./iterations/neb0_image06_iter64_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 18:54:06 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.089 0.609- 55 1.63 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 1.59 37 1.62 49 1.63 72 1.63 6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.346 0.536- 43 1.64 39 1.64 35 1.65 41 1.67 8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.322 0.593 0.615- 39 1.61 51 1.63 99 1.64 94 1.66 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 0.841 0.539- 57 1.62 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 0.809 0.125 0.618- 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 0.354 0.536- 72 1.58 74 1.61 70 1.61 66 1.64 22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.812 0.659 0.654- 92 1.62 97 1.64 82 1.67 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 0.836 0.856 0.546- 90 1.64 82 1.65 88 1.70 86 1.72 29 0.963 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.67 30 0.538 0.228 0.652- 95 1.60 78 1.63 96 1.66 76 1.68 31 0.578 0.514 0.716- 95 1.66 100 1.66 92 1.68 101 1.71 94 2.08 32 0.068 0.017 0.103- 102 1.00 11 1.61 33 0.078 0.031 0.439- 12 1.62 1 1.63 34 0.298 0.243 0.268- 2 1.63 6 1.63 35 0.302 0.185 0.552- 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 0.353 0.438 0.594- 10 1.61 7 1.64 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.67 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 0.407 0.514- 5 1.59 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.150 0.072 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.898 0.231 0.659- 17 1.65 29 1.67 48 0.047 0.522 0.110- 104 1.00 4 1.61 49 0.067 0.529 0.431- 5 1.63 8 1.63 50 0.305 0.744 0.268- 9 1.63 13 1.63 51 0.377 0.688 0.562- 14 1.62 10 1.63 52 0.162 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.780 0.412- 12 1.62 8 1.62 54 0.418 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.945 0.592- 14 1.62 3 1.63 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.62 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.184 0.865 0.520- 14 1.63 12 1.63 60 0.273 0.579 0.358- 8 1.63 9 1.63 61 0.025 0.644 0.327- 23 1.62 8 1.62 62 0.921 0.541 0.679- 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 0.782 0.202 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 0.920 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 1.58 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.438 0.514- 21 1.61 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.664 0.110 0.653- 17 1.65 30 1.68 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.391 0.152 0.662- 30 1.63 3 1.64 79 0.551 0.491 0.106- 108 1.00 18 1.61 80 0.584 0.581 0.438- 19 1.62 22 1.62 81 0.823 0.698 0.252- 23 1.62 27 1.63 82 0.829 0.719 0.588- 28 1.65 24 1.67 83 0.651 0.738 0.108- 109 0.97 25 1.66 84 0.645 0.833 0.411- 26 1.62 22 1.62 85 0.886 0.947 0.282- 16 1.62 27 1.63 86 0.879 0.979 0.595- 17 1.66 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.70 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.662 0.590 0.662- 24 1.62 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.410 0.601 0.675- 117 0.99 10 1.66 31 2.08 95 0.548 0.353 0.696- 30 1.60 31 1.66 96 0.540 0.275 0.584- 110 0.98 30 1.66 97 0.837 0.785 0.699- 112 0.97 24 1.64 98 0.120 0.369 0.673- 113 0.98 29 1.63 99 0.168 0.651 0.628- 114 0.98 10 1.64 100 0.699 0.486 0.765- 115 0.96 31 1.66 101 0.470 0.583 0.766- 116 0.97 31 1.71 102 0.100 0.114 0.108- 32 1.00 103 0.196 0.300 0.073- 36 0.97 104 0.092 0.614 0.110- 48 1.00 105 0.206 0.790 0.071- 52 0.97 106 0.589 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.589 0.586 0.109- 79 1.00 109 0.691 0.764 0.071- 83 0.97 110 0.611 0.229 0.562- 96 0.98 111 0.080 0.015 0.619- 45 0.98 112 0.771 0.860 0.696- 97 0.97 113 0.148 0.272 0.674- 98 0.98 114 0.118 0.613 0.661- 99 0.98 115 0.787 0.531 0.762- 100 0.96 116 0.515 0.605 0.802- 101 0.97 117 0.379 0.645 0.712- 94 0.99 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.124541830 0.129961410 0.386084840 0.370210980 0.123859960 0.307220580 0.301921980 0.088833050 0.609120090 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342152280 0.345723010 0.536212500 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.322247640 0.592996610 0.614659550 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342347180 0.840778370 0.539069910 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.808982320 0.124905840 0.617992790 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834793660 0.353669380 0.536187090 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.812052950 0.659315870 0.653927680 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.836387260 0.855513900 0.545783860 0.962859500 0.389004820 0.651199210 0.537793770 0.227861190 0.652261480 0.578230190 0.513737280 0.716451970 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.301569570 0.185380470 0.551720560 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.352606310 0.438267770 0.594407930 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195412780 0.406791210 0.513523320 0.263719420 0.072158670 0.356370560 0.150021560 0.072030950 0.637423480 0.010392970 0.146599630 0.336202620 0.897681540 0.231224770 0.658505630 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.377391630 0.688298870 0.562335890 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374857580 0.944631540 0.591598860 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183642920 0.864520400 0.519655290 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.921372670 0.540543480 0.679143370 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.781689190 0.201546230 0.556474550 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.920083120 0.429156620 0.585952730 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703132870 0.437529110 0.514253720 0.755190000 0.099409530 0.359906590 0.663652460 0.110335380 0.653272200 0.504645980 0.187864810 0.338000330 0.391195530 0.151856990 0.662176210 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.829220470 0.718901710 0.587531230 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.878917260 0.979300590 0.595119780 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689590440 0.907237980 0.519196110 0.772605710 0.623934630 0.359856240 0.661956690 0.589724510 0.662428880 0.516571310 0.683355240 0.334295690 0.410051140 0.601047530 0.675481720 0.548095810 0.353414330 0.696249380 0.540056640 0.275110690 0.584373270 0.836803940 0.785351240 0.699456040 0.120056220 0.368957070 0.672872830 0.168121660 0.651189780 0.628311230 0.699169350 0.486144100 0.765228610 0.469968130 0.583230200 0.766144270 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 0.611288220 0.228676050 0.561738690 0.080266620 0.015156980 0.619071800 0.771219940 0.860271960 0.696499550 0.147886890 0.272296800 0.674221190 0.118407120 0.612726460 0.660795100 0.786590090 0.531405480 0.762280120 0.515201080 0.604643980 0.801892050 0.379177970 0.644786510 0.711545770 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 0.30192198 0.08883305 0.60912009 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34215228 0.34572301 0.53621250 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32224764 0.59299661 0.61465955 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34234718 0.84077837 0.53906991 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.80898232 0.12490584 0.61799279 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83479366 0.35366938 0.53618709 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81205295 0.65931587 0.65392768 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83638726 0.85551390 0.54578386 0.96285950 0.38900482 0.65119921 0.53779377 0.22786119 0.65226148 0.57823019 0.51373728 0.71645197 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30156957 0.18538047 0.55172056 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35260631 0.43826777 0.59440793 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19541278 0.40679121 0.51352332 0.26371942 0.07215867 0.35637056 0.15002156 0.07203095 0.63742348 0.01039297 0.14659963 0.33620262 0.89768154 0.23122477 0.65850563 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37739163 0.68829887 0.56233589 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37485758 0.94463154 0.59159886 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18364292 0.86452040 0.51965529 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92137267 0.54054348 0.67914337 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78168919 0.20154623 0.55647455 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.92008312 0.42915662 0.58595273 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70313287 0.43752911 0.51425372 0.75519000 0.09940953 0.35990659 0.66365246 0.11033538 0.65327220 0.50464598 0.18786481 0.33800033 0.39119553 0.15185699 0.66217621 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82922047 0.71890171 0.58753123 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.87891726 0.97930059 0.59511978 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68959044 0.90723798 0.51919611 0.77260571 0.62393463 0.35985624 0.66195669 0.58972451 0.66242888 0.51657131 0.68335524 0.33429569 0.41005114 0.60104753 0.67548172 0.54809581 0.35341433 0.69624938 0.54005664 0.27511069 0.58437327 0.83680394 0.78535124 0.69945604 0.12005622 0.36895707 0.67287283 0.16812166 0.65118978 0.62831123 0.69916935 0.48614410 0.76522861 0.46996813 0.58323020 0.76614427 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 0.61128822 0.22867605 0.56173869 0.08026662 0.01515698 0.61907180 0.77121994 0.86027196 0.69649955 0.14788689 0.27229680 0.67422119 0.11840712 0.61272646 0.66079510 0.78659009 0.53140548 0.76228012 0.51520108 0.60464398 0.80189205 0.37917797 0.64478651 0.71154577 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.94202439 0.86561767 14.27027055 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33404131 3.36883564 12.56221486 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.14008412 5.77834873 14.40004725 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33594047 8.19281349 12.62915735 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.88298260 1.21712247 14.47813733 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13449656 3.44626761 12.56161956 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.91290380 6.42458482 15.32000843 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15002511 8.33640121 12.78644962 9.38241108 3.79058745 15.25608671 5.24043459 2.22035235 15.28097323 5.63446001 5.00602045 16.78480749 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.93859039 1.80640662 12.92553273 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.43590872 4.27062140 13.92559877 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90416466 3.96390372 12.03066001 2.56976642 0.70313717 8.34893544 1.46185809 0.70189263 14.93335331 0.10127243 1.42851371 7.87644740 8.74729618 2.25312815 15.42725918 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.67742481 6.70700444 13.17422528 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.65273221 9.20479201 13.85978878 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78947538 8.42416342 12.17431784 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.97815014 5.26722864 15.91075355 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.61702961 1.96393096 13.03690769 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96558435 4.18183944 13.72751305 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85155169 4.26342366 12.04777159 7.35881302 0.96867827 8.43177642 6.46684194 1.07514325 15.30465205 4.91743192 1.83061483 7.91856357 3.81193443 1.47974310 15.51325235 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.08018961 7.00520831 13.76449365 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.56445103 9.54261833 13.94227577 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.71958992 8.84041719 12.16356032 7.52851727 6.07981869 8.43059684 6.45031781 5.74646434 15.51917182 5.03363615 6.65883213 7.83177245 3.99566952 5.85679947 15.82496958 5.34082096 3.44378232 16.31150767 5.26248472 2.68076660 13.69050997 8.15408537 7.65271379 16.38663228 1.16986623 3.59523576 15.76384934 1.63823125 6.34540160 14.71987444 6.81292988 4.73714368 17.92753100 4.57951985 5.68318170 17.94898279 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 5.95658803 2.22829261 13.16023427 0.78214363 0.14769446 14.50341603 7.51501389 8.38276527 16.31736858 1.44105718 2.65334715 15.79543829 1.15379687 5.97060270 15.48089615 7.66478555 5.17818505 17.85845472 5.02028419 5.89184443 18.78647034 3.69483148 6.28300609 16.66986660 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426127. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12061. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4239997E+04 (-0.2386335E+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 = 46002.06916586 -Hartree energ DENC = -76108.29924648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.29013510 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00531829 eigenvalues EBANDS = -1927.11755292 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4239.99709966 eV energy without entropy = 4240.00241795 energy(sigma->0) = 4239.99887243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4667143E+04 (-0.4569595E+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 = 46002.06916586 -Hartree energ DENC = -76108.29924648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.29013510 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02700138 eigenvalues EBANDS = -6594.29309044 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.14611818 eV energy without entropy = -427.17311956 energy(sigma->0) = -427.15511864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5152992E+03 (-0.5130495E+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 = 46002.06916586 -Hartree energ DENC = -76108.29924648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.29013510 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08110097 eigenvalues EBANDS = -7109.64638265 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.44531080 eV energy without entropy = -942.52641177 energy(sigma->0) = -942.47234446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1233077E+02 (-0.1228453E+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 = 46002.06916586 -Hartree energ DENC = -76108.29924648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.29013510 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08627225 eigenvalues EBANDS = -7121.98232868 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.77608555 eV energy without entropy = -954.86235781 energy(sigma->0) = -954.80484297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4044470E+00 (-0.4039092E+00) number of electron 560.0000194 magnetization augmentation part 51.9062875 magnetization Broyden mixing: rms(total) = 0.81154E+01 rms(broyden)= 0.81098E+01 rms(prec ) = 0.84275E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -76108.29924648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.29013510 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.08363034 eigenvalues EBANDS = -7122.38413379 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.18053257 eV energy without entropy = -955.26416291 energy(sigma->0) = -955.20840935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1080579E+03 (-0.4700467E+02) number of electron 560.0000165 magnetization augmentation part 42.2757835 magnetization Broyden mixing: rms(total) = 0.37528E+01 rms(broyden)= 0.37505E+01 rms(prec ) = 0.37866E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1335 1.1335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77428.05535266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.08608448 PAW double counting = 45848.14655740 -45451.51475928 entropy T*S EENTRO = 0.12171019 eigenvalues EBANDS = -5754.69322517 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12264820 eV energy without entropy = -847.24435839 energy(sigma->0) = -847.16321826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.5063780E+00 (-0.1533532E+01) number of electron 560.0000161 magnetization augmentation part 41.5863699 magnetization Broyden mixing: rms(total) = 0.14708E+01 rms(broyden)= 0.14705E+01 rms(prec ) = 0.14989E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2843 1.2843 1.2843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77646.59849684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.23431606 PAW double counting = 65379.31851208 -64982.39242244 entropy T*S EENTRO = 0.01161583 eigenvalues EBANDS = -5546.97613175 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.61627021 eV energy without entropy = -846.62788604 energy(sigma->0) = -846.62014215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3418097E+00 (-0.1191947E+00) number of electron 560.0000162 magnetization augmentation part 41.7879525 magnetization Broyden mixing: rms(total) = 0.58745E+00 rms(broyden)= 0.58743E+00 rms(prec ) = 0.60539E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5529 1.0939 1.0939 2.4710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77749.99124510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.31067484 PAW double counting = 75699.45328928 -75302.54217715 entropy T*S EENTRO = 0.01160068 eigenvalues EBANDS = -5447.30293992 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27446053 eV energy without entropy = -846.28606121 energy(sigma->0) = -846.27832742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.6665476E-01 (-0.5239312E-01) number of electron 560.0000162 magnetization augmentation part 41.7290424 magnetization Broyden mixing: rms(total) = 0.98756E-01 rms(broyden)= 0.98692E-01 rms(prec ) = 0.11049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 2.5037 1.2130 1.0981 0.9260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77876.95602644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.96739005 PAW double counting = 83188.50713411 -82792.15155418 entropy T*S EENTRO = 0.01166067 eigenvalues EBANDS = -5325.37274683 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20780577 eV energy without entropy = -846.21946644 energy(sigma->0) = -846.21169266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.5053405E-02 (-0.6221926E-02) number of electron 560.0000162 magnetization augmentation part 41.6937757 magnetization Broyden mixing: rms(total) = 0.67868E-01 rms(broyden)= 0.67851E-01 rms(prec ) = 0.78050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 2.5670 1.4820 0.9562 0.9562 1.0244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77899.79422033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.51733231 PAW double counting = 82882.86964390 -82486.51348500 entropy T*S EENTRO = 0.01160971 eigenvalues EBANDS = -5303.07996980 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20275237 eV energy without entropy = -846.21436208 energy(sigma->0) = -846.20662227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.6186686E-02 (-0.1680941E-02) number of electron 560.0000162 magnetization augmentation part 41.6973018 magnetization Broyden mixing: rms(total) = 0.34448E-01 rms(broyden)= 0.34438E-01 rms(prec ) = 0.45363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4343 2.5304 2.0511 1.0085 1.0085 1.0037 1.0037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77918.72360357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77823261 PAW double counting = 82629.29725401 -82232.85611304 entropy T*S EENTRO = 0.01160667 eigenvalues EBANDS = -5284.49027921 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19656568 eV energy without entropy = -846.20817235 energy(sigma->0) = -846.20043457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3878453E-02 (-0.3736033E-03) number of electron 560.0000162 magnetization augmentation part 41.6946447 magnetization Broyden mixing: rms(total) = 0.13742E-01 rms(broyden)= 0.13737E-01 rms(prec ) = 0.26040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 2.9093 2.4978 1.1628 1.1628 0.9285 0.9895 0.9895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77935.68437811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91004567 PAW double counting = 82298.87843951 -81902.38220080 entropy T*S EENTRO = 0.01161156 eigenvalues EBANDS = -5267.71254191 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19268723 eV energy without entropy = -846.20429879 energy(sigma->0) = -846.19655775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.6389401E-03 (-0.4935117E-03) number of electron 560.0000162 magnetization augmentation part 41.6982492 magnetization Broyden mixing: rms(total) = 0.12478E-01 rms(broyden)= 0.12471E-01 rms(prec ) = 0.18486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 2.8638 2.5792 1.6553 1.0592 1.0592 0.9540 1.0274 1.0274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77956.29457728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03224484 PAW double counting = 82135.71182536 -81739.15646849 entropy T*S EENTRO = 0.01161828 eigenvalues EBANDS = -5247.28302785 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19204829 eV energy without entropy = -846.20366657 energy(sigma->0) = -846.19592105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4746672E-02 (-0.3618107E-03) number of electron 560.0000162 magnetization augmentation part 41.6973405 magnetization Broyden mixing: rms(total) = 0.65001E-02 rms(broyden)= 0.64869E-02 rms(prec ) = 0.10002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6156 3.5107 2.6684 2.1986 1.0078 1.0078 1.1428 1.1428 1.0342 0.8269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77970.78647564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06706493 PAW double counting = 82222.47693864 -81825.93118197 entropy T*S EENTRO = 0.01162503 eigenvalues EBANDS = -5232.82110280 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19679496 eV energy without entropy = -846.20841999 energy(sigma->0) = -846.20066997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3859801E-02 (-0.9639335E-04) number of electron 560.0000162 magnetization augmentation part 41.6950984 magnetization Broyden mixing: rms(total) = 0.46794E-02 rms(broyden)= 0.46760E-02 rms(prec ) = 0.61738E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6726 4.3706 2.6595 2.3547 1.1417 1.1417 0.9307 1.0322 1.0322 1.0314 1.0314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77980.26921778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10856061 PAW double counting = 82249.30968156 -81852.76704530 entropy T*S EENTRO = 0.01163413 eigenvalues EBANDS = -5223.38060483 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20065476 eV energy without entropy = -846.21228889 energy(sigma->0) = -846.20453280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1834068E-02 (-0.2266894E-04) number of electron 560.0000162 magnetization augmentation part 41.6960679 magnetization Broyden mixing: rms(total) = 0.34621E-02 rms(broyden)= 0.34609E-02 rms(prec ) = 0.43580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7522 5.1423 2.7854 2.4204 1.3377 1.3377 1.1816 1.1816 1.0571 1.0571 0.9518 0.8214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77983.68119080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10979360 PAW double counting = 82260.92495561 -81864.37967752 entropy T*S EENTRO = 0.01163698 eigenvalues EBANDS = -5219.97434356 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20248883 eV energy without entropy = -846.21412581 energy(sigma->0) = -846.20636782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2823 total energy-change (2. order) :-0.1857424E-02 (-0.9561898E-05) number of electron 560.0000162 magnetization augmentation part 41.6952684 magnetization Broyden mixing: rms(total) = 0.16936E-02 rms(broyden)= 0.16925E-02 rms(prec ) = 0.22395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8133 6.2738 2.8019 2.4887 1.7043 1.2890 1.2890 1.0228 1.0228 1.0485 1.0485 0.8853 0.8853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77985.79962135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11199492 PAW double counting = 82265.37971224 -81868.83645931 entropy T*S EENTRO = 0.01163655 eigenvalues EBANDS = -5217.85794614 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20434625 eV energy without entropy = -846.21598280 energy(sigma->0) = -846.20822510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2787 total energy-change (2. order) :-0.6410910E-03 (-0.4830684E-05) number of electron 560.0000162 magnetization augmentation part 41.6954801 magnetization Broyden mixing: rms(total) = 0.12169E-02 rms(broyden)= 0.12162E-02 rms(prec ) = 0.15604E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8332 6.6895 2.6831 2.6831 2.1510 1.2920 1.2920 1.0208 1.0208 1.0598 1.0598 1.0927 0.8936 0.8936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77986.65333002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.11021800 PAW double counting = 82263.60387133 -81867.05896707 entropy T*S EENTRO = 0.01163876 eigenvalues EBANDS = -5217.00475519 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20498734 eV energy without entropy = -846.21662610 energy(sigma->0) = -846.20886693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2463 total energy-change (2. order) :-0.4882452E-03 (-0.2713775E-05) number of electron 560.0000162 magnetization augmentation part 41.6957208 magnetization Broyden mixing: rms(total) = 0.54421E-03 rms(broyden)= 0.54345E-03 rms(prec ) = 0.78161E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8701 7.2400 3.3351 2.5818 2.3869 1.3270 1.3270 1.0018 1.0018 1.1257 1.1257 0.9562 0.9133 0.9292 0.9292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77986.91657525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10771835 PAW double counting = 82258.66115231 -81862.11498152 entropy T*S EENTRO = 0.01163979 eigenvalues EBANDS = -5216.74076611 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20547559 eV energy without entropy = -846.21711538 energy(sigma->0) = -846.20935552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1981708E-03 (-0.8473219E-06) number of electron 560.0000162 magnetization augmentation part 41.6957274 magnetization Broyden mixing: rms(total) = 0.45837E-03 rms(broyden)= 0.45821E-03 rms(prec ) = 0.56495E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9237 7.7138 3.5681 2.6339 2.5259 1.6257 1.6257 1.0397 1.0397 1.1661 1.1661 1.0418 1.0418 0.9408 0.8634 0.8634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77987.10017053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10625095 PAW double counting = 82257.68749622 -81861.14127696 entropy T*S EENTRO = 0.01164006 eigenvalues EBANDS = -5216.55595035 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20567376 eV energy without entropy = -846.21731381 energy(sigma->0) = -846.20955378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.9476370E-04 (-0.1215856E-05) number of electron 560.0000162 magnetization augmentation part 41.6956623 magnetization Broyden mixing: rms(total) = 0.38767E-03 rms(broyden)= 0.38740E-03 rms(prec ) = 0.42323E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9619 8.0771 4.4064 2.8322 2.4749 2.1602 1.2144 1.2144 1.1374 1.1374 1.0099 1.0099 1.0949 0.9829 0.8685 0.8849 0.8849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77987.14387182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10730517 PAW double counting = 82256.58020017 -81860.03372147 entropy T*S EENTRO = 0.01164024 eigenvalues EBANDS = -5216.51365766 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20576852 eV energy without entropy = -846.21740876 energy(sigma->0) = -846.20964860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.1537380E-04 (-0.3619068E-06) number of electron 560.0000162 magnetization augmentation part 41.6957043 magnetization Broyden mixing: rms(total) = 0.28528E-03 rms(broyden)= 0.28521E-03 rms(prec ) = 0.30400E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8803 8.0424 4.4434 2.8419 2.4477 2.2504 1.2459 1.2459 0.9901 0.9901 1.1313 1.1313 1.0976 0.9734 0.8697 0.9205 0.9205 0.4234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77987.14532949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10713738 PAW double counting = 82256.92402011 -81860.37737576 entropy T*S EENTRO = 0.01164020 eigenvalues EBANDS = -5216.51221318 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20578390 eV energy without entropy = -846.21742409 energy(sigma->0) = -846.20966396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.2163310E-05 (-0.1126639E-06) number of electron 560.0000162 magnetization augmentation part 41.6957043 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46002.06916586 -Hartree energ DENC = -77987.14848758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.10737438 PAW double counting = 82257.16443407 -81860.61784312 entropy T*S EENTRO = 0.01164016 eigenvalues EBANDS = -5216.50924082 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.20578606 eV energy without entropy = -846.21742622 energy(sigma->0) = -846.20966611 -------------------------------------------------------------------------------------------------------- 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 -90.1983 2 -90.2373 3 -90.0694 4 -89.9829 5 -89.9239 6 -90.2050 7 -90.2713 8 -90.0919 9 -90.1827 10 -90.0454 11 -89.9623 12 -90.2877 13 -90.1947 14 -90.1562 15 -90.3381 16 -90.2146 17 -90.9295 18 -89.9962 19 -90.2404 20 -90.1741 21 -90.2624 22 -90.1271 23 -90.1124 24 -90.3888 25 -89.9811 26 -90.4063 27 -90.1718 28 -91.1069 29 -90.5925 30 -90.3351 31 -90.1369 32 -75.4961 33 -76.1790 34 -76.1118 35 -75.9132 36 -76.5082 37 -75.9917 38 -76.1060 39 -75.7819 40 -76.0683 41 -76.1308 42 -76.0754 43 -75.6113 44 -76.1084 45 -76.1697 46 -76.1112 47 -76.4722 48 -75.5208 49 -75.8753 50 -76.0663 51 -76.0757 52 -76.4914 53 -76.1007 54 -76.1210 55 -76.0786 56 -76.0599 57 -76.1599 58 -76.0593 59 -76.2391 60 -76.0412 61 -76.0016 62 -76.3435 63 -75.5263 64 -76.3613 65 -76.0942 66 -76.6865 67 -76.5546 68 -76.2906 69 -76.0732 70 -76.3667 71 -76.0776 72 -76.1752 73 -76.0598 74 -76.3507 75 -76.1754 76 -76.4409 77 -76.2036 78 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----------------------------------------------------------------------------------- 1.21358 1.26639 9.04507 -0.005569 0.091801 0.147754 3.60745 1.20693 7.19747 -0.072935 -0.056119 0.006988 2.94202 0.86562 14.27027 0.101340 -0.053843 -0.079689 0.94443 3.87244 3.50819 -0.012255 -0.034129 0.054987 0.87618 3.72096 10.83849 -0.228104 0.412770 -0.593028 3.39064 3.61268 5.35788 -0.005423 0.015815 -0.000562 3.33404 3.36884 12.56221 0.051519 0.080432 0.109422 1.22142 6.14950 8.95038 -0.109403 -0.206925 0.280922 3.66488 6.08197 7.18600 -0.018090 0.005597 0.122947 3.14008 5.77835 14.40005 -0.160304 0.042554 0.181128 1.07195 8.73013 3.43572 0.003023 -0.002417 0.052936 0.82611 8.53496 10.86184 0.232597 -0.155474 0.016416 3.47007 8.49364 5.35472 -0.006484 -0.041003 -0.002772 3.33594 8.19281 12.62916 0.130307 -0.003627 -0.066938 6.05402 1.68671 9.06180 0.032300 -0.044139 -0.130937 8.43817 0.96283 7.22206 0.073979 -0.018268 -0.022441 7.88298 1.21712 14.47814 0.076505 -0.033041 -0.032657 5.77992 3.59475 3.48153 0.051865 -0.013680 0.066836 5.81259 4.13731 10.80144 -0.215774 0.838209 -0.182704 8.21829 3.38571 5.37797 0.024164 0.040438 -0.001348 8.13450 3.44627 12.56162 0.035862 0.020220 -0.008180 6.12592 6.61369 9.02469 -0.057474 -0.058586 0.191958 8.50051 5.89070 7.14882 0.058842 0.032652 0.105231 7.91290 6.42458 15.32001 -0.025693 0.102907 0.077590 5.85112 8.47203 3.45956 0.038495 -0.000023 0.083634 5.71534 9.01134 10.85393 0.344136 -0.671507 0.600145 8.31669 8.28469 5.30648 -0.000777 0.006294 -0.025522 8.15003 8.33640 12.78645 0.069795 0.135935 -0.058261 9.38241 3.79059 15.25609 0.014848 -0.061865 -0.069461 5.24043 2.22035 15.28097 0.022746 -0.064237 -0.070718 5.63446 5.00602 16.78481 0.096636 -0.018895 0.114827 0.66226 0.16681 2.42295 -0.010225 -0.011219 -0.012409 0.75887 0.29854 10.27441 -0.098217 0.011088 -0.087733 2.90234 2.36454 6.28998 0.001196 0.027069 -0.003553 2.93859 1.80641 12.92553 0.030800 0.057131 -0.013430 1.46938 2.63659 2.52250 0.010001 0.029063 -0.019319 1.48663 2.71351 9.72389 -0.021920 -0.190298 -0.139093 4.03951 4.78911 6.27773 0.019869 -0.094523 -0.046553 3.43591 4.27062 13.92560 0.038249 0.011797 0.126965 4.49760 3.02877 4.31449 0.043022 -0.020735 -0.028849 4.33448 3.67200 11.26242 -0.412185 -0.709345 1.154164 2.13493 4.26225 4.55615 -0.055516 0.021979 -0.019089 1.90416 3.96390 12.03066 -0.032240 -0.017568 -0.020503 2.56977 0.70314 8.34894 0.043865 -0.005126 -0.054323 1.46186 0.70189 14.93335 -0.009524 -0.028680 -0.046021 0.10127 1.42851 7.87645 -0.049353 0.020230 -0.064322 8.74730 2.25313 15.42726 -0.077281 0.072723 0.028556 0.45962 5.08884 2.57202 -0.005696 -0.000054 -0.004495 0.65559 5.15467 10.10537 -0.253419 0.174652 -0.461042 2.96912 7.25033 6.28584 -0.016930 0.068143 -0.048083 3.67742 6.70700 13.17423 -0.026517 0.051918 -0.009406 1.58035 7.44972 2.50044 0.007638 -0.014445 -0.016143 1.36834 7.60243 9.65692 -0.024732 0.110313 0.000285 4.07443 9.68731 6.28742 0.019901 -0.048961 -0.017300 3.65273 9.20479 13.85979 -0.082690 0.004355 0.071357 4.60886 7.90561 4.34981 0.032069 0.003332 -0.014402 4.25067 8.49844 11.33230 0.261837 0.121012 -0.288374 2.24022 9.12930 4.50392 -0.040789 0.024604 -0.014871 1.78948 8.42416 12.17432 -0.044259 0.021705 0.013637 2.66471 5.64461 8.39878 0.070048 0.022187 -0.101112 0.24468 6.27738 7.66230 -0.025227 0.060180 -0.107171 8.97815 5.26723 15.91075 0.050185 -0.118821 0.002612 5.40179 9.64412 2.45033 0.004895 -0.012944 -0.022050 5.57307 0.80063 10.34514 0.081102 -0.031565 0.204786 7.93010 1.91788 6.01076 -0.028897 0.042358 0.000191 7.61703 1.96393 13.03691 -0.032496 0.066528 0.016319 6.30340 2.32626 2.53849 -0.015261 0.013499 -0.016189 6.38445 3.18246 9.61212 0.070501 -0.083738 0.145432 8.53081 4.35370 6.64493 -0.010530 -0.108438 -0.075071 8.96558 4.18184 13.72751 -0.054527 0.026444 0.019273 9.46665 3.22759 4.35691 0.073061 -0.025888 -0.040170 9.18737 3.20005 11.41404 1.076685 -0.332175 -1.730735 6.94432 3.96806 4.55966 -0.064846 0.016233 -0.026349 6.85155 4.26342 12.04777 0.046221 -0.026109 0.051605 7.35881 0.96868 8.43178 -0.072047 0.021468 0.037578 6.46684 1.07514 15.30465 0.035402 -0.045461 0.051509 4.91743 1.83061 7.91856 0.045531 0.008770 0.041402 3.81193 1.47974 15.51325 -0.090859 0.026011 0.083392 5.36508 4.78358 2.47861 -0.008454 0.010158 -0.041279 5.69316 5.66081 10.26478 -0.213010 0.079458 -0.384708 8.01512 6.79763 5.89224 -0.032384 0.056904 -0.036986 8.08019 7.00521 13.76449 -0.035293 -0.031525 -0.147662 6.34351 7.18914 2.52059 0.008107 0.007069 -0.019516 6.28342 8.11344 9.62901 -0.013917 0.095268 -0.109749 8.63301 9.22321 6.59846 0.008246 -0.045950 -0.020794 8.56445 9.54262 13.94228 0.032338 -0.016049 -0.020747 9.56397 8.15141 4.28599 0.081707 -0.023300 -0.027758 9.09184 8.09275 11.38789 -1.001361 0.326347 2.145507 7.04670 8.88143 4.49138 -0.081068 0.045047 -0.044728 6.71959 8.84042 12.16356 -0.000494 -0.038744 0.005547 7.52852 6.07982 8.43060 -0.003276 -0.015185 -0.050996 6.45032 5.74646 15.51917 -0.135607 0.190101 -0.082141 5.03364 6.65883 7.83177 -0.023576 0.016443 -0.091493 3.99567 5.85680 15.82497 -0.134663 -0.032120 -0.589490 5.34082 3.44378 16.31151 -0.118003 0.065324 -0.022254 5.26248 2.68077 13.69051 -0.095792 0.109977 -0.112700 8.15409 7.65271 16.38663 -0.019086 -0.002018 0.029647 1.16987 3.59524 15.76385 -0.001649 0.034432 0.019644 1.63823 6.34540 14.71987 0.104400 -0.090773 0.001024 6.81293 4.73714 17.92753 0.339124 -0.194954 0.408549 4.57952 5.68318 17.94898 -0.050305 0.080726 0.078072 0.96997 1.11061 2.51920 0.001774 -0.015833 -0.005651 1.91101 2.92067 1.70578 0.005919 -0.015836 0.007554 0.89969 5.98315 2.57297 0.006584 0.002215 0.000032 2.01151 7.69841 1.66639 -0.002080 -0.011567 0.025127 5.73694 0.83651 2.53741 0.004965 -0.011091 -0.020725 6.67964 2.59178 1.68331 0.003002 -0.010838 0.009500 5.73957 5.70577 2.54378 0.013946 0.012344 -0.000799 6.73312 7.44186 1.66745 0.008741 -0.018080 0.019071 5.95659 2.22829 13.16023 -0.003781 0.029313 0.036887 0.78214 0.14769 14.50342 -0.053400 0.004300 0.021164 7.51501 8.38277 16.31737 0.072401 0.038787 0.059765 1.44106 2.65335 15.79544 0.006031 0.052846 0.004669 1.15380 5.97060 15.48090 0.000883 0.051688 -0.048464 7.66479 5.17819 17.85845 0.377591 0.079760 -0.135592 5.02028 5.89184 18.78647 0.183290 -0.243820 0.051857 3.69483 6.28301 16.66987 -0.178419 -0.067365 -0.278790 ----------------------------------------------------------------------------------- total drift: 0.076199 0.044541 0.018543 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2057860603 eV energy without entropy= -846.2174262153 energy(sigma->0) = -846.20966611 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.986 0.502 2.118 4 0.627 0.982 0.503 2.113 5 0.625 0.999 0.532 2.155 6 0.619 0.975 0.509 2.103 7 0.606 0.929 0.475 2.010 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.627 0.980 0.496 2.103 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.625 0.993 0.522 2.140 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.040 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.519 2.118 21 0.636 1.030 0.555 2.220 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.939 0.464 2.022 25 0.629 0.983 0.500 2.112 26 0.616 0.967 0.503 2.086 27 0.617 0.981 0.518 2.116 28 0.597 0.881 0.423 1.900 29 0.623 0.955 0.474 2.052 30 0.623 0.970 0.493 2.086 31 0.596 0.897 0.444 1.938 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 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.236 3.004 0.006 4.247 40 1.235 2.990 0.006 4.230 41 1.234 2.980 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.009 0.006 4.253 44 1.235 2.991 0.006 4.232 45 1.240 2.970 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.203 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 2.991 0.006 4.234 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.232 3.003 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.234 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.240 2.953 0.006 4.199 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.241 2.996 0.007 4.244 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.004 0.005 4.241 76 1.239 2.954 0.006 4.200 77 1.231 3.005 0.005 4.241 78 1.242 2.976 0.007 4.226 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 2.966 0.004 4.198 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.233 2.946 0.005 4.184 87 1.229 3.009 0.004 4.242 88 1.238 2.949 0.005 4.193 89 1.233 2.995 0.005 4.233 90 1.229 2.981 0.004 4.215 91 1.231 3.007 0.005 4.244 92 1.238 2.974 0.006 4.218 93 1.231 3.007 0.005 4.242 94 1.237 2.990 0.009 4.235 95 1.227 2.998 0.004 4.229 96 1.245 2.981 0.010 4.236 97 1.245 2.951 0.011 4.207 98 1.245 2.957 0.011 4.213 99 1.244 2.958 0.010 4.212 100 1.242 2.968 0.011 4.221 101 1.246 2.949 0.011 4.206 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.156 0.006 0.000 0.163 116 0.155 0.006 0.000 0.161 117 0.140 0.006 0.000 0.146 -------------------------------------------------- tot 108.08 239.27 16.07 363.42 total amount of memory used by VASP MPI-rank0 426127. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12061. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1071.887 User time (sec): 884.861 System time (sec): 187.026 Elapsed time (sec): 1071.897 Maximum memory used (kb): 945308. Average memory used (kb): N/A Minor page faults: 313870 Major page faults: 0 Voluntary context switches: 22633