vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.06.30 21:12:30 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.322 0.595 0.616- 39 1.63 99 1.64 51 1.64 94 1.67 11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.085 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.342 0.840 0.539- 51 1.61 57 1.61 55 1.63 59 1.63 15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.425 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.835 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.817 0.657 0.652- 97 1.63 92 1.63 82 1.65 62 1.68 25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.544 0.215 0.651- 95 1.60 78 1.62 96 1.64 76 1.67 31 0.595 0.499 0.709- 92 1.61 95 1.63 100 1.65 32 0.068 0.017 0.103- 102 1.00 11 1.61 33 0.078 0.031 0.439- 12 1.62 1 1.63 34 0.298 0.243 0.268- 2 1.63 6 1.63 35 0.304 0.187 0.553- 3 1.64 7 1.65 36 0.151 0.271 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.356 0.439 0.595- 10 1.63 7 1.63 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.67 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 0.406 0.514- 5 1.60 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.073 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.897 0.230 0.658- 17 1.65 29 1.68 48 0.047 0.522 0.110- 104 1.00 4 1.61 49 0.067 0.529 0.431- 5 1.63 8 1.63 50 0.305 0.744 0.268- 9 1.63 13 1.63 51 0.376 0.688 0.562- 14 1.61 10 1.64 52 0.162 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.780 0.412- 12 1.62 8 1.62 54 0.418 0.994 0.268- 2 1.63 13 1.63 55 0.374 0.944 0.592- 3 1.62 14 1.63 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.61 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.183 0.866 0.520- 12 1.63 14 1.63 60 0.273 0.579 0.358- 8 1.63 9 1.63 61 0.025 0.644 0.327- 23 1.62 8 1.62 62 0.928 0.541 0.678- 29 1.67 24 1.68 63 0.554 0.990 0.105- 106 1.00 25 1.61 64 0.572 0.082 0.442- 26 1.62 15 1.63 65 0.814 0.197 0.257- 16 1.62 20 1.62 66 0.783 0.200 0.556- 21 1.64 17 1.64 67 0.647 0.239 0.108- 107 0.97 18 1.67 68 0.655 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.919 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.943 0.328 0.487- 21 1.57 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.436 0.515- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.651- 17 1.65 30 1.67 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.394 0.150 0.663- 30 1.62 3 1.65 79 0.551 0.491 0.106- 108 1.00 18 1.61 80 0.584 0.581 0.438- 19 1.62 22 1.62 81 0.823 0.698 0.252- 23 1.62 27 1.63 82 0.831 0.718 0.586- 28 1.65 24 1.65 83 0.651 0.738 0.108- 109 0.97 25 1.66 84 0.645 0.833 0.411- 26 1.62 22 1.62 85 0.886 0.947 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.594- 17 1.66 28 1.71 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.68 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.672 0.574 0.656- 31 1.61 24 1.63 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.403 0.611 0.678- 10 1.67 95 0.568 0.336 0.696- 30 1.60 31 1.63 96 0.543 0.272 0.585- 110 0.98 30 1.64 97 0.830 0.780 0.699- 112 0.97 24 1.63 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.164 0.647 0.625- 114 0.98 10 1.64 100 0.704 0.472 0.761- 115 0.98 31 1.65 101 0.454 0.627 0.775- 116 1.16 102 0.100 0.114 0.108- 32 1.00 103 0.196 0.300 0.073- 36 0.97 104 0.092 0.614 0.110- 48 1.00 105 0.206 0.790 0.071- 52 0.97 106 0.589 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.589 0.586 0.109- 79 1.00 109 0.691 0.764 0.071- 83 0.97 110 0.614 0.229 0.561- 96 0.98 111 0.082 0.016 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.148 0.269 0.674- 98 0.98 114 0.116 0.614 0.659- 99 0.98 115 0.791 0.516 0.769- 100 0.98 116 0.522 0.586 0.812- 101 1.16 117 0.359 0.691 0.723- 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 0.303764040 0.088765540 0.609100860 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342431660 0.348274040 0.536800080 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.321935890 0.594852070 0.615716820 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342342080 0.840078710 0.538935220 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.813314520 0.121385410 0.616579960 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834946670 0.353215550 0.536039600 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.817110370 0.657139380 0.651678570 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837802430 0.855815760 0.544882560 0.965003480 0.387522340 0.650711630 0.544125760 0.215419880 0.651008790 0.594751170 0.498621900 0.708586360 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.303770060 0.187471180 0.552536830 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.356148020 0.439062390 0.595090520 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.194677650 0.406425950 0.513956050 0.263719420 0.072158670 0.356370560 0.151418250 0.072655520 0.637255690 0.010392970 0.146599630 0.336202620 0.896508930 0.230400090 0.658010940 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.376293420 0.687996560 0.561702010 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374101450 0.943823380 0.591728420 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183419870 0.865794570 0.519628650 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.927672470 0.541197120 0.678058480 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.782900580 0.200325430 0.555948780 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.918578610 0.428776840 0.586104000 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.702558740 0.436227390 0.514592210 0.755190000 0.099409530 0.359906590 0.667991200 0.097137550 0.651110040 0.504645980 0.187864810 0.338000330 0.394469110 0.149680820 0.662691980 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.830706250 0.718359980 0.586052320 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.886044500 0.978129070 0.593501980 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.690024230 0.907451500 0.519307480 0.772605710 0.623934630 0.359856240 0.671721400 0.574317840 0.656464450 0.516571310 0.683355240 0.334295690 0.402629250 0.610852110 0.678414180 0.567662500 0.335907530 0.696200140 0.542708910 0.271542980 0.584844800 0.829692910 0.779960980 0.698810660 0.120801410 0.365753150 0.672858370 0.163990740 0.647479690 0.624797810 0.703588360 0.472028440 0.761140800 0.454123590 0.627123010 0.775391660 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 0.614353300 0.229454410 0.561070690 0.081672200 0.015680840 0.618891700 0.768512580 0.858225410 0.694957810 0.147581690 0.268858770 0.674157480 0.115656580 0.614177860 0.658528530 0.791153660 0.516213970 0.769407550 0.521850690 0.585716770 0.812209690 0.359485210 0.691192520 0.723062540 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 0.30376404 0.08876554 0.60910086 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34243166 0.34827404 0.53680008 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32193589 0.59485207 0.61571682 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34234208 0.84007871 0.53893522 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81331452 0.12138541 0.61657996 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83494667 0.35321555 0.53603960 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81711037 0.65713938 0.65167857 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83780243 0.85581576 0.54488256 0.96500348 0.38752234 0.65071163 0.54412576 0.21541988 0.65100879 0.59475117 0.49862190 0.70858636 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30377006 0.18747118 0.55253683 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35614802 0.43906239 0.59509052 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19467765 0.40642595 0.51395605 0.26371942 0.07215867 0.35637056 0.15141825 0.07265552 0.63725569 0.01039297 0.14659963 0.33620262 0.89650893 0.23040009 0.65801094 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37629342 0.68799656 0.56170201 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37410145 0.94382338 0.59172842 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18341987 0.86579457 0.51962865 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92767247 0.54119712 0.67805848 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78290058 0.20032543 0.55594878 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91857861 0.42877684 0.58610400 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70255874 0.43622739 0.51459221 0.75519000 0.09940953 0.35990659 0.66799120 0.09713755 0.65111004 0.50464598 0.18786481 0.33800033 0.39446911 0.14968082 0.66269198 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.83070625 0.71835998 0.58605232 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88604450 0.97812907 0.59350198 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.69002423 0.90745150 0.51930748 0.77260571 0.62393463 0.35985624 0.67172140 0.57431784 0.65646445 0.51657131 0.68335524 0.33429569 0.40262925 0.61085211 0.67841418 0.56766250 0.33590753 0.69620014 0.54270891 0.27154298 0.58484480 0.82969291 0.77996098 0.69881066 0.12080141 0.36575315 0.67285837 0.16399074 0.64747969 0.62479781 0.70358836 0.47202844 0.76114080 0.45412359 0.62712301 0.77539166 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 0.61435330 0.22945441 0.56107069 0.08167220 0.01568084 0.61889170 0.76851258 0.85822541 0.69495781 0.14758169 0.26885877 0.67415748 0.11565658 0.61417786 0.65852853 0.79115366 0.51621397 0.76940755 0.52185069 0.58571677 0.81220969 0.35948521 0.69119252 0.72306254 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95997401 0.86495983 14.26982004 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33676367 3.39369369 12.57598050 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.13704633 5.79642892 14.42481663 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33589078 8.18599578 12.62600187 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.92519694 1.18281828 14.44503800 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13598754 3.44184535 12.55816422 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.96218492 6.40337640 15.26731700 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.16381497 8.33934263 12.76533425 9.40330271 3.77614169 15.24466384 5.30213553 2.09912025 15.25162561 5.79544572 4.85873135 16.60053449 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.96003267 1.82677917 12.94465604 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.47042027 4.27836443 13.94159027 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.89700132 3.96034451 12.04079787 2.56976642 0.70313717 8.34893544 1.47546788 0.70797864 14.92942238 0.10127243 1.42851371 7.87644740 8.73586990 2.24509220 15.41566974 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.66672350 6.70405864 13.15937495 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64536424 9.19691704 13.86282407 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78730191 8.43657934 12.17369373 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 9.03953740 5.27359792 15.88533709 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.62883378 1.95203509 13.02459011 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.95092392 4.17813874 13.73105696 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.84595718 4.25073928 12.05570163 7.35881302 0.96867827 8.43177642 6.50912001 0.94653937 15.25399766 4.91743192 1.83061483 7.91856357 3.84383324 1.45853781 15.52533565 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.09466753 6.99992952 13.72984622 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.63390114 9.53120266 13.90437447 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72381690 8.84249780 12.16616946 7.52851727 6.07981869 8.43059684 6.54546827 5.59633681 15.37943907 5.03363615 6.65883213 7.83177245 3.92334825 5.95233843 15.89367032 5.53148505 3.27319046 16.31035410 5.28832929 2.64600169 13.70155682 8.08479322 7.60018938 16.37151252 1.17712760 3.56401573 15.76351058 1.59797825 6.30924929 14.63756316 6.85599013 4.59959617 17.83176310 4.42512558 6.11088729 18.16562769 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 5.98645515 2.23587720 13.14458458 0.79584005 0.15279912 14.49919670 7.48863250 8.36282303 16.28124919 1.43808321 2.61984589 15.79394571 1.12699473 5.98474560 15.42779567 7.70925443 5.03015411 18.02543387 5.08508012 5.70741164 19.02818871 3.50293892 6.73520110 16.93967781 -------------------------------------------------------------------------------------------------------- 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 426131. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12065. 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) : 0.4224938E+04 (-0.2384543E+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 = 46024.48399787 -Hartree energ DENC = -76155.18835759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.60896498 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02483567 eigenvalues EBANDS = -1916.05115924 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.93819809 eV energy without entropy = 4224.91336242 energy(sigma->0) = 4224.92991953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4648463E+04 (-0.4550778E+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 = 46024.48399787 -Hartree energ DENC = -76155.18835759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.60896498 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01786481 eigenvalues EBANDS = -6564.50763618 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.52524971 eV energy without entropy = -423.54311452 energy(sigma->0) = -423.53120464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5145904E+03 (-0.5121984E+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 = 46024.48399787 -Hartree energ DENC = -76155.18835759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.60896498 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01244794 eigenvalues EBANDS = -7079.09263945 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -938.11566984 eV energy without entropy = -938.12811779 energy(sigma->0) = -938.11981916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1241911E+02 (-0.1237371E+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 = 46024.48399787 -Hartree energ DENC = -76155.18835759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.60896498 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01234318 eigenvalues EBANDS = -7091.51163981 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -950.53477497 eV energy without entropy = -950.54711815 energy(sigma->0) = -950.53888936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3980087E+00 (-0.3975074E+00) number of electron 560.0000279 magnetization augmentation part 51.8207349 magnetization Broyden mixing: rms(total) = 0.81129E+01 rms(broyden)= 0.81074E+01 rms(prec ) = 0.84265E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -76155.18835759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.60896498 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01232338 eigenvalues EBANDS = -7091.90962872 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -950.93278367 eV energy without entropy = -950.94510705 energy(sigma->0) = -950.93689147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) : 0.1079827E+03 (-0.4720641E+02) number of electron 560.0000241 magnetization augmentation part 42.0770706 magnetization Broyden mixing: rms(total) = 0.37622E+01 rms(broyden)= 0.37599E+01 rms(prec ) = 0.37955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1252 1.1252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77463.64210619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.33670349 PAW double counting = 45797.44050499 -45400.70980679 entropy T*S EENTRO = 0.01159592 eigenvalues EBANDS = -5735.58814886 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.95008857 eV energy without entropy = -842.96168450 energy(sigma->0) = -842.95395388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3471 total energy-change (2. order) : 0.5285730E+00 (-0.1466888E+01) number of electron 560.0000239 magnetization augmentation part 41.4947266 magnetization Broyden mixing: rms(total) = 0.14670E+01 rms(broyden)= 0.14667E+01 rms(prec ) = 0.14956E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 1.2352 1.2989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77664.86890791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1808.66849688 PAW double counting = 65096.93136903 -64699.71128641 entropy T*S EENTRO = 0.01160454 eigenvalues EBANDS = -5544.65396053 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.42151553 eV energy without entropy = -842.43312007 energy(sigma->0) = -842.42538371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.3444050E+00 (-0.1116041E+00) number of electron 560.0000239 magnetization augmentation part 41.6343671 magnetization Broyden mixing: rms(total) = 0.61570E+00 rms(broyden)= 0.61566E+00 rms(prec ) = 0.63400E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 1.0561 1.0561 2.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77766.84075894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1812.86848104 PAW double counting = 75142.57810705 -74745.49022161 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -5446.40548277 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.07711056 eV energy without entropy = -842.08870638 energy(sigma->0) = -842.08097583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) : 0.4104393E-01 (-0.5001488E-01) number of electron 560.0000239 magnetization augmentation part 41.6269084 magnetization Broyden mixing: rms(total) = 0.13984E+00 rms(broyden)= 0.13972E+00 rms(prec ) = 0.15395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 2.5311 1.1169 1.1169 0.7429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77872.80593901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1817.53014340 PAW double counting = 81872.89102592 -81476.17546819 entropy T*S EENTRO = 0.01159599 eigenvalues EBANDS = -5344.68859359 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.03606663 eV energy without entropy = -842.04766262 energy(sigma->0) = -842.03993196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) : 0.2017994E-01 (-0.1104835E-01) number of electron 560.0000239 magnetization augmentation part 41.5698141 magnetization Broyden mixing: rms(total) = 0.69693E-01 rms(broyden)= 0.69657E-01 rms(prec ) = 0.79053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 2.5514 1.6375 1.0122 1.0122 0.7260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77908.61789867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1818.91243160 PAW double counting = 82840.65844522 -82444.02759743 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5310.15403209 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.01588668 eV energy without entropy = -842.02748251 energy(sigma->0) = -842.01975196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.2183474E-02 (-0.1853885E-02) number of electron 560.0000239 magnetization augmentation part 41.5653940 magnetization Broyden mixing: rms(total) = 0.32965E-01 rms(broyden)= 0.32952E-01 rms(prec ) = 0.43253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 2.5774 2.0754 1.0466 1.0466 0.9790 0.7768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77928.69575616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.19447760 PAW double counting = 82380.98478657 -81984.25853958 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5290.45143633 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.01370321 eV energy without entropy = -842.02529904 energy(sigma->0) = -842.01756849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.2695282E-02 (-0.6407851E-03) number of electron 560.0000239 magnetization augmentation part 41.5682572 magnetization Broyden mixing: rms(total) = 0.14125E-01 rms(broyden)= 0.14114E-01 rms(prec ) = 0.24568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4509 2.7415 2.5283 1.1315 1.1315 0.7999 0.9118 0.9118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77944.59909917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.32261384 PAW double counting = 82123.82708411 -81727.03938564 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.73498577 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.01100793 eV energy without entropy = -842.02260377 energy(sigma->0) = -842.01487321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.3930608E-03 (-0.3878028E-03) number of electron 560.0000239 magnetization augmentation part 41.5704980 magnetization Broyden mixing: rms(total) = 0.11672E-01 rms(broyden)= 0.11665E-01 rms(prec ) = 0.17904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4434 2.8630 2.5616 1.1269 1.1269 1.1357 1.1357 0.7986 0.7986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77959.26986181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.40470038 PAW double counting = 81965.77303218 -81568.94437088 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5260.18766556 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.01140099 eV energy without entropy = -842.02299682 energy(sigma->0) = -842.01526627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2555287E-02 (-0.1775062E-03) number of electron 560.0000239 magnetization augmentation part 41.5690916 magnetization Broyden mixing: rms(total) = 0.89487E-02 rms(broyden)= 0.89443E-02 rms(prec ) = 0.13144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 3.0935 2.5432 1.7045 1.0666 1.0666 1.0226 0.8218 0.8383 0.8383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77968.48395050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.45143689 PAW double counting = 81992.71392421 -81595.88608523 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5251.02204634 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.01395628 eV energy without entropy = -842.02555211 energy(sigma->0) = -842.01782155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.3942705E-02 (-0.7812263E-04) number of electron 560.0000239 magnetization augmentation part 41.5691179 magnetization Broyden mixing: rms(total) = 0.38386E-02 rms(broyden)= 0.38344E-02 rms(prec ) = 0.67453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6466 4.6345 2.6559 2.4892 1.0500 1.0500 1.0737 1.0737 0.7976 0.8206 0.8206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77978.11801664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.48348668 PAW double counting = 82051.41468982 -81654.58545776 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5241.42536577 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.01789898 eV energy without entropy = -842.02949482 energy(sigma->0) = -842.02176426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.3420028E-02 (-0.7540562E-04) number of electron 560.0000239 magnetization augmentation part 41.5684777 magnetization Broyden mixing: rms(total) = 0.35245E-02 rms(broyden)= 0.35218E-02 rms(prec ) = 0.44252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7208 5.4861 2.6294 2.4814 1.5412 1.0703 1.0703 1.0342 1.0342 0.8231 0.8231 0.9352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77985.48927233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.50350627 PAW double counting = 82091.87249933 -81695.04740853 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5234.07340844 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.02131901 eV energy without entropy = -842.03291485 energy(sigma->0) = -842.02518429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1808437E-02 (-0.3754514E-04) number of electron 560.0000239 magnetization augmentation part 41.5676246 magnetization Broyden mixing: rms(total) = 0.25447E-02 rms(broyden)= 0.25419E-02 rms(prec ) = 0.30057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6844 5.5317 2.6981 2.4788 1.8623 1.0340 1.0340 0.8462 0.8462 1.0018 1.0018 0.9390 0.9390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77987.50426401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.50437548 PAW double counting = 82076.64613143 -81679.82237575 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5232.05975929 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.02312745 eV energy without entropy = -842.03472328 energy(sigma->0) = -842.02699272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2778 total energy-change (2. order) :-0.6281351E-03 (-0.4736503E-05) number of electron 560.0000239 magnetization augmentation part 41.5679370 magnetization Broyden mixing: rms(total) = 0.14361E-02 rms(broyden)= 0.14355E-02 rms(prec ) = 0.17657E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7829 6.5538 2.9855 2.4494 2.4494 1.0172 1.0172 1.0680 1.0680 1.0419 1.0419 0.8381 0.8239 0.8239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77988.03662861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.49937339 PAW double counting = 82076.26122268 -81679.43732562 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5231.52316210 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.02375558 eV energy without entropy = -842.03535142 energy(sigma->0) = -842.02762086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2778 total energy-change (2. order) :-0.4950659E-03 (-0.4603631E-05) number of electron 560.0000239 magnetization augmentation part 41.5681863 magnetization Broyden mixing: rms(total) = 0.71327E-03 rms(broyden)= 0.71191E-03 rms(prec ) = 0.89167E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7993 7.0763 3.2799 2.5940 2.3957 1.0154 1.0154 1.0398 1.0398 1.0794 1.0794 0.9946 0.8931 0.8434 0.8434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77988.58768275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.49571410 PAW double counting = 82074.63228465 -81677.80825432 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5230.96907702 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.02425065 eV energy without entropy = -842.03584648 energy(sigma->0) = -842.02811593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1373293E-03 (-0.1248750E-05) number of electron 560.0000239 magnetization augmentation part 41.5681899 magnetization Broyden mixing: rms(total) = 0.57564E-03 rms(broyden)= 0.57546E-03 rms(prec ) = 0.68540E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8100 7.4719 3.5494 2.6049 2.3514 1.6273 1.0521 1.0521 1.0966 1.0966 1.0367 1.0367 0.8245 0.8245 0.8243 0.7010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77988.71794321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.49579204 PAW double counting = 82075.60401152 -81678.77968188 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5230.83933113 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.02438798 eV energy without entropy = -842.03598381 energy(sigma->0) = -842.02825326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.8308518E-04 (-0.6032510E-06) number of electron 560.0000239 magnetization augmentation part 41.5682383 magnetization Broyden mixing: rms(total) = 0.31235E-03 rms(broyden)= 0.31216E-03 rms(prec ) = 0.38719E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8228 7.6597 3.7671 2.6281 2.3673 2.1441 0.9730 0.9730 1.0660 1.0660 1.0954 1.0954 0.9002 0.9002 0.8317 0.8317 0.8667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77988.73904987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.49571430 PAW double counting = 82075.73587114 -81678.91117759 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5230.81859375 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.02447106 eV energy without entropy = -842.03606690 energy(sigma->0) = -842.02833634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3476338E-04 (-0.2259083E-06) number of electron 560.0000239 magnetization augmentation part 41.5681861 magnetization Broyden mixing: rms(total) = 0.19814E-03 rms(broyden)= 0.19807E-03 rms(prec ) = 0.24186E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8666 7.9153 4.2211 2.8109 2.5106 2.1653 1.0568 1.0568 1.3296 1.1051 1.1051 1.1376 1.1376 0.9059 0.8387 0.8387 0.7989 0.7989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77988.76879116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.49705119 PAW double counting = 82075.40476819 -81678.58008044 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5230.79021830 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.02450582 eV energy without entropy = -842.03610166 energy(sigma->0) = -842.02837110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.1569715E-04 (-0.2522905E-06) number of electron 560.0000239 magnetization augmentation part 41.5681421 magnetization Broyden mixing: rms(total) = 0.13879E-03 rms(broyden)= 0.13863E-03 rms(prec ) = 0.15509E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8828 7.9634 4.7870 2.9410 2.5831 2.2645 1.5702 1.0222 1.0222 1.1184 1.1184 1.1407 1.1407 0.9643 0.9643 0.8267 0.8267 0.8186 0.8186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77988.78053234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.49764622 PAW double counting = 82075.00033416 -81678.17561504 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5230.77911922 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.02452152 eV energy without entropy = -842.03611736 energy(sigma->0) = -842.02838680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.2163404E-05 (-0.1005629E-06) number of electron 560.0000239 magnetization augmentation part 41.5681421 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46024.48399787 -Hartree energ DENC = -77988.78008929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.49746004 PAW double counting = 82075.06407538 -81678.23922987 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5230.77950464 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -842.02452368 eV energy without entropy = -842.03611952 energy(sigma->0) = -842.02838896 -------------------------------------------------------------------------------------------------------- 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 -90.2631 2 -90.2807 3 -90.1775 4 -89.9826 5 -90.0351 6 -90.2269 7 -90.3423 8 -90.1609 9 -90.2286 10 -89.8581 11 -89.9578 12 -90.3599 13 -90.2151 14 -90.1637 15 -90.4072 16 -90.2607 17 -91.0803 18 -89.9952 19 -90.3341 20 -90.1976 21 -90.3750 22 -90.2025 23 -90.1601 24 -90.6677 25 -89.9760 26 -90.5043 27 -90.1931 28 -91.1759 29 -90.7177 30 -90.4786 31 -90.9559 32 -75.4818 33 -76.2459 34 -76.1450 35 -75.9842 36 -76.4950 37 -76.0738 38 -76.1399 39 -75.8170 40 -76.0781 41 -76.2047 42 -76.0868 43 -75.7176 44 -76.1625 45 -76.2633 46 -76.1655 47 -76.6098 48 -75.5096 49 -75.9656 50 -76.0998 51 -75.9909 52 -76.4704 53 -76.1729 54 -76.1532 55 -76.1546 56 -76.0672 57 -76.2310 58 -76.0679 59 -76.2680 60 -76.0995 61 -76.0577 62 -76.4335 63 -75.5092 64 -76.4398 65 -76.1274 66 -76.8341 67 -76.5432 68 -76.3728 69 -76.1114 70 -76.5114 71 -76.0889 72 -76.3034 73 -76.0718 74 -76.4752 75 -76.2364 76 -76.6506 77 -76.2582 78 -76.2744 79 -75.5352 80 -76.0615 81 -76.0879 82 -76.5373 83 -76.5319 84 -76.1858 85 -76.1519 86 -76.8708 87 -76.0672 88 -76.4782 89 -76.0553 90 -76.4021 91 -76.1522 92 -76.4280 93 -76.1637 94 -75.8456 95 -76.5874 96 -76.3561 97 -76.2650 98 -76.2561 99 -75.8117 100 -75.8518 101 -74.2324 102 -38.9695 103 -40.7111 104 -39.0077 105 -40.6757 106 -38.9796 107 -40.7514 108 -39.0107 109 -40.7400 110 -40.3476 111 -40.2731 112 -40.4990 113 -40.1157 114 -39.9219 115 -40.1337 116 -37.3138 117 -38.2168 E-fermi : -0.6020 XC(G=0): -6.1575 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.3444 2.00000 2 -21.8284 2.00000 3 -21.7621 2.00000 4 -21.6562 2.00000 5 -21.6188 2.00000 6 -21.5267 2.00000 7 -21.5021 2.00000 8 -21.4480 2.00000 9 -21.4126 2.00000 10 -21.4055 2.00000 11 -21.3971 2.00000 12 -21.3488 2.00000 13 -21.3018 2.00000 14 -21.1435 2.00000 15 -21.1096 2.00000 16 -21.0503 2.00000 17 -21.0327 2.00000 18 -20.9787 2.00000 19 -20.9743 2.00000 20 -20.9412 2.00000 21 -20.8838 2.00000 22 -20.8369 2.00000 23 -20.8274 2.00000 24 -20.8102 2.00000 25 -20.6636 2.00000 26 -20.6114 2.00000 27 -20.5638 2.00000 28 -20.4998 2.00000 29 -20.4825 2.00000 30 -20.4383 2.00000 31 -20.4112 2.00000 32 -20.3626 2.00000 33 -20.3603 2.00000 34 -20.3127 2.00000 35 -20.2609 2.00000 36 -20.2215 2.00000 37 -20.1909 2.00000 38 -20.1760 2.00000 39 -20.1524 2.00000 40 -20.1121 2.00000 41 -20.0849 2.00000 42 -20.0572 2.00000 43 -20.0206 2.00000 44 -19.9916 2.00000 45 -19.9472 2.00000 46 -19.9315 2.00000 47 -19.9197 2.00000 48 -19.9120 2.00000 49 -19.8824 2.00000 50 -19.8758 2.00000 51 -19.8621 2.00000 52 -19.8438 2.00000 53 -19.8311 2.00000 54 -19.8137 2.00000 55 -19.8101 2.00000 56 -19.8007 2.00000 57 -19.7847 2.00000 58 -19.7520 2.00000 59 -19.7291 2.00000 60 -19.7212 2.00000 61 -19.6992 2.00000 62 -19.6983 2.00000 63 -19.6874 2.00000 64 -19.6769 2.00000 65 -19.6327 2.00000 66 -19.6142 2.00000 67 -19.5866 2.00000 68 -19.5113 2.00000 69 -18.9967 2.00000 70 -16.7503 2.00000 71 -11.6742 2.00000 72 -11.2429 2.00000 73 -11.1563 2.00000 74 -10.9308 2.00000 75 -10.9114 2.00000 76 -10.8658 2.00000 77 -10.8060 2.00000 78 -10.7793 2.00000 79 -10.7655 2.00000 80 -10.5797 2.00000 81 -10.4464 2.00000 82 -10.0326 2.00000 83 -10.0114 2.00000 84 -10.0027 2.00000 85 -9.9278 2.00000 86 -9.8980 2.00000 87 -9.8936 2.00000 88 -9.8361 2.00000 89 -9.7552 2.00000 90 -9.6663 2.00000 91 -9.6255 2.00000 92 -9.3760 2.00000 93 -9.0715 2.00000 94 -8.9911 2.00000 95 -8.9667 2.00000 96 -8.8774 2.00000 97 -8.8477 2.00000 98 -8.7788 2.00000 99 -8.7664 2.00000 100 -8.7126 2.00000 101 -8.6375 2.00000 102 -8.6022 2.00000 103 -8.5158 2.00000 104 -8.4363 2.00000 105 -8.3696 2.00000 106 -8.2766 2.00000 107 -8.1939 2.00000 108 -8.1566 2.00000 109 -8.1203 2.00000 110 -8.0917 2.00000 111 -8.0666 2.00000 112 -8.0469 2.00000 113 -8.0284 2.00000 114 -7.9672 2.00000 115 -7.9560 2.00000 116 -7.9282 2.00000 117 -7.9129 2.00000 118 -7.9051 2.00000 119 -7.8713 2.00000 120 -7.8485 2.00000 121 -7.8236 2.00000 122 -7.7722 2.00000 123 -7.7487 2.00000 124 -7.7239 2.00000 125 -7.6812 2.00000 126 -7.6633 2.00000 127 -7.6251 2.00000 128 -7.5760 2.00000 129 -7.5708 2.00000 130 -7.5400 2.00000 131 -7.4895 2.00000 132 -7.4699 2.00000 133 -7.4379 2.00000 134 -7.3704 2.00000 135 -7.3334 2.00000 136 -7.2885 2.00000 137 -7.1311 2.00000 138 -7.0502 2.00000 139 -7.0263 2.00000 140 -6.8378 2.00000 141 -6.5121 2.00000 142 -6.2313 2.00000 143 -5.9670 2.00000 144 -5.8280 2.00000 145 -5.7842 2.00000 146 -5.7630 2.00000 147 -5.7034 2.00000 148 -5.6733 2.00000 149 -5.6348 2.00000 150 -5.5850 2.00000 151 -5.5649 2.00000 152 -5.5398 2.00000 153 -5.5187 2.00000 154 -5.4712 2.00000 155 -5.4229 2.00000 156 -5.4132 2.00000 157 -5.4009 2.00000 158 -5.3933 2.00000 159 -5.3582 2.00000 160 -5.3503 2.00000 161 -5.3146 2.00000 162 -5.2831 2.00000 163 -5.2516 2.00000 164 -5.2351 2.00000 165 -5.2239 2.00000 166 -5.1876 2.00000 167 -5.1468 2.00000 168 -5.0716 2.00000 169 -5.0579 2.00000 170 -5.0393 2.00000 171 -5.0130 2.00000 172 -4.9841 2.00000 173 -4.9685 2.00000 174 -4.9419 2.00000 175 -4.9307 2.00000 176 -4.9049 2.00000 177 -4.8786 2.00000 178 -4.8382 2.00000 179 -4.8221 2.00000 180 -4.8073 2.00000 181 -4.7686 2.00000 182 -4.7657 2.00000 183 -4.7393 2.00000 184 -4.7068 2.00000 185 -4.6979 2.00000 186 -4.6711 2.00000 187 -4.6658 2.00000 188 -4.6500 2.00000 189 -4.6201 2.00000 190 -4.5774 2.00000 191 -4.5543 2.00000 192 -4.5440 2.00000 193 -4.5261 2.00000 194 -4.5166 2.00000 195 -4.4885 2.00000 196 -4.4643 2.00000 197 -4.4257 2.00000 198 -4.3965 2.00000 199 -4.3873 2.00000 200 -4.3563 2.00000 201 -4.3156 2.00000 202 -4.3043 2.00000 203 -4.2864 2.00000 204 -4.2688 2.00000 205 -4.2437 2.00000 206 -4.2213 2.00000 207 -4.1975 2.00000 208 -4.1766 2.00000 209 -4.1613 2.00000 210 -4.1349 2.00000 211 -4.1145 2.00000 212 -4.0943 2.00000 213 -4.0457 2.00000 214 -3.9946 2.00000 215 -3.9835 2.00000 216 -3.9532 2.00000 217 -3.9211 2.00000 218 -3.9168 2.00000 219 -3.8989 2.00000 220 -3.8722 2.00000 221 -3.8589 2.00000 222 -3.8389 2.00000 223 -3.7865 2.00000 224 -3.7552 2.00000 225 -3.7497 2.00000 226 -3.7391 2.00000 227 -3.7330 2.00000 228 -3.7084 2.00000 229 -3.6841 2.00000 230 -3.6578 2.00000 231 -3.6418 2.00000 232 -3.6246 2.00000 233 -3.6055 2.00000 234 -3.5869 2.00000 235 -3.5499 2.00000 236 -3.5333 2.00000 237 -3.5198 2.00000 238 -3.4909 2.00000 239 -3.4797 2.00000 240 -3.4483 2.00000 241 -3.4316 2.00000 242 -3.3974 2.00000 243 -3.3864 2.00000 244 -3.3530 2.00000 245 -3.3205 2.00000 246 -3.3087 2.00000 247 -3.2970 2.00000 248 -3.2524 2.00000 249 -3.2324 2.00000 250 -3.2221 2.00000 251 -3.2177 2.00000 252 -3.1889 2.00000 253 -3.1397 2.00000 254 -3.1344 2.00000 255 -3.1180 2.00000 256 -3.0846 2.00000 257 -3.0788 2.00000 258 -3.0651 2.00000 259 -3.0475 2.00000 260 -3.0337 2.00000 261 -3.0125 2.00000 262 -2.9994 2.00000 263 -2.9769 2.00000 264 -2.9640 2.00000 265 -2.8943 2.00000 266 -2.8595 2.00000 267 -2.8306 2.00000 268 -2.8135 2.00000 269 -2.7953 2.00000 270 -2.7617 2.00000 271 -2.7095 2.00000 272 -2.6673 2.00000 273 -2.6294 2.00000 274 -2.5953 2.00000 275 -2.5540 2.00000 276 -2.5275 2.00000 277 -2.4556 2.00000 278 -2.4471 2.00000 279 -1.4583 2.00000 280 -0.7703 1.99984 281 2.1350 -0.00000 282 2.9681 -0.00000 283 3.1131 -0.00000 284 3.3581 -0.00000 285 3.7079 -0.00000 286 4.3971 -0.00000 287 4.4015 -0.00000 288 4.4231 -0.00000 289 4.4969 -0.00000 290 4.6127 -0.00000 291 4.6768 -0.00000 292 4.8660 0.00000 293 5.0012 0.00000 294 5.1221 0.00000 295 5.2107 0.00000 296 5.2356 0.00000 297 5.3125 0.00000 298 5.3333 0.00000 299 5.4025 0.00000 300 5.4458 0.00000 301 5.4705 0.00000 302 5.5491 0.00000 303 5.6938 0.00000 304 5.7681 0.00000 305 5.7784 0.00000 306 5.8539 0.00000 307 5.9007 0.00000 308 5.9793 0.00000 309 6.0392 0.00000 310 6.1033 0.00000 311 6.1605 0.00000 312 6.1964 0.00000 313 6.2299 0.00000 314 6.2749 0.00000 315 6.2982 0.00000 316 6.3306 0.00000 317 6.3480 0.00000 318 6.3712 0.00000 319 6.4219 0.00000 320 6.4376 0.00000 321 6.4601 0.00000 322 6.5370 0.00000 323 6.5494 0.00000 324 6.5935 0.00000 325 6.6307 0.00000 326 6.6453 0.00000 327 6.6835 0.00000 328 6.7019 0.00000 329 6.7428 0.00000 330 6.7795 0.00000 331 6.7926 0.00000 332 6.8256 0.00000 333 6.8516 0.00000 334 6.8706 0.00000 335 6.9296 0.00000 336 6.9426 0.00000 337 6.9472 0.00000 338 6.9961 0.00000 339 7.0352 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.3277 2.00000 2 -21.8413 2.00000 3 -21.7524 2.00000 4 -21.6611 2.00000 5 -21.6149 2.00000 6 -21.5498 2.00000 7 -21.5328 2.00000 8 -21.4500 2.00000 9 -21.3918 2.00000 10 -21.3381 2.00000 11 -21.3187 2.00000 12 -21.3020 2.00000 13 -21.2886 2.00000 14 -21.2796 2.00000 15 -21.2290 2.00000 16 -21.1866 2.00000 17 -21.1622 2.00000 18 -20.9943 2.00000 19 -20.8876 2.00000 20 -20.8501 2.00000 21 -20.8344 2.00000 22 -20.8107 2.00000 23 -20.7769 2.00000 24 -20.6881 2.00000 25 -20.6467 2.00000 26 -20.6120 2.00000 27 -20.5793 2.00000 28 -20.5630 2.00000 29 -20.5139 2.00000 30 -20.4351 2.00000 31 -20.4015 2.00000 32 -20.3534 2.00000 33 -20.2858 2.00000 34 -20.2691 2.00000 35 -20.2610 2.00000 36 -20.2265 2.00000 37 -20.2256 2.00000 38 -20.1923 2.00000 39 -20.1351 2.00000 40 -20.1114 2.00000 41 -20.0496 2.00000 42 -20.0256 2.00000 43 -20.0052 2.00000 44 -19.9695 2.00000 45 -19.9593 2.00000 46 -19.9427 2.00000 47 -19.9355 2.00000 48 -19.9290 2.00000 49 -19.8927 2.00000 50 -19.8833 2.00000 51 -19.8629 2.00000 52 -19.8556 2.00000 53 -19.8441 2.00000 54 -19.8290 2.00000 55 -19.8107 2.00000 56 -19.7934 2.00000 57 -19.7775 2.00000 58 -19.7675 2.00000 59 -19.7533 2.00000 60 -19.7424 2.00000 61 -19.7263 2.00000 62 -19.7002 2.00000 63 -19.6956 2.00000 64 -19.6814 2.00000 65 -19.6326 2.00000 66 -19.6043 2.00000 67 -19.5854 2.00000 68 -19.5114 2.00000 69 -19.0007 2.00000 70 -16.7503 2.00000 71 -11.4564 2.00000 72 -11.3392 2.00000 73 -11.1734 2.00000 74 -11.0602 2.00000 75 -10.9501 2.00000 76 -10.8416 2.00000 77 -10.6680 2.00000 78 -10.6010 2.00000 79 -10.5941 2.00000 80 -10.5188 2.00000 81 -10.5037 2.00000 82 -10.4445 2.00000 83 -10.4077 2.00000 84 -10.2996 2.00000 85 -9.9814 2.00000 86 -9.9090 2.00000 87 -9.8521 2.00000 88 -9.7132 2.00000 89 -9.4309 2.00000 90 -9.2469 2.00000 91 -9.2204 2.00000 92 -9.1945 2.00000 93 -9.1785 2.00000 94 -9.1457 2.00000 95 -9.0973 2.00000 96 -9.0794 2.00000 97 -9.0213 2.00000 98 -8.8753 2.00000 99 -8.7898 2.00000 100 -8.7569 2.00000 101 -8.6621 2.00000 102 -8.5623 2.00000 103 -8.4860 2.00000 104 -8.4204 2.00000 105 -8.4022 2.00000 106 -8.2904 2.00000 107 -8.2001 2.00000 108 -8.1643 2.00000 109 -8.1029 2.00000 110 -8.0656 2.00000 111 -8.0532 2.00000 112 -8.0365 2.00000 113 -8.0073 2.00000 114 -7.9680 2.00000 115 -7.9283 2.00000 116 -7.9142 2.00000 117 -7.8993 2.00000 118 -7.8892 2.00000 119 -7.8684 2.00000 120 -7.8265 2.00000 121 -7.7907 2.00000 122 -7.7313 2.00000 123 -7.7278 2.00000 124 -7.7224 2.00000 125 -7.6710 2.00000 126 -7.6629 2.00000 127 -7.6383 2.00000 128 -7.6343 2.00000 129 -7.5648 2.00000 130 -7.5466 2.00000 131 -7.5035 2.00000 132 -7.4662 2.00000 133 -7.4463 2.00000 134 -7.4128 2.00000 135 -7.3858 2.00000 136 -7.3449 2.00000 137 -7.0907 2.00000 138 -7.0471 2.00000 139 -7.0206 2.00000 140 -6.8247 2.00000 141 -6.5562 2.00000 142 -6.1948 2.00000 143 -5.9486 2.00000 144 -5.8622 2.00000 145 -5.7596 2.00000 146 -5.7504 2.00000 147 -5.7395 2.00000 148 -5.7038 2.00000 149 -5.6533 2.00000 150 -5.5955 2.00000 151 -5.5576 2.00000 152 -5.5444 2.00000 153 -5.5114 2.00000 154 -5.4806 2.00000 155 -5.4420 2.00000 156 -5.3788 2.00000 157 -5.3362 2.00000 158 -5.3264 2.00000 159 -5.3174 2.00000 160 -5.3083 2.00000 161 -5.2833 2.00000 162 -5.2438 2.00000 163 -5.2019 2.00000 164 -5.1961 2.00000 165 -5.1907 2.00000 166 -5.1771 2.00000 167 -5.1376 2.00000 168 -5.1333 2.00000 169 -5.0927 2.00000 170 -5.0783 2.00000 171 -5.0538 2.00000 172 -5.0300 2.00000 173 -5.0147 2.00000 174 -4.9841 2.00000 175 -4.9698 2.00000 176 -4.9373 2.00000 177 -4.8976 2.00000 178 -4.8823 2.00000 179 -4.8604 2.00000 180 -4.8052 2.00000 181 -4.7876 2.00000 182 -4.7472 2.00000 183 -4.7263 2.00000 184 -4.7095 2.00000 185 -4.6986 2.00000 186 -4.6680 2.00000 187 -4.6513 2.00000 188 -4.6167 2.00000 189 -4.5873 2.00000 190 -4.5672 2.00000 191 -4.5532 2.00000 192 -4.5304 2.00000 193 -4.5255 2.00000 194 -4.4907 2.00000 195 -4.4510 2.00000 196 -4.4235 2.00000 197 -4.4089 2.00000 198 -4.3934 2.00000 199 -4.3792 2.00000 200 -4.3340 2.00000 201 -4.3144 2.00000 202 -4.3045 2.00000 203 -4.2660 2.00000 204 -4.2358 2.00000 205 -4.2212 2.00000 206 -4.2052 2.00000 207 -4.1728 2.00000 208 -4.1662 2.00000 209 -4.1414 2.00000 210 -4.1108 2.00000 211 -4.0973 2.00000 212 -4.0827 2.00000 213 -4.0660 2.00000 214 -4.0355 2.00000 215 -4.0013 2.00000 216 -3.9738 2.00000 217 -3.9525 2.00000 218 -3.9059 2.00000 219 -3.8985 2.00000 220 -3.8790 2.00000 221 -3.8523 2.00000 222 -3.8486 2.00000 223 -3.8256 2.00000 224 -3.8147 2.00000 225 -3.7786 2.00000 226 -3.7732 2.00000 227 -3.7346 2.00000 228 -3.7299 2.00000 229 -3.6943 2.00000 230 -3.6828 2.00000 231 -3.6760 2.00000 232 -3.6462 2.00000 233 -3.6183 2.00000 234 -3.5926 2.00000 235 -3.5607 2.00000 236 -3.5480 2.00000 237 -3.5357 2.00000 238 -3.5090 2.00000 239 -3.4854 2.00000 240 -3.4414 2.00000 241 -3.4045 2.00000 242 -3.3728 2.00000 243 -3.3410 2.00000 244 -3.3379 2.00000 245 -3.3081 2.00000 246 -3.3006 2.00000 247 -3.2894 2.00000 248 -3.2751 2.00000 249 -3.2408 2.00000 250 -3.2253 2.00000 251 -3.1738 2.00000 252 -3.1334 2.00000 253 -3.1302 2.00000 254 -3.1188 2.00000 255 -3.1110 2.00000 256 -3.0996 2.00000 257 -3.0771 2.00000 258 -3.0620 2.00000 259 -3.0430 2.00000 260 -3.0188 2.00000 261 -2.9949 2.00000 262 -2.9829 2.00000 263 -2.9644 2.00000 264 -2.9415 2.00000 265 -2.9137 2.00000 266 -2.8697 2.00000 267 -2.8621 2.00000 268 -2.8585 2.00000 269 -2.7995 2.00000 270 -2.7491 2.00000 271 -2.7041 2.00000 272 -2.6634 2.00000 273 -2.6353 2.00000 274 -2.6096 2.00000 275 -2.5613 2.00000 276 -2.5480 2.00000 277 -2.4981 2.00000 278 -2.4519 2.00000 279 -1.4513 2.00000 280 -0.7703 1.99984 281 2.3003 -0.00000 282 2.9399 -0.00000 283 3.4138 -0.00000 284 3.5715 -0.00000 285 3.6217 -0.00000 286 3.9484 -0.00000 287 4.1085 -0.00000 288 4.3851 -0.00000 289 4.5432 -0.00000 290 4.6852 -0.00000 291 4.7108 -0.00000 292 4.7568 0.00000 293 4.8222 0.00000 294 4.9727 0.00000 295 5.0196 0.00000 296 5.1714 0.00000 297 5.2230 0.00000 298 5.4751 0.00000 299 5.5452 0.00000 300 5.5799 0.00000 301 5.6178 0.00000 302 5.6861 0.00000 303 5.7138 0.00000 304 5.7392 0.00000 305 5.7887 0.00000 306 5.9145 0.00000 307 5.9328 0.00000 308 5.9753 0.00000 309 6.0307 0.00000 310 6.1238 0.00000 311 6.1371 0.00000 312 6.1449 0.00000 313 6.2362 0.00000 314 6.2869 0.00000 315 6.3093 0.00000 316 6.3545 0.00000 317 6.3863 0.00000 318 6.4101 0.00000 319 6.4471 0.00000 320 6.4847 0.00000 321 6.5207 0.00000 322 6.5621 0.00000 323 6.5937 0.00000 324 6.6196 0.00000 325 6.6534 0.00000 326 6.6859 0.00000 327 6.7326 0.00000 328 6.7556 0.00000 329 6.7724 0.00000 330 6.7827 0.00000 331 6.8258 0.00000 332 6.8442 0.00000 333 6.8570 0.00000 334 6.8918 0.00000 335 6.9165 0.00000 336 6.9430 0.00000 337 6.9588 0.00000 338 6.9784 0.00000 339 7.0227 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.3309 2.00000 2 -21.8110 2.00000 3 -21.7431 2.00000 4 -21.6764 2.00000 5 -21.6622 2.00000 6 -21.5502 2.00000 7 -21.5278 2.00000 8 -21.4261 2.00000 9 -21.3630 2.00000 10 -21.3424 2.00000 11 -21.3200 2.00000 12 -21.2800 2.00000 13 -21.2674 2.00000 14 -21.2519 2.00000 15 -21.2495 2.00000 16 -21.2328 2.00000 17 -21.1860 2.00000 18 -20.9967 2.00000 19 -20.9534 2.00000 20 -20.9157 2.00000 21 -20.8480 2.00000 22 -20.7508 2.00000 23 -20.7100 2.00000 24 -20.6569 2.00000 25 -20.6309 2.00000 26 -20.6177 2.00000 27 -20.5657 2.00000 28 -20.5407 2.00000 29 -20.5345 2.00000 30 -20.4778 2.00000 31 -20.4257 2.00000 32 -20.3544 2.00000 33 -20.3202 2.00000 34 -20.2622 2.00000 35 -20.2516 2.00000 36 -20.2424 2.00000 37 -20.2044 2.00000 38 -20.1732 2.00000 39 -20.1295 2.00000 40 -20.0968 2.00000 41 -20.0545 2.00000 42 -20.0282 2.00000 43 -20.0105 2.00000 44 -19.9789 2.00000 45 -19.9568 2.00000 46 -19.9394 2.00000 47 -19.9131 2.00000 48 -19.8904 2.00000 49 -19.8863 2.00000 50 -19.8731 2.00000 51 -19.8631 2.00000 52 -19.8472 2.00000 53 -19.8362 2.00000 54 -19.8290 2.00000 55 -19.8137 2.00000 56 -19.7889 2.00000 57 -19.7860 2.00000 58 -19.7756 2.00000 59 -19.7475 2.00000 60 -19.7356 2.00000 61 -19.7096 2.00000 62 -19.7026 2.00000 63 -19.6873 2.00000 64 -19.6786 2.00000 65 -19.6601 2.00000 66 -19.6558 2.00000 67 -19.6282 2.00000 68 -19.4954 2.00000 69 -18.9963 2.00000 70 -16.7503 2.00000 71 -11.4882 2.00000 72 -11.3975 2.00000 73 -11.1956 2.00000 74 -11.0163 2.00000 75 -10.8759 2.00000 76 -10.7897 2.00000 77 -10.6712 2.00000 78 -10.6067 2.00000 79 -10.5590 2.00000 80 -10.5080 2.00000 81 -10.4884 2.00000 82 -10.4832 2.00000 83 -10.4354 2.00000 84 -10.3020 2.00000 85 -9.9750 2.00000 86 -9.9485 2.00000 87 -9.8299 2.00000 88 -9.7506 2.00000 89 -9.3461 2.00000 90 -9.2727 2.00000 91 -9.2606 2.00000 92 -9.2108 2.00000 93 -9.1755 2.00000 94 -9.1173 2.00000 95 -9.1016 2.00000 96 -9.0801 2.00000 97 -9.0502 2.00000 98 -8.8345 2.00000 99 -8.7236 2.00000 100 -8.6227 2.00000 101 -8.5388 2.00000 102 -8.5236 2.00000 103 -8.4620 2.00000 104 -8.4375 2.00000 105 -8.3941 2.00000 106 -8.3723 2.00000 107 -8.3436 2.00000 108 -8.3084 2.00000 109 -8.2215 2.00000 110 -8.1214 2.00000 111 -8.0858 2.00000 112 -8.0787 2.00000 113 -8.0196 2.00000 114 -7.9950 2.00000 115 -7.9306 2.00000 116 -7.9067 2.00000 117 -7.8908 2.00000 118 -7.8370 2.00000 119 -7.8347 2.00000 120 -7.8006 2.00000 121 -7.7919 2.00000 122 -7.7485 2.00000 123 -7.7042 2.00000 124 -7.6957 2.00000 125 -7.6809 2.00000 126 -7.6612 2.00000 127 -7.6528 2.00000 128 -7.5984 2.00000 129 -7.5801 2.00000 130 -7.5713 2.00000 131 -7.5249 2.00000 132 -7.5054 2.00000 133 -7.4205 2.00000 134 -7.3943 2.00000 135 -7.3646 2.00000 136 -7.3488 2.00000 137 -7.1348 2.00000 138 -7.0430 2.00000 139 -6.9960 2.00000 140 -6.8486 2.00000 141 -6.5033 2.00000 142 -6.1963 2.00000 143 -5.9731 2.00000 144 -5.8361 2.00000 145 -5.8267 2.00000 146 -5.6961 2.00000 147 -5.6358 2.00000 148 -5.6073 2.00000 149 -5.5743 2.00000 150 -5.5672 2.00000 151 -5.5430 2.00000 152 -5.5309 2.00000 153 -5.5020 2.00000 154 -5.4825 2.00000 155 -5.4554 2.00000 156 -5.4351 2.00000 157 -5.4068 2.00000 158 -5.3964 2.00000 159 -5.3452 2.00000 160 -5.3193 2.00000 161 -5.2919 2.00000 162 -5.2615 2.00000 163 -5.2254 2.00000 164 -5.1882 2.00000 165 -5.1545 2.00000 166 -5.1427 2.00000 167 -5.1278 2.00000 168 -5.0941 2.00000 169 -5.0679 2.00000 170 -5.0536 2.00000 171 -5.0506 2.00000 172 -5.0290 2.00000 173 -5.0027 2.00000 174 -4.9685 2.00000 175 -4.9319 2.00000 176 -4.9131 2.00000 177 -4.8726 2.00000 178 -4.8679 2.00000 179 -4.8378 2.00000 180 -4.8038 2.00000 181 -4.7823 2.00000 182 -4.7816 2.00000 183 -4.7567 2.00000 184 -4.7433 2.00000 185 -4.7202 2.00000 186 -4.7048 2.00000 187 -4.6678 2.00000 188 -4.6646 2.00000 189 -4.6164 2.00000 190 -4.5951 2.00000 191 -4.5766 2.00000 192 -4.5384 2.00000 193 -4.5218 2.00000 194 -4.4963 2.00000 195 -4.4547 2.00000 196 -4.4394 2.00000 197 -4.4159 2.00000 198 -4.4063 2.00000 199 -4.3482 2.00000 200 -4.3238 2.00000 201 -4.3111 2.00000 202 -4.2611 2.00000 203 -4.2485 2.00000 204 -4.2269 2.00000 205 -4.2038 2.00000 206 -4.1935 2.00000 207 -4.1641 2.00000 208 -4.1444 2.00000 209 -4.1225 2.00000 210 -4.1114 2.00000 211 -4.0891 2.00000 212 -4.0664 2.00000 213 -4.0488 2.00000 214 -4.0408 2.00000 215 -4.0137 2.00000 216 -3.9921 2.00000 217 -3.9872 2.00000 218 -3.9556 2.00000 219 -3.9317 2.00000 220 -3.9079 2.00000 221 -3.8822 2.00000 222 -3.8705 2.00000 223 -3.8354 2.00000 224 -3.7933 2.00000 225 -3.7886 2.00000 226 -3.7632 2.00000 227 -3.7396 2.00000 228 -3.7004 2.00000 229 -3.6881 2.00000 230 -3.6723 2.00000 231 -3.6489 2.00000 232 -3.6279 2.00000 233 -3.6027 2.00000 234 -3.5887 2.00000 235 -3.5688 2.00000 236 -3.5455 2.00000 237 -3.5109 2.00000 238 -3.4512 2.00000 239 -3.4397 2.00000 240 -3.4321 2.00000 241 -3.3886 2.00000 242 -3.3825 2.00000 243 -3.3609 2.00000 244 -3.3109 2.00000 245 -3.2940 2.00000 246 -3.2844 2.00000 247 -3.2798 2.00000 248 -3.2578 2.00000 249 -3.2438 2.00000 250 -3.2388 2.00000 251 -3.2267 2.00000 252 -3.2128 2.00000 253 -3.1554 2.00000 254 -3.1434 2.00000 255 -3.1314 2.00000 256 -3.1080 2.00000 257 -3.0841 2.00000 258 -3.0810 2.00000 259 -3.0613 2.00000 260 -3.0272 2.00000 261 -3.0096 2.00000 262 -2.9827 2.00000 263 -2.9622 2.00000 264 -2.9301 2.00000 265 -2.9247 2.00000 266 -2.8738 2.00000 267 -2.8544 2.00000 268 -2.8240 2.00000 269 -2.8057 2.00000 270 -2.7346 2.00000 271 -2.6777 2.00000 272 -2.6665 2.00000 273 -2.6459 2.00000 274 -2.6410 2.00000 275 -2.5665 2.00000 276 -2.5077 2.00000 277 -2.4849 2.00000 278 -2.4726 2.00000 279 -1.4585 2.00000 280 -0.7704 2.00007 281 2.2758 -0.00000 282 3.0972 -0.00000 283 3.3769 -0.00000 284 3.5692 -0.00000 285 3.6043 -0.00000 286 3.7485 -0.00000 287 4.1103 -0.00000 288 4.1981 -0.00000 289 4.5779 -0.00000 290 4.6960 -0.00000 291 4.7416 0.00000 292 4.7515 0.00000 293 4.8470 0.00000 294 5.0294 0.00000 295 5.1554 0.00000 296 5.3115 0.00000 297 5.3574 0.00000 298 5.4866 0.00000 299 5.5547 0.00000 300 5.5681 0.00000 301 5.5737 0.00000 302 5.6497 0.00000 303 5.6699 0.00000 304 5.7057 0.00000 305 5.7854 0.00000 306 5.8400 0.00000 307 5.8720 0.00000 308 5.9266 0.00000 309 6.0094 0.00000 310 6.0467 0.00000 311 6.0958 0.00000 312 6.1675 0.00000 313 6.2397 0.00000 314 6.2491 0.00000 315 6.3378 0.00000 316 6.4092 0.00000 317 6.4315 0.00000 318 6.4428 0.00000 319 6.4528 0.00000 320 6.4869 0.00000 321 6.5153 0.00000 322 6.5338 0.00000 323 6.5608 0.00000 324 6.6042 0.00000 325 6.6352 0.00000 326 6.6750 0.00000 327 6.6829 0.00000 328 6.7516 0.00000 329 6.7563 0.00000 330 6.8022 0.00000 331 6.8197 0.00000 332 6.8470 0.00000 333 6.8780 0.00000 334 6.8955 0.00000 335 6.9329 0.00000 336 6.9745 0.00000 337 7.0159 0.00000 338 7.0442 0.00000 339 7.0693 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.3152 2.00000 2 -21.8173 2.00000 3 -21.7246 2.00000 4 -21.6693 2.00000 5 -21.6051 2.00000 6 -21.5651 2.00000 7 -21.5334 2.00000 8 -21.4709 2.00000 9 -21.4646 2.00000 10 -21.4256 2.00000 11 -21.3719 2.00000 12 -21.3103 2.00000 13 -21.2855 2.00000 14 -21.2154 2.00000 15 -21.1856 2.00000 16 -21.1517 2.00000 17 -21.0540 2.00000 18 -21.0305 2.00000 19 -20.9815 2.00000 20 -20.9201 2.00000 21 -20.8727 2.00000 22 -20.8056 2.00000 23 -20.7655 2.00000 24 -20.6747 2.00000 25 -20.6622 2.00000 26 -20.5990 2.00000 27 -20.5385 2.00000 28 -20.4917 2.00000 29 -20.4459 2.00000 30 -20.4204 2.00000 31 -20.3852 2.00000 32 -20.3621 2.00000 33 -20.3211 2.00000 34 -20.3073 2.00000 35 -20.2152 2.00000 36 -20.1763 2.00000 37 -20.1499 2.00000 38 -20.1302 2.00000 39 -20.1112 2.00000 40 -20.1029 2.00000 41 -20.0844 2.00000 42 -20.0662 2.00000 43 -20.0208 2.00000 44 -19.9877 2.00000 45 -19.9828 2.00000 46 -19.9405 2.00000 47 -19.9329 2.00000 48 -19.9293 2.00000 49 -19.8862 2.00000 50 -19.8764 2.00000 51 -19.8650 2.00000 52 -19.8495 2.00000 53 -19.8407 2.00000 54 -19.8286 2.00000 55 -19.8228 2.00000 56 -19.7918 2.00000 57 -19.7808 2.00000 58 -19.7696 2.00000 59 -19.7512 2.00000 60 -19.7468 2.00000 61 -19.7436 2.00000 62 -19.7276 2.00000 63 -19.7074 2.00000 64 -19.6707 2.00000 65 -19.6549 2.00000 66 -19.6465 2.00000 67 -19.6256 2.00000 68 -19.4943 2.00000 69 -19.0003 2.00000 70 -16.7504 2.00000 71 -11.3396 2.00000 72 -11.1694 2.00000 73 -11.1058 2.00000 74 -11.0699 2.00000 75 -11.0437 2.00000 76 -10.8555 2.00000 77 -10.8122 2.00000 78 -10.7551 2.00000 79 -10.6980 2.00000 80 -10.6852 2.00000 81 -10.4751 2.00000 82 -10.3377 2.00000 83 -10.2785 2.00000 84 -10.2469 2.00000 85 -9.9518 2.00000 86 -9.8921 2.00000 87 -9.7819 2.00000 88 -9.7057 2.00000 89 -9.4871 2.00000 90 -9.4221 2.00000 91 -9.3143 2.00000 92 -9.2290 2.00000 93 -9.1704 2.00000 94 -9.0667 2.00000 95 -9.0451 2.00000 96 -8.9072 2.00000 97 -8.8535 2.00000 98 -8.7591 2.00000 99 -8.7510 2.00000 100 -8.6853 2.00000 101 -8.6792 2.00000 102 -8.5814 2.00000 103 -8.4869 2.00000 104 -8.4630 2.00000 105 -8.4450 2.00000 106 -8.3855 2.00000 107 -8.3747 2.00000 108 -8.3519 2.00000 109 -8.2386 2.00000 110 -8.1372 2.00000 111 -8.0014 2.00000 112 -7.9907 2.00000 113 -7.9851 2.00000 114 -7.9744 2.00000 115 -7.9050 2.00000 116 -7.8792 2.00000 117 -7.8642 2.00000 118 -7.8421 2.00000 119 -7.8327 2.00000 120 -7.8021 2.00000 121 -7.7751 2.00000 122 -7.7621 2.00000 123 -7.7532 2.00000 124 -7.7217 2.00000 125 -7.6768 2.00000 126 -7.6593 2.00000 127 -7.6352 2.00000 128 -7.6157 2.00000 129 -7.6002 2.00000 130 -7.5822 2.00000 131 -7.5197 2.00000 132 -7.5109 2.00000 133 -7.4489 2.00000 134 -7.4105 2.00000 135 -7.3956 2.00000 136 -7.3786 2.00000 137 -7.0885 2.00000 138 -7.0436 2.00000 139 -6.9812 2.00000 140 -6.8447 2.00000 141 -6.5593 2.00000 142 -6.1839 2.00000 143 -5.9435 2.00000 144 -5.8258 2.00000 145 -5.7742 2.00000 146 -5.6836 2.00000 147 -5.6711 2.00000 148 -5.6398 2.00000 149 -5.6275 2.00000 150 -5.5894 2.00000 151 -5.5536 2.00000 152 -5.5067 2.00000 153 -5.5024 2.00000 154 -5.4485 2.00000 155 -5.4419 2.00000 156 -5.3905 2.00000 157 -5.3641 2.00000 158 -5.3302 2.00000 159 -5.3286 2.00000 160 -5.3104 2.00000 161 -5.2836 2.00000 162 -5.2606 2.00000 163 -5.2359 2.00000 164 -5.1929 2.00000 165 -5.1819 2.00000 166 -5.1631 2.00000 167 -5.1415 2.00000 168 -5.1324 2.00000 169 -5.0992 2.00000 170 -5.0874 2.00000 171 -5.0430 2.00000 172 -5.0270 2.00000 173 -4.9898 2.00000 174 -4.9671 2.00000 175 -4.9104 2.00000 176 -4.9013 2.00000 177 -4.8863 2.00000 178 -4.8567 2.00000 179 -4.8460 2.00000 180 -4.8288 2.00000 181 -4.7980 2.00000 182 -4.7796 2.00000 183 -4.7665 2.00000 184 -4.7433 2.00000 185 -4.7384 2.00000 186 -4.7159 2.00000 187 -4.6845 2.00000 188 -4.6521 2.00000 189 -4.6386 2.00000 190 -4.6049 2.00000 191 -4.5703 2.00000 192 -4.5193 2.00000 193 -4.5001 2.00000 194 -4.4649 2.00000 195 -4.4389 2.00000 196 -4.4236 2.00000 197 -4.3858 2.00000 198 -4.3428 2.00000 199 -4.3271 2.00000 200 -4.3208 2.00000 201 -4.2695 2.00000 202 -4.2570 2.00000 203 -4.2319 2.00000 204 -4.2144 2.00000 205 -4.1958 2.00000 206 -4.1865 2.00000 207 -4.1658 2.00000 208 -4.1519 2.00000 209 -4.1435 2.00000 210 -4.1170 2.00000 211 -4.1104 2.00000 212 -4.0839 2.00000 213 -4.0589 2.00000 214 -4.0068 2.00000 215 -3.9893 2.00000 216 -3.9835 2.00000 217 -3.9769 2.00000 218 -3.9427 2.00000 219 -3.9143 2.00000 220 -3.8875 2.00000 221 -3.8767 2.00000 222 -3.8580 2.00000 223 -3.8488 2.00000 224 -3.8204 2.00000 225 -3.8072 2.00000 226 -3.7859 2.00000 227 -3.7531 2.00000 228 -3.7419 2.00000 229 -3.7328 2.00000 230 -3.7191 2.00000 231 -3.6861 2.00000 232 -3.6648 2.00000 233 -3.6219 2.00000 234 -3.5928 2.00000 235 -3.5731 2.00000 236 -3.5446 2.00000 237 -3.5329 2.00000 238 -3.4950 2.00000 239 -3.4730 2.00000 240 -3.4313 2.00000 241 -3.4247 2.00000 242 -3.3874 2.00000 243 -3.3639 2.00000 244 -3.3400 2.00000 245 -3.3129 2.00000 246 -3.2686 2.00000 247 -3.2549 2.00000 248 -3.2330 2.00000 249 -3.2168 2.00000 250 -3.1773 2.00000 251 -3.1650 2.00000 252 -3.1496 2.00000 253 -3.1423 2.00000 254 -3.1207 2.00000 255 -3.1007 2.00000 256 -3.0816 2.00000 257 -3.0711 2.00000 258 -3.0647 2.00000 259 -3.0547 2.00000 260 -3.0332 2.00000 261 -3.0264 2.00000 262 -2.9854 2.00000 263 -2.9531 2.00000 264 -2.9425 2.00000 265 -2.8853 2.00000 266 -2.8829 2.00000 267 -2.8660 2.00000 268 -2.8600 2.00000 269 -2.8496 2.00000 270 -2.7663 2.00000 271 -2.7136 2.00000 272 -2.6696 2.00000 273 -2.6060 2.00000 274 -2.5901 2.00000 275 -2.5693 2.00000 276 -2.5656 2.00000 277 -2.5323 2.00000 278 -2.4872 2.00000 279 -1.4515 2.00000 280 -0.7705 2.00024 281 2.3584 -0.00000 282 3.2401 -0.00000 283 3.3781 -0.00000 284 3.7098 -0.00000 285 3.9812 -0.00000 286 4.0092 -0.00000 287 4.0344 -0.00000 288 4.0733 -0.00000 289 4.2999 -0.00000 290 4.4685 -0.00000 291 4.5100 -0.00000 292 4.6310 -0.00000 293 4.7145 -0.00000 294 4.8901 0.00000 295 4.9624 0.00000 296 5.1166 0.00000 297 5.1414 0.00000 298 5.3090 0.00000 299 5.3755 0.00000 300 5.4659 0.00000 301 5.5671 0.00000 302 5.6336 0.00000 303 5.6839 0.00000 304 5.8388 0.00000 305 5.8443 0.00000 306 5.9332 0.00000 307 6.0293 0.00000 308 6.1013 0.00000 309 6.1364 0.00000 310 6.1922 0.00000 311 6.2519 0.00000 312 6.3221 0.00000 313 6.3309 0.00000 314 6.3718 0.00000 315 6.3957 0.00000 316 6.4302 0.00000 317 6.4617 0.00000 318 6.5139 0.00000 319 6.5408 0.00000 320 6.5613 0.00000 321 6.5901 0.00000 322 6.5952 0.00000 323 6.6291 0.00000 324 6.6701 0.00000 325 6.7072 0.00000 326 6.7250 0.00000 327 6.7516 0.00000 328 6.7841 0.00000 329 6.8110 0.00000 330 6.8283 0.00000 331 6.8572 0.00000 332 6.8756 0.00000 333 6.8941 0.00000 334 6.9031 0.00000 335 6.9454 0.00000 336 6.9817 0.00000 337 6.9921 0.00000 338 7.0168 0.00000 339 7.0735 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.205 26.799 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002 26.799 37.402 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003 -0.002 -0.003 4.282 -0.000 0.000 7.987 -0.000 0.000 -0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000 -0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.987 -0.003 -0.005 7.987 -0.000 0.000 14.905 -0.001 0.000 -0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001 -0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.905 total augmentation occupancy for first ion, spin component: 1 13.356 -7.078 0.201 0.013 0.074 -0.082 -0.007 -0.033 -7.078 3.881 -0.119 -0.008 -0.042 0.047 0.004 0.019 0.201 -0.119 5.980 0.059 -0.118 -1.968 -0.016 0.046 0.013 -0.008 0.059 6.440 0.021 -0.016 -2.147 -0.009 0.074 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965 -0.082 0.047 -1.968 -0.016 0.046 0.668 0.005 -0.017 -0.007 0.004 -0.016 -2.147 -0.009 0.005 0.736 0.003 -0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57543.09296 57657.21775-69176.01517 17.54577 309.50033 -135.17997 Hartree 67589.85684 67336.83292-56937.87211 31.51164 353.37848 -80.49263 E(xc) -2608.48874 -2606.84722 -2608.34389 0.66182 -0.15806 -0.21426 Local ************************118209.51606 -29.46426 -677.90816 182.59021 n-local -799.70991 -789.57410 -774.80064 -9.67107 -3.29688 -0.89481 augment 335.86301 330.33887 328.82474 0.40354 1.05086 2.23179 Kinetic 10537.82569 10451.79563 10428.25904 3.62646 16.27900 32.16622 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -23.5116970 -30.0513360 -46.8347747 14.6139088 -1.1544241 0.2065380 in kB -16.9341031 -21.6442234 -33.7323548 10.5255456 -0.8314643 0.1487573 external PRESSURE = -24.1035604 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.444E+01 0.107E+02 0.739E+02 -.400E+01 -.990E+01 -.737E+02 -.443E+00 -.719E+00 -.739E-01 -.845E-04 -.133E-03 -.117E-04 0.226E+01 0.769E+01 0.232E+03 -.241E+01 -.748E+01 -.231E+03 0.767E-01 -.269E+00 -.344E+00 0.404E-05 -.459E-04 0.216E-03 0.407E+02 0.539E+02 -.457E+03 -.407E+02 -.551E+02 0.457E+03 -.736E-01 0.120E+01 0.120E+00 -.681E-04 -.100E-03 0.355E-03 0.226E+01 -.918E+01 0.508E+03 -.259E+01 0.118E+02 -.510E+03 0.319E+00 -.270E+01 0.144E+01 0.212E-04 -.247E-03 -.516E-04 0.168E+02 -.108E+01 -.755E+02 -.141E+02 0.211E+01 0.761E+02 -.283E+01 -.598E+00 -.119E+01 -.190E-03 -.765E-04 -.131E-03 0.814E+01 0.271E+00 0.375E+03 -.796E+01 -.979E-01 -.376E+03 -.190E+00 -.157E+00 0.263E+00 -.435E-04 -.106E-03 0.242E-03 -.109E+02 0.477E+01 -.218E+03 0.466E+01 -.228E+01 0.219E+03 0.622E+01 -.255E+01 -.123E+01 0.432E-04 -.190E-03 0.407E-04 -.244E+00 0.302E+00 0.751E+02 0.145E+00 -.460E+00 -.749E+02 0.521E-02 -.374E-01 0.342E-02 -.646E-04 0.101E-03 0.275E-04 -.387E+00 0.573E+01 0.228E+03 0.278E+00 -.537E+01 -.228E+03 0.836E-01 -.352E+00 -.276E+00 0.289E-04 0.423E-04 0.212E-03 0.112E+02 -.543E+02 -.456E+03 -.130E+02 0.548E+02 0.456E+03 0.199E+01 -.339E+00 -.113E+00 0.110E-03 0.144E-03 0.625E-03 0.305E+01 -.145E+02 0.510E+03 -.329E+01 0.171E+02 -.511E+03 0.244E+00 -.262E+01 0.159E+01 0.728E-05 0.174E-05 -.162E-03 0.110E+02 0.332E+01 -.101E+03 -.102E+02 -.362E+01 0.100E+03 -.406E+00 0.175E+00 0.585E+00 -.215E-03 0.907E-04 -.586E-04 0.662E+01 -.217E+01 0.374E+03 -.655E+01 0.217E+01 -.374E+03 -.716E-01 -.336E-01 0.346E+00 -.377E-04 0.835E-04 0.226E-03 0.169E+01 0.150E+02 -.273E+03 -.786E+00 -.149E+02 0.274E+03 -.953E+00 0.128E-01 -.108E+01 0.110E-04 0.183E-03 0.265E-04 -.362E+01 -.189E+01 0.814E+02 0.368E+01 0.143E+01 -.817E+02 -.388E-01 0.408E+00 0.212E+00 0.902E-04 -.122E-03 0.336E-04 -.643E+01 0.630E+01 0.227E+03 0.643E+01 -.601E+01 -.228E+03 0.784E-01 -.316E+00 0.210E+00 0.185E-05 -.304E-04 0.272E-03 -.470E+02 0.876E+02 -.487E+03 0.439E+02 -.839E+02 0.485E+03 0.302E+01 -.360E+01 0.239E+01 0.170E-04 -.160E-03 0.248E-03 -.579E+01 -.438E+01 0.511E+03 0.540E+01 0.717E+01 -.513E+03 0.443E+00 -.279E+01 0.155E+01 0.267E-04 -.270E-03 0.420E-04 0.194E+01 -.168E+02 -.660E+02 -.257E+01 0.179E+02 0.657E+02 0.385E+00 -.328E+00 0.165E+00 0.156E-03 -.462E-04 -.169E-03 -.125E+01 0.689E+00 0.381E+03 0.129E+01 -.672E+00 -.381E+03 -.126E-01 0.270E-01 -.359E+00 0.103E-03 -.101E-03 0.268E-03 -.831E+01 -.225E+02 -.226E+03 0.112E+02 0.224E+02 0.224E+03 -.291E+01 0.137E+00 0.149E+01 0.108E-04 -.192E-03 0.942E-04 -.277E+01 -.822E+01 0.749E+02 0.258E+01 0.726E+01 -.745E+02 0.125E+00 0.898E+00 -.247E+00 0.813E-04 0.146E-03 0.476E-04 0.574E-01 0.457E+01 0.233E+03 0.306E+00 -.435E+01 -.233E+03 -.305E+00 -.193E+00 0.219E+00 -.104E-04 0.220E-04 0.266E-03 -.244E+02 -.780E+02 -.469E+03 0.216E+02 0.798E+02 0.473E+03 0.295E+01 -.190E+01 -.426E+01 0.687E-04 0.207E-03 0.458E-03 -.654E+01 -.675E+01 0.512E+03 0.601E+01 0.953E+01 -.514E+03 0.567E+00 -.279E+01 0.156E+01 0.349E-04 0.762E-05 -.260E-04 -.362E+01 0.343E+01 -.103E+03 0.250E+01 -.494E+01 0.102E+03 0.145E+01 0.845E+00 0.242E+01 0.197E-03 0.598E-04 -.487E-04 -.264E+01 -.642E+01 0.385E+03 0.243E+01 0.606E+01 -.385E+03 0.211E+00 0.373E+00 -.102E+00 0.106E-03 0.130E-03 0.252E-03 -.233E+02 0.193E+02 -.280E+03 0.206E+02 -.194E+02 0.279E+03 0.272E+01 0.187E+00 0.101E+01 -.240E-04 0.172E-03 0.116E-03 -.285E+02 0.254E+02 -.550E+03 0.326E+02 -.249E+02 0.547E+03 -.417E+01 -.447E+00 0.263E+01 -.164E-03 -.674E-04 0.489E-03 0.211E+01 0.673E+02 -.567E+03 -.465E+01 -.658E+02 0.564E+03 0.248E+01 -.184E+01 0.269E+01 0.191E-03 -.233E-03 0.453E-03 0.921E+02 -.558E+02 -.577E+03 -.798E+02 0.521E+02 0.576E+03 -.139E+02 0.509E+01 0.305E+01 0.487E-04 0.306E-04 0.491E-03 0.763E+02 -.481E+02 0.903E+03 -.961E+02 0.411E+02 -.929E+03 0.198E+02 0.690E+01 0.256E+02 0.525E-05 0.828E-04 -.173E-03 0.515E+02 -.261E+02 -.114E+03 -.618E+02 0.382E+02 0.127E+03 0.102E+02 -.121E+02 -.130E+02 -.227E-03 -.985E-04 -.537E-04 0.108E+03 0.534E+01 0.458E+03 -.132E+03 -.706E+01 -.458E+03 0.240E+02 0.174E+01 -.326E+00 -.297E-04 -.994E-04 0.272E-03 0.798E+02 0.960E+02 -.345E+03 -.876E+02 -.106E+03 0.326E+03 0.789E+01 0.105E+02 0.188E+02 -.849E-05 -.285E-03 0.369E-03 -.381E+02 0.794E+02 0.863E+03 0.315E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.145E+02 -.841E-04 -.380E-03 -.310E-05 -.629E+02 -.289E+02 0.701E+02 0.813E+02 0.384E+02 -.790E+02 -.184E+02 -.971E+01 0.884E+01 -.174E-03 -.190E-03 -.163E-03 -.858E+02 0.658E+01 0.448E+03 0.107E+03 -.915E+01 -.448E+03 -.211E+02 0.249E+01 -.136E+00 -.451E-04 -.746E-04 0.366E-03 0.108E+02 -.291E+02 -.638E+03 -.195E+01 0.163E+02 0.655E+03 -.876E+01 0.131E+02 -.170E+02 0.162E-04 -.744E-04 0.457E-03 0.168E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.369E+01 0.230E+02 0.430E+01 -.842E-04 -.147E-03 0.435E-03 0.619E+02 -.711E+01 -.958E+02 -.759E+02 0.402E+01 0.802E+02 0.136E+02 0.241E+01 0.170E+02 0.195E-03 -.148E-03 -.161E-03 0.167E+02 -.937E+02 0.641E+03 -.185E+02 0.115E+03 -.637E+03 0.174E+01 -.212E+02 -.450E+01 -.113E-03 -.155E-03 0.342E-03 0.452E+02 -.804E+02 -.326E+03 -.506E+02 0.969E+02 0.342E+03 0.544E+01 -.165E+02 -.163E+02 -.174E-03 -.186E-03 -.405E-04 -.216E+02 0.973E+02 0.160E+03 0.285E+02 -.119E+03 -.151E+03 -.678E+01 0.217E+02 -.907E+01 -.270E-04 -.813E-04 -.761E-05 0.766E+02 0.876E+02 -.862E+03 -.798E+02 -.714E+02 0.893E+03 0.318E+01 -.162E+02 -.306E+02 -.510E-04 -.123E-03 0.507E-03 -.256E+02 -.456E+02 0.304E+03 0.321E+02 0.587E+02 -.314E+03 -.655E+01 -.131E+02 0.106E+02 -.687E-04 -.126E-03 0.104E-03 -.644E+02 0.116E+03 -.937E+03 0.685E+02 -.123E+03 0.959E+03 -.413E+01 0.711E+01 -.222E+02 -.778E-04 -.822E-04 0.510E-03 0.895E+02 -.469E+02 0.892E+03 -.116E+03 0.425E+02 -.913E+03 0.262E+02 0.446E+01 0.204E+02 0.160E-03 -.417E-04 0.296E-03 0.726E+02 -.446E+02 -.681E+02 -.880E+02 0.538E+02 0.774E+02 0.152E+02 -.902E+01 -.971E+01 -.198E-03 0.786E-04 -.150E-03 0.103E+03 -.235E+00 0.456E+03 -.127E+03 -.123E+01 -.455E+03 0.241E+02 0.152E+01 -.509E+00 -.179E-04 0.145E-03 0.299E-03 -.763E+02 0.106E+01 -.431E+03 0.938E+02 -.154E+02 0.418E+03 -.175E+02 0.142E+02 0.133E+02 0.685E-04 0.369E-03 0.306E-03 -.461E+02 0.852E+02 0.861E+03 0.403E+02 -.114E+03 -.845E+03 0.583E+01 0.288E+02 -.159E+02 -.663E-04 0.270E-03 0.306E-04 -.515E+02 -.408E+02 0.604E+02 0.660E+02 0.514E+02 -.713E+02 -.146E+02 -.105E+02 0.109E+02 -.170E-03 0.219E-03 -.602E-04 -.893E+02 0.382E+01 0.447E+03 0.111E+03 -.555E+01 -.447E+03 -.219E+02 0.168E+01 -.271E+00 -.452E-04 0.288E-04 0.363E-03 -.683E+02 0.785E+02 -.703E+03 0.884E+02 -.872E+02 0.720E+03 -.201E+02 0.874E+01 -.170E+02 0.480E-04 0.145E-03 0.516E-03 0.100E+02 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.240E+01 -.863E-04 0.205E-03 0.420E-03 0.443E+02 0.277E+02 -.143E+03 -.555E+02 -.317E+02 0.126E+03 0.116E+02 0.418E+01 0.169E+02 0.178E-03 0.168E-03 -.282E-04 0.182E+02 -.985E+02 0.648E+03 -.199E+02 0.120E+03 -.644E+03 0.162E+01 -.211E+02 -.384E+01 -.136E-03 0.745E-04 0.245E-03 0.565E+02 0.619E+01 -.402E+03 -.680E+02 -.380E+01 0.420E+03 0.115E+02 -.240E+01 -.172E+02 -.166E-03 0.179E-03 0.432E-04 -.358E+02 0.770E+02 0.132E+03 0.452E+02 -.961E+02 -.118E+03 -.936E+01 0.191E+02 -.133E+02 -.983E-05 0.748E-04 -.586E-04 -.411E+02 -.393E+02 0.346E+03 0.519E+02 0.498E+02 -.362E+03 -.109E+02 -.104E+02 0.158E+02 -.547E-04 0.902E-04 0.159E-03 -.115E+03 -.747E+02 -.928E+03 0.127E+03 0.819E+02 0.951E+03 -.119E+02 -.728E+01 -.225E+02 -.668E-05 0.521E-04 0.808E-03 0.687E+02 -.477E+02 0.909E+03 -.901E+02 0.410E+02 -.934E+03 0.214E+02 0.664E+01 0.248E+02 -.394E-04 0.894E-04 0.941E-04 0.537E+02 -.184E+02 -.118E+03 -.668E+02 0.321E+02 0.133E+03 0.132E+02 -.138E+02 -.145E+02 0.240E-03 -.140E-03 -.937E-04 0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.104E-03 -.909E-04 0.397E-03 -.165E+02 0.111E+03 -.343E+03 0.614E+01 -.125E+03 0.324E+03 0.104E+02 0.146E+02 0.189E+02 0.124E-03 -.250E-03 0.287E-03 -.575E+02 0.823E+02 0.856E+03 0.542E+02 -.111E+03 -.839E+03 0.331E+01 0.289E+02 -.167E+02 0.165E-03 -.345E-03 0.190E-03 -.778E+02 -.457E+02 0.117E+03 0.958E+02 0.572E+02 -.130E+03 -.180E+02 -.115E+02 0.135E+02 0.125E-03 -.174E-03 -.113E-03 -.327E+02 0.437E+02 0.345E+03 0.398E+02 -.561E+02 -.329E+03 -.714E+01 0.123E+02 -.157E+02 0.303E-04 -.102E-03 0.292E-03 -.706E+02 -.103E+03 -.489E+03 0.797E+02 0.127E+03 0.484E+03 -.910E+01 -.240E+02 0.551E+01 -.172E-03 -.212E-03 0.465E-03 -.108E-01 0.701E+02 0.696E+03 0.435E+00 -.869E+02 -.700E+03 -.362E+00 0.168E+02 0.360E+01 0.143E-03 -.204E-03 0.316E-03 0.739E+01 0.615E+02 -.125E+03 -.115E+02 -.774E+02 0.111E+03 0.528E+01 0.155E+02 0.123E+02 -.245E-03 -.203E-03 0.789E-04 0.552E+01 -.823E+02 0.643E+03 -.833E+01 0.102E+03 -.638E+03 0.277E+01 -.197E+02 -.496E+01 0.810E-04 -.214E-03 0.485E-03 -.423E+01 -.146E+03 -.321E+03 -.306E+01 0.167E+03 0.335E+03 0.728E+01 -.209E+02 -.139E+02 0.251E-03 -.134E-03 0.712E-06 -.309E+02 0.589E+02 0.147E+03 0.360E+02 -.741E+02 -.135E+03 -.525E+01 0.152E+02 -.119E+02 0.143E-04 -.844E-04 0.151E-03 0.169E+02 0.217E+03 -.898E+03 -.230E+02 -.241E+03 0.913E+03 0.610E+01 0.243E+02 -.150E+02 0.423E-04 -.177E-03 0.582E-03 -.145E+02 -.618E+02 0.290E+03 0.179E+02 0.780E+02 -.299E+03 -.335E+01 -.163E+02 0.897E+01 0.893E-04 -.107E-03 0.120E-03 0.816E+02 0.114E+03 -.996E+03 -.950E+02 -.116E+03 0.103E+04 0.132E+02 0.174E+01 -.294E+02 0.181E-03 -.301E-03 0.712E-03 0.708E+02 -.471E+02 0.905E+03 -.930E+02 0.412E+02 -.929E+03 0.222E+02 0.589E+01 0.239E+02 -.595E-04 -.113E-03 0.479E-03 0.455E+02 -.579E+02 -.112E+03 -.567E+02 0.701E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 0.231E-03 0.141E-03 -.196E-03 0.623E+02 0.448E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.106E-03 0.149E-03 0.451E-03 -.635E+01 0.371E+01 -.490E+03 0.714E+01 -.186E+02 0.479E+03 -.766E+00 0.149E+02 0.109E+02 -.313E-04 0.310E-03 0.424E-03 -.550E+02 0.821E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.440E+01 0.289E+02 -.166E+02 0.123E-03 0.302E-03 0.286E-03 -.601E+02 -.361E+02 0.812E+02 0.752E+02 0.481E+02 -.942E+02 -.151E+02 -.119E+02 0.129E+02 0.132E-03 0.187E-03 0.204E-04 -.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.134E+02 0.405E-04 0.783E-04 0.313E-03 -.109E+03 0.590E+02 -.646E+03 0.127E+03 -.668E+02 0.654E+03 -.188E+02 0.782E+01 -.765E+01 -.161E-03 -.106E-05 0.340E-03 0.449E+01 0.491E+02 0.702E+03 -.455E+01 -.641E+02 -.706E+03 0.132E+00 0.150E+02 0.381E+01 0.132E-03 0.204E-03 0.261E-03 0.457E+02 0.637E+02 -.178E+03 -.593E+02 -.773E+02 0.162E+03 0.128E+02 0.139E+02 0.174E+02 -.143E-03 0.206E-03 -.659E-04 0.119E+01 -.921E+02 0.655E+03 -.336E+01 0.113E+03 -.651E+03 0.210E+01 -.205E+02 -.396E+01 0.109E-03 0.892E-04 0.370E-03 0.276E+02 0.177E+02 -.388E+03 -.379E+02 -.112E+02 0.401E+03 0.102E+02 -.652E+01 -.123E+02 0.195E-03 0.108E-03 0.111E-03 -.359E+02 0.229E+02 0.128E+03 0.456E+02 -.304E+02 -.113E+03 -.974E+01 0.742E+01 -.145E+02 -.639E-05 0.111E-03 0.123E-03 0.729E+02 -.101E+03 -.639E+03 -.851E+02 0.101E+03 0.616E+03 0.119E+02 0.664E+00 0.223E+02 0.238E-03 0.171E-03 0.685E-03 -.233E+02 -.526E+02 0.302E+03 0.289E+02 0.657E+02 -.313E+03 -.565E+01 -.131E+02 0.113E+02 0.838E-04 0.129E-03 0.173E-03 0.449E+02 -.126E+03 -.847E+03 -.313E+02 0.122E+03 0.860E+03 -.144E+02 0.515E+01 -.117E+02 0.560E-05 0.183E-03 0.838E-03 0.497E+02 0.875E+02 -.938E+03 -.482E+02 -.943E+02 0.957E+03 -.203E+01 0.745E+01 -.187E+02 0.132E-03 -.318E-03 0.777E-03 0.111E+02 -.123E+02 -.497E+03 -.325E+02 0.371E+02 0.490E+03 0.214E+02 -.247E+02 0.698E+01 0.310E-03 -.387E-03 0.483E-03 -.755E+02 -.165E+03 -.949E+03 0.102E+03 0.159E+03 0.976E+03 -.268E+02 0.651E+01 -.274E+02 -.122E-03 0.713E-04 0.359E-03 -.107E+03 0.884E+01 -.926E+03 0.129E+03 0.222E+02 0.937E+03 -.223E+02 -.310E+02 -.108E+02 -.310E-03 -.130E-03 0.955E-03 0.820E+02 -.147E+03 -.690E+03 -.945E+02 0.170E+03 0.663E+03 0.126E+02 -.229E+02 0.268E+02 -.153E-03 0.162E-03 0.835E-03 -.718E+02 0.534E+02 -.927E+03 0.584E+02 -.791E+02 0.944E+03 0.137E+02 0.258E+02 -.157E+02 0.140E-03 -.188E-03 0.347E-03 0.987E+02 -.112E+03 -.795E+03 -.113E+03 0.120E+03 0.783E+03 0.179E+02 -.104E+02 0.133E+02 -.285E-03 0.740E-04 0.271E-03 -.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.165E-05 -.806E-05 -.300E-04 -.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.119E-03 -.129E-03 0.137E-03 -.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 0.140E-04 0.418E-04 0.245E-04 -.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.117E-03 0.532E-05 0.139E-03 -.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.133E-04 0.461E-05 0.875E-06 -.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.518E-04 -.132E-03 0.170E-03 -.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.343E-05 0.206E-04 0.501E-04 -.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.541E-04 0.675E-05 0.161E-03 -.298E+02 0.388E+02 -.269E+02 0.353E+02 -.419E+02 0.222E+02 -.547E+01 0.317E+01 0.463E+01 0.818E-04 -.717E-04 0.201E-04 0.454E+02 0.541E+02 -.953E+02 -.512E+02 -.588E+02 0.919E+02 0.578E+01 0.463E+01 0.339E+01 -.167E-04 0.111E-04 0.799E-04 0.481E+02 -.751E+02 -.146E+03 -.531E+02 0.817E+02 0.145E+03 0.500E+01 -.660E+01 0.516E+00 0.548E-04 -.778E-04 0.735E-04 -.257E+02 0.747E+02 -.161E+03 0.281E+02 -.824E+02 0.162E+03 -.234E+01 0.778E+01 -.371E+00 -.491E-05 -.899E-04 0.147E-03 0.266E+02 -.340E+01 -.198E+03 -.307E+02 0.825E+00 0.204E+03 0.413E+01 0.260E+01 -.658E+01 -.857E-04 -.232E-04 0.247E-03 -.835E+02 -.341E+02 -.163E+03 0.903E+02 0.377E+02 0.164E+03 -.723E+01 -.341E+01 -.181E+01 -.104E-04 -.379E-04 0.127E-04 -.219E+02 0.985E+01 -.156E+03 0.214E+02 -.935E+01 0.156E+03 -.242E+01 0.153E+01 -.304E+01 -.406E-04 -.119E-04 -.397E-04 0.382E+02 -.552E+02 -.156E+03 -.366E+02 0.531E+02 0.155E+03 0.711E+00 -.123E+01 -.140E+01 0.443E-05 -.206E-05 0.913E-04 ----------------------------------------------------------------------------------------------- -.792E+02 -.830E+02 0.522E+02 0.647E-12 -.497E-13 0.909E-12 0.793E+02 0.830E+02 -.522E+02 0.510E-03 -.242E-02 0.247E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.21358 1.26639 9.04507 -0.003274 0.069548 0.116017 3.60745 1.20693 7.19747 -0.077293 -0.059040 -0.032110 2.95997 0.86496 14.26982 -0.045530 0.018914 0.058836 0.94443 3.87244 3.50819 -0.009435 -0.031657 0.013501 0.87618 3.72096 10.83849 -0.132096 0.428858 -0.560222 3.39064 3.61268 5.35788 -0.007029 0.015979 -0.042923 3.33676 3.39369 12.57598 -0.011408 -0.064926 -0.071227 1.22142 6.14950 8.95038 -0.094166 -0.195230 0.235744 3.66488 6.08197 7.18600 -0.025335 0.003957 0.079008 3.13705 5.79643 14.42482 0.207415 0.162638 0.517255 1.07195 8.73013 3.43572 0.007529 -0.006095 0.006400 0.82611 8.53496 10.86184 0.310612 -0.118335 -0.040060 3.47007 8.49364 5.35472 -0.007015 -0.038977 -0.048342 3.33589 8.18600 12.62600 -0.052268 0.118741 -0.042920 6.05402 1.68671 9.06180 0.024453 -0.054097 -0.170657 8.43817 0.96283 7.22206 0.075116 -0.022239 -0.066584 7.92520 1.18282 14.44504 0.003179 0.085930 0.100601 5.77992 3.59475 3.48153 0.049852 -0.009556 0.024731 5.81259 4.13731 10.80144 -0.242861 0.826276 -0.186220 8.21829 3.38571 5.37797 0.023446 0.043574 -0.045432 8.13599 3.44185 12.55816 -0.055754 -0.020588 0.023959 6.12592 6.61369 9.02469 -0.058017 -0.063202 0.140017 8.50051 5.89070 7.14882 0.057853 0.028148 0.056526 7.96218 6.40338 15.26732 0.145136 -0.068928 0.057775 5.85112 8.47203 3.45956 0.036959 -0.000938 0.034986 5.71534 9.01134 10.85393 0.326439 -0.660798 0.620776 8.31669 8.28469 5.30648 -0.000874 0.012353 -0.072516 8.16381 8.33934 12.76533 0.009051 0.053711 -0.014450 9.40330 3.77614 15.24466 -0.078054 -0.017275 -0.031262 5.30214 2.09912 15.25163 -0.061925 -0.359512 -0.267962 5.79545 4.85873 16.60053 -1.713464 1.457562 2.332365 0.66226 0.16681 2.42295 -0.010994 -0.012782 0.003623 0.75887 0.29854 10.27441 -0.127276 0.022581 -0.099682 2.90234 2.36454 6.28998 0.002412 0.018460 0.016470 2.96003 1.82678 12.94466 0.010850 0.009735 -0.034203 1.46938 2.63659 2.52250 0.007330 0.034828 -0.004929 1.48663 2.71351 9.72389 -0.025955 -0.153728 -0.097715 4.03951 4.78911 6.27773 0.021972 -0.082667 -0.024935 3.47042 4.27836 13.94159 0.046140 0.360628 0.319000 4.49760 3.02877 4.31449 0.033960 -0.020951 -0.007976 4.33448 3.67200 11.26242 -0.471571 -0.680109 1.291532 2.13493 4.26225 4.55615 -0.045074 0.021122 0.002234 1.89700 3.96034 12.04080 0.016835 0.021555 0.008738 2.56977 0.70314 8.34894 0.034620 -0.002248 -0.036717 1.47547 0.70798 14.92942 0.011168 0.016655 0.005062 0.10127 1.42851 7.87645 -0.040928 0.025510 -0.046319 8.73587 2.24509 15.41567 -0.035085 0.042408 -0.004203 0.45962 5.08884 2.57202 -0.007228 -0.007188 0.010978 0.65559 5.15467 10.10537 -0.247942 0.145025 -0.424459 2.96912 7.25033 6.28584 -0.015346 0.056786 -0.025387 3.66672 6.70406 13.15937 0.005977 -0.221330 0.169404 1.58035 7.44972 2.50044 0.003032 -0.007449 0.002516 1.36834 7.60243 9.65692 -0.034104 0.107386 0.018702 4.07443 9.68731 6.28742 0.021359 -0.037882 0.003783 3.64536 9.19692 13.86282 0.020094 -0.029061 -0.022886 4.60886 7.90561 4.34981 0.021670 0.003012 0.009350 4.25067 8.49844 11.33230 0.343972 0.170686 -0.341298 2.24022 9.12930 4.50392 -0.029947 0.024605 0.008367 1.78730 8.43658 12.17369 0.023131 -0.005111 0.017276 2.66471 5.64461 8.39878 0.059687 0.020913 -0.080997 0.24468 6.27738 7.66230 -0.017569 0.059602 -0.084851 9.03954 5.27360 15.88534 -0.027845 -0.030384 0.113061 5.40179 9.64412 2.45033 0.007473 -0.014526 -0.003115 5.57307 0.80063 10.34514 0.091480 -0.041710 0.221935 7.93010 1.91788 6.01076 -0.027530 0.033232 0.021263 7.62883 1.95204 13.02459 0.023016 0.010355 -0.034778 6.30340 2.32626 2.53849 -0.014573 0.019098 -0.003270 6.38445 3.18246 9.61212 0.076340 -0.062770 0.166429 8.53081 4.35370 6.64493 -0.008934 -0.096892 -0.052634 8.95092 4.17814 13.73106 -0.001575 0.019675 -0.066041 9.46665 3.22759 4.35691 0.061822 -0.028312 -0.018876 9.18737 3.20005 11.41404 1.158248 -0.318275 -1.821400 6.94432 3.96806 4.55966 -0.052904 0.015044 -0.004282 6.84596 4.25074 12.05570 -0.012331 0.016923 -0.021702 7.35881 0.96868 8.43178 -0.080593 0.024688 0.059874 6.50912 0.94654 15.25400 0.049376 -0.054598 -0.019971 4.91743 1.83061 7.91856 0.059708 0.012476 0.063228 3.84383 1.45854 15.52534 -0.266456 -0.205162 -0.061347 5.36508 4.78358 2.47861 -0.005764 0.001984 -0.024629 5.69316 5.66081 10.26478 -0.177698 0.055263 -0.341000 8.01512 6.79763 5.89224 -0.030729 0.045918 -0.013580 8.09467 6.99993 13.72985 0.023726 0.048348 -0.139217 6.34351 7.18914 2.52059 0.008617 0.012384 -0.001334 6.28342 8.11344 9.62901 -0.002397 0.106480 -0.076920 8.63301 9.22321 6.59846 0.009139 -0.035502 0.000903 8.63390 9.53120 13.90437 0.007251 -0.036662 -0.023276 9.56397 8.15141 4.28599 0.068966 -0.025674 -0.004334 9.09184 8.09275 11.38789 -0.787049 0.279531 1.744158 7.04670 8.88143 4.49138 -0.068359 0.044499 -0.020862 6.72382 8.84250 12.16617 -0.011460 -0.002622 -0.016113 7.52852 6.07982 8.43060 -0.013815 -0.011103 -0.025203 6.54547 5.59634 15.37944 -0.307525 0.372962 -0.763518 5.03364 6.65883 7.83177 -0.007459 0.019081 -0.064219 3.92335 5.95234 15.89367 -0.830271 1.504149 1.266383 5.53149 3.27319 16.31035 -0.551569 0.728880 0.028464 5.28833 2.64600 13.70156 0.021232 0.037509 -0.193373 8.08479 7.60019 16.37151 0.009626 0.081892 0.048209 1.17713 3.56402 15.76351 0.115897 -0.027933 0.007224 1.59798 6.30925 14.63756 -0.028722 -0.007662 -0.047814 6.85599 4.59960 17.83176 0.307104 0.103611 0.679485 4.42513 6.11089 18.16563 4.014686 -2.896058 1.945574 0.96997 1.11061 2.51920 0.002418 -0.016018 -0.009744 1.91101 2.92067 1.70578 0.007409 -0.015521 0.001094 0.89969 5.98315 2.57297 0.009205 0.007107 -0.005642 2.01151 7.69841 1.66639 0.000320 -0.013072 0.014220 5.73694 0.83651 2.53741 0.003863 -0.013268 -0.025096 6.67964 2.59178 1.68331 0.001364 -0.011419 0.005871 5.73957 5.70577 2.54378 0.013704 0.016467 -0.006468 6.73312 7.44186 1.66745 0.005535 -0.017624 0.010347 5.98646 2.23588 13.14458 0.014658 -0.004706 -0.019759 0.79584 0.15280 14.49920 -0.004448 -0.006117 -0.004039 7.48863 8.36282 16.28125 -0.001069 -0.002686 0.042122 1.43808 2.61985 15.79395 0.020242 0.001741 0.009020 1.12699 5.98475 15.42780 -0.024479 0.017166 0.029825 7.70925 5.03015 18.02543 -0.493442 0.233703 -0.319695 5.08508 5.70741 19.02819 -2.923353 2.042459 -3.239987 3.50294 6.73520 16.93968 2.393492 -3.352141 -2.261539 ----------------------------------------------------------------------------------- total drift: 0.057945 0.005112 0.034424 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -842.0245236849 eV energy without entropy= -842.0361195225 energy(sigma->0) = -842.02838896 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.985 0.502 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.607 0.929 0.474 2.010 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.628 0.964 0.477 2.070 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.121 13 0.619 0.975 0.508 2.102 14 0.626 0.995 0.524 2.146 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.952 0.476 2.048 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.560 2.231 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.944 0.469 2.032 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 0.600 0.895 0.435 1.930 29 0.623 0.956 0.474 2.053 30 0.630 0.991 0.510 2.132 31 0.607 0.851 0.393 1.851 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.980 0.006 4.221 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.236 2.996 0.006 4.238 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.008 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.958 0.006 4.200 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.238 2.988 0.006 4.232 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.235 56 1.235 2.991 0.006 4.231 57 1.232 3.003 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.233 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.952 0.006 4.199 63 1.239 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.990 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.242 2.999 0.007 4.248 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.241 76 1.241 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.973 0.008 4.225 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.972 0.004 4.205 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.189 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.239 2.989 0.006 4.235 93 1.231 3.007 0.005 4.242 94 1.250 2.841 0.005 4.097 95 1.233 2.999 0.005 4.238 96 1.246 2.984 0.011 4.240 97 1.243 2.957 0.011 4.211 98 1.246 2.958 0.011 4.215 99 1.245 2.960 0.011 4.215 100 1.238 2.963 0.009 4.211 101 1.267 2.731 0.004 4.002 102 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 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.149 0.006 0.000 0.155 116 0.116 0.002 0.000 0.118 117 0.079 0.001 0.000 0.080 -------------------------------------------------- tot 108.04 238.91 16.03 362.99 total amount of memory used by VASP MPI-rank0 426131. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12065. 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): 1063.707 User time (sec): 875.976 System time (sec): 187.731 Elapsed time (sec): 1063.825 Maximum memory used (kb): 942708. Average memory used (kb): N/A Minor page faults: 295030 Major page faults: 0 Voluntary context switches: 21997