26722 -0.524402 -0.189974 0.045894 5.85112 8.47203 3.45956 0.038002 -0.000800 0.036441 5.71534 9.01134 10.85393 0.402709 -0.658069 0.631979 8.31669 8.28469 5.30648 -0.001226 0.011817 -0.070836 8.16628 8.34075 12.76455 -0.037222 0.009087 0.038411 9.40124 3.77515 15.24399 -0.034485 0.033534 0.065040 5.29783 2.09133 15.24138 -0.037514 0.706358 0.452164 5.69009 4.94074 16.66382 0.025850 0.797188 1.549254 0.66226 0.16681 2.42295 -0.010351 -0.013459 0.003336 0.75887 0.29854 10.27441 -0.115802 0.018087 -0.089796 2.90234 2.36454 6.28998 0.002071 0.018015 0.016959 2.95746 1.82620 12.94275 -0.009124 0.027219 0.008794 1.46938 2.63659 2.52250 0.007894 0.034747 -0.005005 1.48663 2.71351 9.72389 -0.020570 -0.152689 -0.093534 4.03951 4.78911 6.27773 0.021484 -0.082884 -0.025033 3.47479 4.29079 13.95439 0.075091 0.199667 0.267923 4.49760 3.02877 4.31449 0.033482 -0.020942 -0.007619 4.33448 3.67200 11.26242 -0.486476 -0.667524 1.295639 2.13493 4.26225 4.55615 -0.044990 0.021216 0.002195 1.90030 3.96180 12.04013 0.023928 0.022637 0.035409 2.56977 0.70314 8.34894 0.034003 -0.002876 -0.034741 1.47541 0.70604 14.93034 -0.070019 -0.019694 -0.012190 0.10127 1.42851 7.87645 -0.038174 0.025114 -0.044140 8.73483 2.24634 15.41682 0.007487 0.023553 0.010210 0.45962 5.08884 2.57202 -0.006359 -0.006350 0.010772 0.65559 5.15467 10.10537 -0.240540 0.143763 -0.422213 2.96912 7.25033 6.28584 -0.015741 0.057129 -0.025620 3.66859 6.69693 13.17061 0.034946 0.092756 0.251895 1.58035 7.44972 2.50044 0.004093 -0.007929 0.001198 1.36834 7.60243 9.65692 -0.026921 0.110915 0.022920 4.07443 9.68731 6.28742 0.020896 -0.038043 0.003856 3.64794 9.19688 13.86127 -0.006772 -0.005961 -0.005970 4.60886 7.90561 4.34981 0.021575 0.003046 0.008943 4.25067 8.49844 11.33230 0.318275 0.125499 -0.323931 2.24022 9.12930 4.50392 -0.029997 0.024465 0.007885 1.78971 8.43468 12.17379 -0.018344 -0.014659 -0.002260 2.66471 5.64461 8.39878 0.059855 0.021138 -0.079877 0.24468 6.27738 7.66230 -0.015373 0.060122 -0.083860 9.03364 5.26743 15.89321 0.016662 -0.032134 0.045708 5.40179 9.64412 2.45033 0.006752 -0.015348 -0.003694 5.57307 0.80063 10.34514 0.079494 -0.044411 0.221353 7.93010 1.91788 6.01076 -0.027064 0.033212 0.020980 7.63129 1.95190 13.02410 0.010825 -0.033969 0.020974 6.30340 2.32626 2.53849 -0.015210 0.019207 -0.002361 6.38445 3.18246 9.61212 0.066715 -0.069484 0.158500 8.53081 4.35370 6.64493 -0.008358 -0.097313 -0.053453 8.95456 4.17781 13.72800 0.044441 0.021595 0.007955 9.46665 3.22759 4.35691 0.062561 -0.028228 -0.019247 9.18737 3.20005 11.41404 1.195993 -0.319586 -1.844921 6.94432 3.96806 4.55966 -0.053079 0.015206 -0.004054 6.84732 4.25076 12.05422 -0.033587 0.010127 -0.039542 7.35881 0.96868 8.43178 -0.080123 0.024415 0.058488 6.51051 0.94517 15.25291 -0.065128 -0.009079 0.009884 4.91743 1.83061 7.91856 0.056835 0.011491 0.061650 3.83370 1.45137 15.52216 0.039742 -0.090193 0.008613 5.36508 4.78358 2.47861 -0.006642 0.002953 -0.024416 5.69316 5.66081 10.26478 -0.189091 0.056902 -0.345638 8.01512 6.79763 5.89224 -0.030328 0.046679 -0.014794 8.10188 7.00124 13.72268 0.093332 -0.017459 0.009441 6.34351 7.18914 2.52059 0.008044 0.012790 -0.001863 6.28342 8.11344 9.62901 -0.013038 0.104071 -0.084975 8.63301 9.22321 6.59846 0.009719 -0.035537 0.000310 8.63452 9.53068 13.90419 -0.002991 0.076917 0.019158 9.56397 8.15141 4.28599 0.070030 -0.025563 -0.005240 9.09184 8.09275 11.38789 -0.702404 0.307139 1.667686 7.04670 8.88143 4.49138 -0.068779 0.044548 -0.021486 6.72493 8.84158 12.16480 -0.042737 0.022251 -0.036410 7.52852 6.07982 8.43060 -0.012845 -0.011271 -0.028095 6.52081 5.61450 15.34273 -0.949754 -0.016894 0.815852 5.03364 6.65883 7.83177 -0.010675 0.018755 -0.066715 3.89886 6.00637 15.95603 -0.136893 0.472757 0.563564 5.50235 3.30683 16.29937 -0.661806 0.945383 -0.138458 5.28642 2.64292 13.68779 -0.088457 -0.042639 -0.065764 8.08500 7.60144 16.37297 0.098615 0.007577 0.030367 1.18094 3.56424 15.76516 -0.021485 0.028408 -0.046610 1.60116 6.30574 14.64247 0.096807 -0.064883 0.133715 6.82030 4.62936 17.87771 -0.416568 0.111542 -0.082294 4.49545 6.04919 18.18666 0.685712 -1.087742 -3.190584 0.96997 1.11061 2.51920 0.002301 -0.015659 -0.009696 1.91101 2.92067 1.70578 0.006994 -0.015697 0.001476 0.89969 5.98315 2.57297 0.008605 0.006172 -0.005168 2.01151 7.69841 1.66639 -0.000352 -0.012674 0.015876 5.73694 0.83651 2.53741 0.004417 -0.012106 -0.025127 6.67964 2.59178 1.68331 0.001803 -0.011266 0.004802 5.73957 5.70577 2.54378 0.014054 0.015757 -0.006241 6.73312 7.44186 1.66745 0.006418 -0.018000 0.010718 5.98833 2.23225 13.13839 0.044692 -0.028135 -0.087251 0.79595 0.15046 14.50013 -0.024167 -0.000832 0.002394 7.48698 8.36135 16.28207 -0.017566 0.017985 0.013660 1.44071 2.62053 15.79731 0.023270 -0.027368 0.008841 1.13257 5.98341 15.43697 -0.060958 0.047518 -0.013510 7.67466 5.06281 18.02324 -0.195080 0.336659 -0.271633 4.98461 5.79023 18.95005 0.777742 -0.234945 1.517009 3.60594 6.58089 16.87538 1.253416 -2.190347 -2.270946 ----------------------------------------------------------------------------------- total drift: 0.049628 0.003448 0.024043 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -844.1225508166 eV energy without entropy= -844.1341621197 energy(sigma->0) = -844.12642125 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.989 0.505 2.125 4 0.627 0.982 0.503 2.113 5 0.623 0.995 0.529 2.148 6 0.619 0.975 0.509 2.103 7 0.604 0.920 0.466 1.990 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.622 0.952 0.469 2.043 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.517 2.119 13 0.619 0.975 0.508 2.102 14 0.625 0.992 0.521 2.138 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 0.623 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 0.935 0.460 2.012 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.502 2.082 27 0.617 0.981 0.518 2.116 28 0.601 0.898 0.438 1.936 29 0.622 0.953 0.471 2.047 30 0.626 0.972 0.492 2.089 31 0.593 0.777 0.330 1.699 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 4.220 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.234 2.990 0.006 4.230 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 3.007 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.960 0.006 4.202 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 2.982 0.006 4.226 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.987 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.004 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.995 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 2.990 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 1.242 2.999 0.007 4.247 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 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 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.973 0.008 4.225 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 2.970 0.004 4.203 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 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 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 1.240 2.947 0.006 4.193 93 1.231 3.007 0.005 4.242 94 1.235 2.905 0.006 4.146 95 1.231 2.970 0.004 4.205 96 1.246 2.982 0.011 4.239 97 1.243 2.956 0.011 4.210 98 1.246 2.956 0.011 4.213 99 1.246 2.956 0.011 4.213 100 1.240 2.949 0.009 4.199 101 1.258 2.853 0.009 4.120 102 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 0.155 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.152 0.006 0.000 0.159 116 0.165 0.007 0.001 0.172 117 0.106 0.003 0.000 0.110 -------------------------------------------------- tot 108.07 238.87 15.93 362.87 total amount of memory used by VASP MPI-rank0 426135. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12069. 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): 1082.643 User time (sec): 892.375 System time (sec): 190.268 Elapsed time (sec): 1082.976 Maximum memory used (kb): 943420. Average memory used (kb): N/A Minor page faults: 308121 Major page faults: 0 Voluntary context switches: 22204