./iterations/neb0_image06_iter30_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 2025.07.01 05:30:54 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 1.64 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 1.61 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 0.344 0.349 0.538- 39 1.64 43 1.65 35 1.65 41 1.68 8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.323 0.595 0.616- 39 1.61 51 1.63 99 1.63 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 88 1.63 59 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.840 0.539- 57 1.61 51 1.62 55 1.62 59 1.63 15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.812 0.122 0.617- 66 1.65 76 1.65 47 1.65 86 1.67 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 0.809 0.655 0.652- 92 1.62 97 1.64 82 1.68 62 1.69 25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.838 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68 30 0.542 0.225 0.652- 95 1.61 78 1.63 96 1.66 76 1.70 31 0.574 0.518 0.715- 95 1.67 92 1.68 100 1.69 101 1.73 94 2.02 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 0.303 0.189 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 0.358 0.441 0.596- 10 1.61 7 1.64 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.68 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.61 7 1.65 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.64 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 0.378 0.690 0.564- 14 1.62 10 1.63 52 0.162 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.780 0.412- 12 1.62 8 1.62 54 0.418 0.994 0.268- 2 1.63 13 1.63 55 0.374 0.944 0.592- 14 1.62 3 1.62 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.61 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.184 0.864 0.520- 14 1.63 12 1.63 60 0.273 0.579 0.358- 8 1.63 9 1.63 61 0.025 0.644 0.327- 23 1.62 8 1.62 62 0.922 0.540 0.679- 29 1.67 24 1.69 63 0.554 0.990 0.105- 106 1.00 25 1.61 64 0.572 0.082 0.442- 26 1.62 15 1.63 65 0.814 0.197 0.257- 16 1.62 20 1.62 66 0.784 0.201 0.556- 21 1.64 17 1.65 67 0.647 0.239 0.108- 107 0.97 18 1.67 68 0.655 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.920 0.429 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 0.514- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.665 0.102 0.652- 17 1.65 30 1.70 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.395 0.149 0.662- 30 1.63 3 1.64 79 0.551 0.491 0.106- 108 1.00 18 1.61 80 0.584 0.581 0.438- 19 1.62 22 1.62 81 0.823 0.698 0.252- 23 1.62 27 1.63 82 0.832 0.717 0.586- 28 1.66 24 1.68 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 0.979 0.594- 17 1.67 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.69 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 0.659 0.584 0.660- 24 1.62 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.410 0.608 0.678- 117 1.02 10 1.69 31 2.02 95 0.550 0.355 0.695- 30 1.61 31 1.67 96 0.541 0.270 0.584- 110 0.98 30 1.66 97 0.830 0.779 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.63 99 0.166 0.647 0.627- 114 0.98 10 1.63 100 0.691 0.484 0.767- 115 0.96 31 1.69 101 0.477 0.601 0.767- 116 0.95 31 1.73 102 0.100 0.114 0.108- 32 1.00 103 0.196 0.300 0.073- 36 0.97 104 0.092 0.614 0.110- 48 1.00 105 0.206 0.790 0.071- 52 0.97 106 0.589 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.589 0.586 0.109- 79 1.00 109 0.691 0.764 0.071- 83 0.97 110 0.614 0.228 0.561- 96 0.98 111 0.081 0.015 0.619- 45 0.98 112 0.769 0.857 0.695- 97 0.97 113 0.148 0.269 0.674- 98 0.98 114 0.115 0.614 0.660- 99 0.98 115 0.779 0.529 0.767- 100 0.96 116 0.503 0.605 0.806- 101 0.95 117 0.386 0.648 0.717- 94 1.02 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 0.303720650 0.088895760 0.609043480 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.344016710 0.349427260 0.537919280 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.322505180 0.594917820 0.616080840 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342696440 0.840237410 0.538995170 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.811901210 0.122199020 0.617106300 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.835267630 0.353357370 0.536164060 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.808658000 0.654687380 0.652353460 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837892070 0.855356230 0.545268640 0.964220360 0.387772230 0.650908090 0.541745550 0.225354530 0.652199830 0.574159520 0.517507600 0.715441010 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.302513280 0.188714080 0.552647850 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.357585820 0.440537950 0.596327880 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195968570 0.407140390 0.514016760 0.263719420 0.072158670 0.356370560 0.150990820 0.071775240 0.637217800 0.010392970 0.146599630 0.336202620 0.896399240 0.230753800 0.658313640 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.378157370 0.689519990 0.563652510 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374241740 0.943825430 0.591510520 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.184071400 0.864496040 0.519565120 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.922295740 0.539727140 0.678690310 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.783691820 0.200527130 0.555980050 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919788510 0.428915820 0.585962590 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703062960 0.436484250 0.514459410 0.755190000 0.099409530 0.359906590 0.665390100 0.102444620 0.651566680 0.504645980 0.187864810 0.338000330 0.394970080 0.148982820 0.662470170 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.832105770 0.717048920 0.586425970 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.885856590 0.978642940 0.593594870 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.690304700 0.907373530 0.519194480 0.772605710 0.623934630 0.359856240 0.659196790 0.584168160 0.659756770 0.516571310 0.683355240 0.334295690 0.410381960 0.608137330 0.678084920 0.550007320 0.355337700 0.694814470 0.541148600 0.270163670 0.583870280 0.829703050 0.779199680 0.698645170 0.121087120 0.366148890 0.672909850 0.165823710 0.647229330 0.626707000 0.691043750 0.483761920 0.766872280 0.477075530 0.600516080 0.766652210 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 0.613901120 0.228151930 0.560508030 0.080827430 0.014715890 0.618943170 0.768588800 0.857361580 0.695040840 0.148400980 0.269326360 0.674486170 0.115269360 0.614130800 0.659981390 0.779108860 0.528531570 0.767343560 0.502566550 0.604732200 0.805641040 0.386002240 0.647824450 0.717299610 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 0.30372065 0.08889576 0.60904348 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34401671 0.34942726 0.53791928 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32250518 0.59491782 0.61608084 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34269644 0.84023741 0.53899517 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81190121 0.12219902 0.61710630 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83526763 0.35335737 0.53616406 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.80865800 0.65468738 0.65235346 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83789207 0.85535623 0.54526864 0.96422036 0.38777223 0.65090809 0.54174555 0.22535453 0.65219983 0.57415952 0.51750760 0.71544101 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30251328 0.18871408 0.55264785 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35758582 0.44053795 0.59632788 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19596857 0.40714039 0.51401676 0.26371942 0.07215867 0.35637056 0.15099082 0.07177524 0.63721780 0.01039297 0.14659963 0.33620262 0.89639924 0.23075380 0.65831364 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37815737 0.68951999 0.56365251 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37424174 0.94382543 0.59151052 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18407140 0.86449604 0.51956512 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92229574 0.53972714 0.67869031 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78369182 0.20052713 0.55598005 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91978851 0.42891582 0.58596259 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70306296 0.43648425 0.51445941 0.75519000 0.09940953 0.35990659 0.66539010 0.10244462 0.65156668 0.50464598 0.18786481 0.33800033 0.39497008 0.14898282 0.66247017 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.83210577 0.71704892 0.58642597 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88585659 0.97864294 0.59359487 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.69030470 0.90737353 0.51919448 0.77260571 0.62393463 0.35985624 0.65919679 0.58416816 0.65975677 0.51657131 0.68335524 0.33429569 0.41038196 0.60813733 0.67808492 0.55000732 0.35533770 0.69481447 0.54114860 0.27016367 0.58387028 0.82970305 0.77919968 0.69864517 0.12108712 0.36614889 0.67290985 0.16582371 0.64722933 0.62670700 0.69104375 0.48376192 0.76687228 0.47707553 0.60051608 0.76665221 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 0.61390112 0.22815193 0.56050803 0.08082743 0.01471589 0.61894317 0.76858880 0.85736158 0.69504084 0.14840098 0.26932636 0.67448617 0.11526936 0.61413080 0.65998139 0.77910886 0.52853157 0.76734356 0.50256655 0.60473220 0.80564104 0.38600224 0.64782445 0.71729961 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95955120 0.86622873 14.26847576 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.35220891 3.40493104 12.60220076 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.14259368 5.79706961 14.43334477 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33934377 8.18754220 12.62740636 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.91142520 1.19074635 14.45736892 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13911507 3.44322729 12.56108003 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.87982232 6.37948333 15.28312811 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.16468846 8.33486482 12.77437921 9.39567174 3.77857670 15.24926644 5.27894200 2.19592665 15.27952891 5.59479409 5.04275966 16.76112304 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.94778620 1.83889038 12.94725698 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.48443066 4.29274276 13.97057875 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90958046 3.96730625 12.04222017 2.56976642 0.70313717 8.34893544 1.47130287 0.69940091 14.92853471 0.10127243 1.42851371 7.87644740 8.73480104 2.24853887 15.42276130 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.68488642 6.71890343 13.20507064 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64673127 9.19693701 13.85771918 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.79365062 8.42392605 12.17220537 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.98714483 5.25927396 15.90013940 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.63654388 1.95400052 13.02532270 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96271357 4.17949300 13.72774405 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85087046 4.25324221 12.05259043 7.35881302 0.96867827 8.43177642 6.48377406 0.99825316 15.26469568 4.91743192 1.83061483 7.91856357 3.84871485 1.45173627 15.52013915 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.10830490 6.98715413 13.73859997 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.63207009 9.53620997 13.90655066 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72654989 8.84173804 12.16352214 7.52851727 6.07981869 8.43059684 6.42342446 5.69232148 15.45657049 5.03363615 6.65883213 7.83177245 3.99889314 5.92588475 15.88595652 5.35944733 3.46252426 16.27789106 5.27312513 2.63256125 13.67872608 8.08489202 7.59277103 16.36763548 1.17991165 3.56787195 15.76471663 1.61583929 6.30680970 14.68229105 6.73375143 4.71393095 17.96603838 4.64877663 5.85162085 17.96088265 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 5.98204896 2.22318541 13.13140276 0.78760834 0.14339634 14.50040252 7.48937522 8.35440559 16.28319439 1.44606664 2.62440224 15.80164616 1.12322153 5.98428704 15.46183281 7.59188605 5.15018075 17.97707937 4.89716928 5.89270407 18.87430048 3.76132935 6.31260874 16.80466573 -------------------------------------------------------------------------------------------------------- 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 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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 1345 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) : 0.4237318E+04 (-0.2385886E+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 = 46036.07260804 -Hartree energ DENC = -76147.96315476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09226355 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00364965 eigenvalues EBANDS = -1923.94679821 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.31848467 eV energy without entropy = 4237.31483502 energy(sigma->0) = 4237.31726812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3384 total energy-change (2. order) :-0.4663828E+04 (-0.4567071E+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 = 46036.07260804 -Hartree energ DENC = -76147.96315476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09226355 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02562780 eigenvalues EBANDS = -6587.79639585 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.50913482 eV energy without entropy = -426.53476262 energy(sigma->0) = -426.51767742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5155227E+03 (-0.5132688E+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 = 46036.07260804 -Hartree energ DENC = -76147.96315476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09226355 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01209937 eigenvalues EBANDS = -7103.30553860 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.03180600 eV energy without entropy = -942.04390537 energy(sigma->0) = -942.03583912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1231531E+02 (-0.1227022E+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 = 46036.07260804 -Hartree energ DENC = -76147.96315476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09226355 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01209059 eigenvalues EBANDS = -7115.62083990 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.34711608 eV energy without entropy = -954.35920667 energy(sigma->0) = -954.35114627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4057518E+00 (-0.4052095E+00) number of electron 560.0000247 magnetization augmentation part 51.9065775 magnetization Broyden mixing: rms(total) = 0.81001E+01 rms(broyden)= 0.80945E+01 rms(prec ) = 0.84127E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -76147.96315476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.09226355 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01207146 eigenvalues EBANDS = -7116.02657260 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.75286791 eV energy without entropy = -954.76493937 energy(sigma->0) = -954.75689173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080479E+03 (-0.4702570E+02) number of electron 560.0000213 magnetization augmentation part 42.2690861 magnetization Broyden mixing: rms(total) = 0.37443E+01 rms(broyden)= 0.37420E+01 rms(prec ) = 0.37774E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1326 1.1326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -77462.57317103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.84740691 PAW double counting = 45764.69429104 -45368.03740766 entropy T*S EENTRO = 0.01159818 eigenvalues EBANDS = -5753.43745069 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.70495421 eV energy without entropy = -846.71655239 energy(sigma->0) = -846.70882027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4456447E+00 (-0.1473745E+01) number of electron 560.0000213 magnetization augmentation part 41.5795595 magnetization Broyden mixing: rms(total) = 0.14554E+01 rms(broyden)= 0.14551E+01 rms(prec ) = 0.14839E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2742 1.2742 1.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -77678.12117746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.91372646 PAW double counting = 65199.67651433 -64802.70108454 entropy T*S EENTRO = 0.01159714 eigenvalues EBANDS = -5548.82866446 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25930949 eV energy without entropy = -846.27090663 energy(sigma->0) = -846.26317520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3581804E+00 (-0.9815563E-01) number of electron 560.0000213 magnetization augmentation part 41.7978537 magnetization Broyden mixing: rms(total) = 0.59906E+00 rms(broyden)= 0.59905E+00 rms(prec ) = 0.61713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5529 1.0824 1.0824 2.4937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -77782.13340809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.77647071 PAW double counting = 74982.65483395 -74585.72854089 entropy T*S EENTRO = 0.01159737 eigenvalues EBANDS = -5448.27186120 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90112912 eV energy without entropy = -845.91272649 energy(sigma->0) = -845.90499491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.7341812E-01 (-0.4312209E-01) number of electron 560.0000213 magnetization augmentation part 41.7206984 magnetization Broyden mixing: rms(total) = 0.86715E-01 rms(broyden)= 0.86672E-01 rms(prec ) = 0.99870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4986 2.5166 1.0360 1.0360 1.4059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -77917.57551401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.70370471 PAW double counting = 82810.22700049 -82413.87688929 entropy T*S EENTRO = 0.01159722 eigenvalues EBANDS = -5318.10738916 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.82771099 eV energy without entropy = -845.83930822 energy(sigma->0) = -845.83157674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.5023991E-02 (-0.7260088E-02) number of electron 560.0000213 magnetization augmentation part 41.6778226 magnetization Broyden mixing: rms(total) = 0.57848E-01 rms(broyden)= 0.57816E-01 rms(prec ) = 0.68837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 2.5600 1.6361 1.0151 1.0151 0.7204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -77946.37260024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29381248 PAW double counting = 82397.28300466 -82000.89369087 entropy T*S EENTRO = 0.01159714 eigenvalues EBANDS = -5289.93458921 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.82268700 eV energy without entropy = -845.83428414 energy(sigma->0) = -845.82655272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.6095080E-02 (-0.6869655E-03) number of electron 560.0000213 magnetization augmentation part 41.6920133 magnetization Broyden mixing: rms(total) = 0.32656E-01 rms(broyden)= 0.32652E-01 rms(prec ) = 0.44625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4858 2.4894 2.2858 1.0369 1.0369 1.0328 1.0328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -77960.86084944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41712564 PAW double counting = 82205.15103238 -81808.67453902 entropy T*S EENTRO = 0.01159721 eigenvalues EBANDS = -5275.65073773 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.81659192 eV energy without entropy = -845.82818914 energy(sigma->0) = -845.82045766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) : 0.6108257E-02 (-0.8279024E-03) number of electron 560.0000213 magnetization augmentation part 41.6915207 magnetization Broyden mixing: rms(total) = 0.12954E-01 rms(broyden)= 0.12940E-01 rms(prec ) = 0.24231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5006 2.9148 2.5082 1.1454 1.1454 0.9223 0.9339 0.9339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -77984.67016211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.58618547 PAW double counting = 81858.76324675 -81462.21333280 entropy T*S EENTRO = 0.01159732 eigenvalues EBANDS = -5252.07779732 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.81048367 eV energy without entropy = -845.82208098 energy(sigma->0) = -845.81434944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.3281038E-03 (-0.5179365E-03) number of electron 560.0000213 magnetization augmentation part 41.6974696 magnetization Broyden mixing: rms(total) = 0.14986E-01 rms(broyden)= 0.14979E-01 rms(prec ) = 0.20317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5097 3.1647 2.5359 1.1500 1.1500 1.1512 1.1512 0.8875 0.8875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -78001.84513463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66903906 PAW double counting = 81774.77839016 -81378.17775556 entropy T*S EENTRO = 0.01159737 eigenvalues EBANDS = -5235.03607100 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.81015556 eV energy without entropy = -845.82175293 energy(sigma->0) = -845.81402135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3078009E-02 (-0.3517128E-03) number of electron 560.0000213 magnetization augmentation part 41.6954514 magnetization Broyden mixing: rms(total) = 0.10776E-01 rms(broyden)= 0.10766E-01 rms(prec ) = 0.14178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6261 3.5851 2.4306 2.4306 1.1081 1.1081 0.9923 0.9923 0.9941 0.9941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -78013.28770064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.71106031 PAW double counting = 81815.13133882 -81418.52954075 entropy T*S EENTRO = 0.01159739 eigenvalues EBANDS = -5223.63976773 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.81323357 eV energy without entropy = -845.82483096 energy(sigma->0) = -845.81709937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.5400733E-02 (-0.1421314E-03) number of electron 560.0000213 magnetization augmentation part 41.6940836 magnetization Broyden mixing: rms(total) = 0.39939E-02 rms(broyden)= 0.39872E-02 rms(prec ) = 0.58137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7495 5.1263 2.7828 2.4813 1.0867 1.0867 1.0969 1.0969 0.9347 0.9015 0.9015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -78025.57235181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74630179 PAW double counting = 81933.41626756 -81536.82252144 entropy T*S EENTRO = 0.01159746 eigenvalues EBANDS = -5211.38770689 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.81863430 eV energy without entropy = -845.83023176 energy(sigma->0) = -845.82250012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2489141E-02 (-0.6740305E-04) number of electron 560.0000213 magnetization augmentation part 41.6914664 magnetization Broyden mixing: rms(total) = 0.40411E-02 rms(broyden)= 0.40387E-02 rms(prec ) = 0.46965E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6922 5.4371 2.7557 2.4812 1.0580 1.0580 0.9545 0.9545 1.0331 1.0331 0.9246 0.9246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -78030.76605168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75952072 PAW double counting = 81937.45390354 -81540.86596861 entropy T*S EENTRO = 0.01159749 eigenvalues EBANDS = -5206.20390394 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.82112344 eV energy without entropy = -845.83272094 energy(sigma->0) = -845.82498928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.9790974E-03 (-0.1345832E-04) number of electron 560.0000213 magnetization augmentation part 41.6923915 magnetization Broyden mixing: rms(total) = 0.23952E-02 rms(broyden)= 0.23943E-02 rms(prec ) = 0.29722E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7615 5.8712 2.7369 2.4709 1.4936 1.4936 1.1014 1.1014 0.9053 0.9771 0.9771 1.0045 1.0045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -78031.42752410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75223692 PAW double counting = 81925.02220012 -81528.43235928 entropy T*S EENTRO = 0.01159749 eigenvalues EBANDS = -5205.53803273 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.82210254 eV energy without entropy = -845.83370003 energy(sigma->0) = -845.82596837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2868 total energy-change (2. order) :-0.1135920E-02 (-0.5454119E-05) number of electron 560.0000213 magnetization augmentation part 41.6924090 magnetization Broyden mixing: rms(total) = 0.11698E-02 rms(broyden)= 0.11691E-02 rms(prec ) = 0.15984E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8616 7.1025 3.1438 2.5190 2.2761 0.9631 0.9631 1.1669 1.1669 1.0059 1.0059 1.0108 1.0108 0.8662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -78032.18386181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74915435 PAW double counting = 81914.69029009 -81518.10205684 entropy T*S EENTRO = 0.01159749 eigenvalues EBANDS = -5204.77814078 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.82323846 eV energy without entropy = -845.83483595 energy(sigma->0) = -845.82710429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2463 total energy-change (2. order) :-0.6465756E-03 (-0.3013090E-05) number of electron 560.0000213 magnetization augmentation part 41.6925389 magnetization Broyden mixing: rms(total) = 0.10183E-02 rms(broyden)= 0.10180E-02 rms(prec ) = 0.11785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8599 7.3454 3.2165 2.4811 2.4251 1.2976 1.2976 1.0065 1.0065 1.0447 1.0447 0.9077 0.9077 1.0289 1.0289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -78032.70822656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74506795 PAW double counting = 81911.50926262 -81514.92220466 entropy T*S EENTRO = 0.01159750 eigenvalues EBANDS = -5204.24916092 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.82388504 eV energy without entropy = -845.83548254 energy(sigma->0) = -845.82775087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2490 total energy-change (2. order) :-0.1587350E-03 (-0.2726410E-05) number of electron 560.0000213 magnetization augmentation part 41.6924926 magnetization Broyden mixing: rms(total) = 0.68875E-03 rms(broyden)= 0.68785E-03 rms(prec ) = 0.78649E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8367 7.5689 3.3522 2.6126 2.4544 1.1206 1.1206 1.2181 1.2181 1.0878 1.0878 0.9225 0.9398 0.9398 0.9537 0.9537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -78032.74489568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74586937 PAW double counting = 81909.79018186 -81513.20267977 entropy T*S EENTRO = 0.01159751 eigenvalues EBANDS = -5204.21389609 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.82404377 eV energy without entropy = -845.83564128 energy(sigma->0) = -845.82790961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.7277281E-04 (-0.5263331E-06) number of electron 560.0000213 magnetization augmentation part 41.6925979 magnetization Broyden mixing: rms(total) = 0.38326E-03 rms(broyden)= 0.38308E-03 rms(prec ) = 0.45445E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8827 7.8375 3.8201 2.7037 2.4826 1.5534 1.5534 1.1162 1.1162 0.9987 0.9987 1.1063 1.1063 0.9420 0.9420 0.9897 0.8567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -78032.73816808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74524360 PAW double counting = 81908.93510294 -81512.34697814 entropy T*S EENTRO = 0.01159750 eigenvalues EBANDS = -5204.22069340 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.82411655 eV energy without entropy = -845.83571405 energy(sigma->0) = -845.82798238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.5186789E-04 (-0.5054997E-06) number of electron 560.0000213 magnetization augmentation part 41.6925605 magnetization Broyden mixing: rms(total) = 0.27543E-03 rms(broyden)= 0.27517E-03 rms(prec ) = 0.30899E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8933 8.1315 4.3670 2.8530 2.4895 1.5851 1.3847 1.3847 1.0672 1.0672 0.9780 0.9780 1.1394 1.0256 1.0256 0.9156 0.8968 0.8968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -78032.75291881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74609182 PAW double counting = 81909.28027446 -81512.69175358 entropy T*S EENTRO = 0.01159751 eigenvalues EBANDS = -5204.20723883 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.82416841 eV energy without entropy = -845.83576592 energy(sigma->0) = -845.82803425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.1078682E-04 (-0.2663590E-06) number of electron 560.0000213 magnetization augmentation part 41.6925132 magnetization Broyden mixing: rms(total) = 0.32246E-03 rms(broyden)= 0.32240E-03 rms(prec ) = 0.34410E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8869 8.1539 4.5940 2.9086 2.5142 2.0432 1.1950 1.1950 1.3398 1.3398 0.9918 0.9918 1.0575 1.0575 1.0477 1.0477 0.8755 0.8755 0.7355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -78032.75695710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74681573 PAW double counting = 81909.73448982 -81513.14586348 entropy T*S EENTRO = 0.01159751 eigenvalues EBANDS = -5204.20404071 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.82417920 eV energy without entropy = -845.83577671 energy(sigma->0) = -845.82804504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.3904956E-05 (-0.1195210E-06) number of electron 560.0000213 magnetization augmentation part 41.6925132 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.07260804 -Hartree energ DENC = -78032.74955001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74699836 PAW double counting = 81910.24755887 -81513.65890175 entropy T*S EENTRO = 0.01159751 eigenvalues EBANDS = -5204.21166512 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.82418311 eV energy without entropy = -845.83578061 energy(sigma->0) = -845.82804894 -------------------------------------------------------------------------------------------------------- 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 -90.1758 2 -90.2235 3 -90.0029 4 -89.9892 5 -89.9234 6 -90.2020 7 -90.2712 8 -90.0752 9 -90.1730 10 -90.1599 11 -89.9685 12 -90.2667 13 -90.1920 14 -90.1168 15 -90.3151 16 -90.2026 17 -90.9200 18 -90.0023 19 -90.1956 20 -90.1715 21 -90.2074 22 -90.1140 23 -90.1035 24 -90.3336 25 -89.9867 26 -90.3981 27 -90.1697 28 -91.0226 29 -90.5559 30 -90.3821 31 -90.3048 32 -75.5055 33 -76.1534 34 -76.1032 35 -75.8019 36 -76.5191 37 -75.9612 38 -76.0993 39 -75.8891 40 -76.0699 41 -76.0344 42 -76.0769 43 -75.5129 44 -76.0887 45 -76.0681 46 -76.0949 47 -76.4286 48 -75.5309 49 -75.8591 50 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-.790E-04 -.275E-04 0.535E+02 -.624E+02 -.187E+03 -.552E+02 0.647E+02 0.192E+03 0.148E+01 -.250E+01 -.585E+01 0.356E-04 -.107E-03 -.140E-03 ----------------------------------------------------------------------------------------------- -.996E+02 -.762E+02 0.453E+02 0.113E-11 0.117E-11 0.449E-11 0.997E+02 0.763E+02 -.453E+02 0.233E-02 -.452E-02 0.340E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.21358 1.26639 9.04507 0.003443 0.101065 0.173450 3.60745 1.20693 7.19747 -0.071580 -0.053057 0.028342 2.95955 0.86623 14.26848 0.003624 0.052790 0.113028 0.94443 3.87244 3.50819 -0.012431 -0.034976 0.071447 0.87618 3.72096 10.83849 0.132953 0.451016 -0.224327 3.39064 3.61268 5.35788 -0.004865 0.013325 0.016487 3.35221 3.40493 12.60220 -0.074457 -0.261130 -0.473551 1.22142 6.14950 8.95038 -0.104319 -0.201100 0.290995 3.66488 6.08197 7.18600 -0.020865 0.002880 0.135959 3.14259 5.79707 14.43334 0.202122 0.124981 0.512226 1.07195 8.73013 3.43572 0.002589 -0.001249 0.068397 0.82611 8.53496 10.86184 0.273058 -0.159944 0.023890 3.47007 8.49364 5.35472 -0.005461 -0.039441 0.012769 3.33934 8.18754 12.62741 0.004824 0.130264 -0.005667 6.05402 1.68671 9.06180 0.024386 -0.033412 -0.109700 8.43817 0.96283 7.22206 0.075451 -0.015103 -0.005334 7.91143 1.19075 14.45737 -0.030409 0.079578 0.014563 5.77992 3.59475 3.48153 0.052119 -0.015636 0.083076 5.81259 4.13731 10.80144 -0.216992 0.793723 -0.104756 8.21829 3.38571 5.37797 0.024126 0.037432 0.014256 8.13912 3.44323 12.56108 -0.058628 -0.008878 0.008351 6.12592 6.61369 9.02469 -0.052534 -0.059590 0.196491 8.50051 5.89070 7.14882 0.061667 0.032822 0.116509 7.87982 6.37948 15.28313 0.465706 0.220561 0.068774 5.85112 8.47203 3.45956 0.038586 0.000913 0.098141 5.71534 9.01134 10.85393 0.439958 -0.646666 0.665346 8.31669 8.28469 5.30648 -0.000407 0.006306 -0.010607 8.16469 8.33486 12.77438 -0.040134 -0.088244 0.069517 9.39567 3.77858 15.24927 -0.118180 -0.002566 0.067124 5.27894 2.19593 15.27953 -0.078041 -0.076884 -0.117815 5.59479 5.04276 16.76112 0.652710 -0.259860 0.627685 0.66226 0.16681 2.42295 -0.009881 -0.009799 -0.017767 0.75887 0.29854 10.27441 -0.104420 0.004221 -0.089003 2.90234 2.36454 6.28998 0.000921 0.031948 -0.013011 2.94779 1.83889 12.94726 -0.009713 -0.072115 0.111743 1.46938 2.63659 2.52250 0.011069 0.027199 -0.025296 1.48663 2.71351 9.72389 -0.031393 -0.170077 -0.122600 4.03951 4.78911 6.27773 0.019949 -0.096884 -0.053803 3.48443 4.29274 13.97058 -0.028914 -0.002619 0.005603 4.49760 3.02877 4.31449 0.047096 -0.020087 -0.037174 4.33448 3.67200 11.26242 -0.481770 -0.613227 1.440222 2.13493 4.26225 4.55615 -0.059559 0.022756 -0.027383 1.90958 3.96731 12.04222 -0.036385 0.036560 -0.052152 2.56977 0.70314 8.34894 0.046521 -0.007257 -0.064615 1.47130 0.69940 14.92853 0.078904 -0.018433 -0.059722 0.10127 1.42851 7.87645 -0.054253 0.018899 -0.073344 8.73480 2.24854 15.42276 -0.008860 0.023495 -0.009377 0.45962 5.08884 2.57202 -0.005386 0.001833 -0.011043 0.65559 5.15467 10.10537 -0.244733 0.165265 -0.452501 2.96912 7.25033 6.28584 -0.016486 0.071130 -0.054934 3.68489 6.71890 13.20507 0.016947 -0.105505 -0.043695 1.58035 7.44972 2.50044 0.008889 -0.017345 -0.022190 1.36834 7.60243 9.65692 -0.024841 0.099218 -0.014270 4.07443 9.68731 6.28742 0.019959 -0.054901 -0.026338 3.64673 9.19694 13.85772 -0.013153 0.140309 0.054998 4.60886 7.90561 4.34981 0.035763 0.002927 -0.021963 4.25067 8.49844 11.33230 0.318482 0.073864 -0.325926 2.24022 9.12930 4.50392 -0.044693 0.024392 -0.023121 1.79365 8.42393 12.17221 -0.084401 -0.027618 -0.040094 2.66471 5.64461 8.39878 0.073502 0.024046 -0.108210 0.24468 6.27738 7.66230 -0.029601 0.058848 -0.113228 8.98714 5.25927 15.90014 -0.160384 -0.172943 -0.060079 5.40179 9.64412 2.45033 0.004671 -0.011683 -0.027244 5.57307 0.80063 10.34514 0.079533 -0.050141 0.202988 7.93010 1.91788 6.01076 -0.029057 0.046401 -0.008195 7.63654 1.95400 13.02532 -0.057660 -0.019640 0.057349 6.30340 2.32626 2.53849 -0.014809 0.012282 -0.021335 6.38445 3.18246 9.61212 0.076514 -0.083209 0.127602 8.53081 4.35370 6.64493 -0.011016 -0.110765 -0.081810 8.96271 4.17949 13.72774 0.013343 0.016740 0.003851 9.46665 3.22759 4.35691 0.077434 -0.024589 -0.048163 9.18737 3.20005 11.41404 1.242526 -0.305665 -1.876605 6.94432 3.96806 4.55966 -0.068581 0.016979 -0.034368 6.85087 4.25324 12.05259 -0.022843 0.017453 -0.013367 7.35881 0.96868 8.43178 -0.066404 0.018358 0.028762 6.48377 0.99825 15.26470 0.005919 0.394398 0.166138 4.91743 1.83061 7.91856 0.042358 0.005850 0.030651 3.84871 1.45174 15.52014 -0.127143 0.078385 0.042288 5.36508 4.78358 2.47861 -0.009107 0.012357 -0.048460 5.69316 5.66081 10.26478 -0.183114 0.092838 -0.373888 8.01512 6.79763 5.89224 -0.032797 0.059693 -0.043619 8.10830 6.98715 13.73860 -0.232832 0.032382 -0.029131 6.34351 7.18914 2.52059 0.008441 0.004394 -0.024937 6.28342 8.11344 9.62901 -0.016318 0.090996 -0.109848 8.63301 9.22321 6.59846 0.007836 -0.051244 -0.030225 8.63207 9.53621 13.90655 -0.183968 0.063609 0.104323 9.56397 8.15141 4.28599 0.085917 -0.022859 -0.035412 9.09184 8.09275 11.38789 -0.762198 0.291590 1.815599 7.04670 8.88143 4.49138 -0.084463 0.044939 -0.052120 6.72655 8.84174 12.16352 -0.009976 -0.029408 0.013073 7.52852 6.07982 8.43060 -0.001242 -0.015038 -0.055984 6.42342 5.69232 15.45657 0.033282 0.259148 -0.025152 5.03364 6.65883 7.83177 -0.024230 0.016442 -0.094009 3.99889 5.92588 15.88596 -0.410670 -0.230007 -0.731543 5.35945 3.46252 16.27789 -0.327546 -0.311564 -0.055175 5.27313 2.63256 13.67873 -0.035332 0.265921 -0.044390 8.08489 7.59277 16.36764 0.070385 0.144540 0.136283 1.17991 3.56787 15.76472 -0.033712 0.079593 -0.007042 1.61584 6.30681 14.68229 0.116613 -0.002167 0.161498 6.73375 4.71393 17.96604 0.297320 -0.238973 -0.143958 4.64878 5.85162 17.96088 -0.963501 0.059078 -1.216461 0.96997 1.11061 2.51920 0.001733 -0.016854 -0.004135 1.91101 2.92067 1.70578 0.006028 -0.016203 0.010438 0.89969 5.98315 2.57297 0.006373 0.001703 0.002025 2.01151 7.69841 1.66639 -0.002077 -0.010648 0.027961 5.73694 0.83651 2.53741 0.005189 -0.011876 -0.019391 6.67964 2.59178 1.68331 0.003698 -0.011275 0.011483 5.73957 5.70577 2.54378 0.014433 0.012319 0.001100 6.73312 7.44186 1.66745 0.009471 -0.017459 0.021011 5.98205 2.22319 13.13140 -0.066672 -0.010972 0.135525 0.78761 0.14340 14.50040 0.068527 0.062463 0.030434 7.48938 8.35441 16.28319 -0.017841 0.070981 0.033543 1.44607 2.62440 15.80165 -0.033061 0.034853 -0.022057 1.12322 5.98429 15.46183 -0.035473 0.032709 -0.045704 7.59189 5.15018 17.97708 0.292379 0.123861 -0.161356 4.89717 5.89270 18.87430 0.752269 -0.231476 0.913411 3.76133 6.31261 16.80467 -0.255745 -0.157560 -0.667043 ----------------------------------------------------------------------------------- total drift: 0.051766 0.055838 0.017911 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.8241831052 eV energy without entropy= -845.8357806117 energy(sigma->0) = -845.82804894 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.629 0.981 0.498 2.108 4 0.627 0.982 0.503 2.113 5 0.622 0.991 0.525 2.137 6 0.619 0.975 0.509 2.103 7 0.603 0.919 0.465 1.987 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.624 0.969 0.488 2.082 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.516 2.117 13 0.619 0.975 0.508 2.102 14 0.626 0.997 0.527 2.150 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.943 0.467 2.029 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 0.560 2.232 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.937 0.462 2.017 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 0.598 0.887 0.428 1.914 29 0.622 0.953 0.471 2.045 30 0.618 0.951 0.476 2.045 31 0.587 0.874 0.430 1.892 32 1.238 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 2.977 0.006 4.219 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.237 3.000 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.235 2.972 0.005 4.212 42 1.234 2.991 0.005 4.230 43 1.236 3.001 0.006 4.243 44 1.235 2.991 0.006 4.232 45 1.239 2.968 0.010 4.216 46 1.230 3.005 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.237 2.994 0.006 4.236 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.989 0.007 4.237 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 4.230 61 1.233 3.001 0.005 4.240 62 1.241 2.945 0.006 4.192 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.232 65 1.234 2.997 0.006 4.237 66 1.242 2.989 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.998 0.007 4.246 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 1.237 2.998 0.006 4.241 75 1.232 3.004 0.005 4.241 76 1.241 2.940 0.006 4.188 77 1.231 3.005 0.005 4.241 78 1.242 2.972 0.007 4.221 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.228 2.961 0.004 4.194 83 1.238 2.972 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.945 0.005 4.183 87 1.229 3.009 0.004 4.242 88 1.238 2.957 0.006 4.201 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.212 91 1.231 3.007 0.005 4.244 92 1.240 2.973 0.006 4.219 93 1.231 3.007 0.005 4.242 94 1.234 2.977 0.007 4.218 95 1.226 2.989 0.004 4.219 96 1.243 2.982 0.010 4.235 97 1.244 2.956 0.011 4.211 98 1.245 2.957 0.011 4.212 99 1.244 2.960 0.010 4.215 100 1.242 2.959 0.010 4.211 101 1.239 2.974 0.010 4.223 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.153 111 0.147 0.006 0.000 0.153 112 0.153 0.006 0.000 0.160 113 0.147 0.006 0.000 0.153 114 0.149 0.006 0.000 0.155 115 0.156 0.006 0.000 0.163 116 0.160 0.006 0.000 0.167 117 0.130 0.006 0.000 0.136 -------------------------------------------------- tot 108.05 239.16 16.01 363.21 total amount of memory used by VASP MPI-rank0 426137. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12071. 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): 1081.675 User time (sec): 891.797 System time (sec): 189.878 Elapsed time (sec): 1081.979 Maximum memory used (kb): 941352. Average memory used (kb): N/A Minor page faults: 306154 Major page faults: 0 Voluntary context switches: 23177