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 2025.07.01 22:38:27 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64 4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.090 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.346 0.537- 39 1.63 43 1.64 35 1.65 41 1.68 8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.322 0.593 0.615- 39 1.61 99 1.62 51 1.63 94 1.64 11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.342 0.840 0.539- 51 1.62 57 1.62 55 1.63 59 1.63 15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.809 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.425 0.461- 41 1.62 80 1.62 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 0.354 0.536- 72 1.58 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 0.812 0.660 0.654- 92 1.63 97 1.64 82 1.67 62 1.69 25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.837 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72 29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.537 0.228 0.652- 95 1.60 78 1.63 96 1.66 76 1.68 31 0.580 0.513 0.717- 95 1.66 100 1.67 92 1.68 101 1.72 94 2.11 32 0.068 0.017 0.103- 102 1.00 11 1.61 33 0.078 0.031 0.439- 12 1.62 1 1.63 34 0.298 0.243 0.268- 2 1.63 6 1.63 35 0.302 0.185 0.551- 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 0.352 0.438 0.595- 10 1.61 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 1.68 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 0.406 0.513- 5 1.59 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.150 0.072 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.897 0.232 0.659- 17 1.65 29 1.67 48 0.047 0.522 0.110- 104 1.00 4 1.61 49 0.067 0.529 0.431- 5 1.63 8 1.63 50 0.305 0.744 0.268- 9 1.63 13 1.63 51 0.377 0.688 0.562- 14 1.62 10 1.63 52 0.162 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.780 0.412- 12 1.62 8 1.62 54 0.418 0.994 0.268- 2 1.63 13 1.63 55 0.374 0.944 0.592- 3 1.62 14 1.63 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.62 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.184 0.865 0.520- 14 1.63 12 1.63 60 0.273 0.579 0.358- 8 1.63 9 1.63 61 0.025 0.644 0.327- 23 1.62 8 1.62 62 0.922 0.541 0.679- 29 1.67 24 1.69 63 0.554 0.990 0.105- 106 1.00 25 1.61 64 0.572 0.082 0.442- 26 1.62 15 1.63 65 0.814 0.197 0.257- 16 1.62 20 1.62 66 0.781 0.202 0.557- 21 1.64 17 1.64 67 0.647 0.239 0.108- 107 0.97 18 1.67 68 0.655 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.920 0.430 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.943 0.328 0.487- 21 1.58 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.438 0.514- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.663 0.110 0.653- 17 1.65 30 1.68 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.390 0.153 0.662- 30 1.63 3 1.64 79 0.551 0.491 0.106- 108 1.00 18 1.61 80 0.584 0.581 0.438- 19 1.62 22 1.62 81 0.823 0.698 0.252- 23 1.62 27 1.63 82 0.829 0.719 0.588- 28 1.66 24 1.67 83 0.651 0.738 0.108- 109 0.97 25 1.66 84 0.645 0.833 0.411- 26 1.62 22 1.62 85 0.886 0.947 0.282- 16 1.62 27 1.63 86 0.878 0.980 0.595- 17 1.66 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.70 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.661 0.591 0.662- 24 1.63 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.409 0.601 0.674- 117 1.00 10 1.64 31 2.11 95 0.548 0.354 0.696- 30 1.60 31 1.66 96 0.539 0.276 0.584- 110 0.98 30 1.66 97 0.838 0.786 0.700- 112 0.97 24 1.64 98 0.120 0.370 0.673- 113 0.98 29 1.62 99 0.169 0.651 0.629- 114 0.97 10 1.62 100 0.701 0.488 0.766- 115 0.97 31 1.67 101 0.468 0.580 0.766- 116 0.97 31 1.72 102 0.100 0.114 0.108- 32 1.00 103 0.196 0.300 0.073- 36 0.97 104 0.092 0.614 0.110- 48 1.00 105 0.206 0.790 0.071- 52 0.97 106 0.589 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.589 0.586 0.109- 79 1.00 109 0.691 0.764 0.071- 83 0.97 110 0.611 0.229 0.562- 96 0.98 111 0.079 0.015 0.619- 45 0.98 112 0.773 0.861 0.697- 97 0.97 113 0.148 0.273 0.674- 98 0.98 114 0.120 0.613 0.661- 99 0.97 115 0.790 0.532 0.761- 100 0.97 116 0.518 0.604 0.801- 101 0.97 117 0.378 0.644 0.711- 94 1.00 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 0.301957650 0.088585410 0.608877590 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.341742260 0.345795260 0.536730330 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.321876080 0.593159340 0.614695870 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342425030 0.840427550 0.539133870 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.808919920 0.125176670 0.618101370 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.835050560 0.353880510 0.536278810 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.812106830 0.659983300 0.654111610 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.836735960 0.855923990 0.545820760 0.963005330 0.388967600 0.651163190 0.537480890 0.228041390 0.652185910 0.579708510 0.513131560 0.716651130 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.301603450 0.184831980 0.551369120 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.352060770 0.438317540 0.594782200 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195397010 0.406352930 0.513438320 0.263719420 0.072158670 0.356370560 0.150044070 0.071639350 0.637080920 0.010392970 0.146599630 0.336202620 0.897307140 0.231908500 0.658544960 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.377022570 0.688077160 0.562220310 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374207150 0.944370890 0.591750170 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183615610 0.864736900 0.519700580 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.922066730 0.540696580 0.679085800 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.781313410 0.202098800 0.556671990 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919824220 0.429551750 0.586131880 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703483990 0.437577840 0.514368510 0.755190000 0.099409530 0.359906590 0.663495070 0.110212630 0.653464670 0.504645980 0.187864810 0.338000330 0.390351580 0.152593060 0.662145480 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.829207140 0.719003050 0.587510800 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.878365560 0.979749140 0.595229020 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689806640 0.907068520 0.519325050 0.772605710 0.623934630 0.359856240 0.661228960 0.591464910 0.662407260 0.516571310 0.683355240 0.334295690 0.409282550 0.601039000 0.674369850 0.547718240 0.353636550 0.696273650 0.539001120 0.275761090 0.584237010 0.837795560 0.785985840 0.699502020 0.120016690 0.369637900 0.672884070 0.169359470 0.651219380 0.628638070 0.701469410 0.487828130 0.765762300 0.468313480 0.579781670 0.766489240 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 0.610879290 0.229109560 0.561954170 0.079425030 0.015163250 0.619191660 0.772517010 0.861208290 0.696975410 0.147991060 0.273171720 0.674202190 0.119606980 0.612648020 0.660884940 0.789521120 0.531678670 0.760617840 0.517698230 0.604201020 0.801092240 0.377623610 0.643807190 0.711036630 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 0.30195765 0.08858541 0.60887759 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34174226 0.34579526 0.53673033 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32187608 0.59315934 0.61469587 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34242503 0.84042755 0.53913387 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.80891992 0.12517667 0.61810137 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83505056 0.35388051 0.53627881 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81210683 0.65998330 0.65411161 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83673596 0.85592399 0.54582076 0.96300533 0.38896760 0.65116319 0.53748089 0.22804139 0.65218591 0.57970851 0.51313156 0.71665113 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30160345 0.18483198 0.55136912 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35206077 0.43831754 0.59478220 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19539701 0.40635293 0.51343832 0.26371942 0.07215867 0.35637056 0.15004407 0.07163935 0.63708092 0.01039297 0.14659963 0.33620262 0.89730714 0.23190850 0.65854496 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37702257 0.68807716 0.56222031 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37420715 0.94437089 0.59175017 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18361561 0.86473690 0.51970058 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92206673 0.54069658 0.67908580 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78131341 0.20209880 0.55667199 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91982422 0.42955175 0.58613188 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70348399 0.43757784 0.51436851 0.75519000 0.09940953 0.35990659 0.66349507 0.11021263 0.65346467 0.50464598 0.18786481 0.33800033 0.39035158 0.15259306 0.66214548 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82920714 0.71900305 0.58751080 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.87836556 0.97974914 0.59522902 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68980664 0.90706852 0.51932505 0.77260571 0.62393463 0.35985624 0.66122896 0.59146491 0.66240726 0.51657131 0.68335524 0.33429569 0.40928255 0.60103900 0.67436985 0.54771824 0.35363655 0.69627365 0.53900112 0.27576109 0.58423701 0.83779556 0.78598584 0.69950202 0.12001669 0.36963790 0.67288407 0.16935947 0.65121938 0.62863807 0.70146941 0.48782813 0.76576230 0.46831348 0.57978167 0.76648924 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 0.61087929 0.22910956 0.56195417 0.07942503 0.01516325 0.61919166 0.77251701 0.86120829 0.69697541 0.14799106 0.27317172 0.67420219 0.11960698 0.61264802 0.66088494 0.78952112 0.53167867 0.76061784 0.51769823 0.60420102 0.80109224 0.37762361 0.64380719 0.71103663 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.94237197 0.86320458 14.26458934 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33004594 3.36953967 12.57434642 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.13646352 5.77993442 14.40089814 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33669907 8.18939498 12.63065578 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.88237455 1.21976153 14.48068110 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13699987 3.44832493 12.56376835 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.91342883 6.43108847 15.32431748 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15342295 8.34039725 12.78731410 9.38383210 3.79022476 15.25524284 5.23738579 2.22210828 15.27920280 5.64886523 5.00011812 16.78947335 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.93892053 1.80106196 12.91729931 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.43059280 4.27110637 13.93436705 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90401099 3.95963298 12.02866866 2.56976642 0.70313717 8.34893544 1.46207743 0.69807675 14.92532793 0.10127243 1.42851371 7.87644740 8.74364791 2.25979063 15.42818059 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.67382857 6.70484403 13.17151751 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64639422 9.20225215 13.86333362 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78920926 8.42627307 12.17537888 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.98491328 5.26872050 15.90940481 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.61336789 1.96931538 13.04153325 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96306154 4.18568971 13.73171012 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85497311 4.26389850 12.05046085 7.35881302 0.96867827 8.43177642 6.46530828 1.07394713 15.30916118 4.91743192 1.83061483 7.91856357 3.80371071 1.48691561 15.51253242 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.08005972 7.00619580 13.76401502 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.55907509 9.54698914 13.94483501 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72169664 8.83876592 12.16658109 7.52851727 6.07981869 8.43059684 6.44322658 5.76342335 15.51866532 5.03363615 6.65883213 7.83177245 3.98818014 5.85671635 15.79892105 5.33714180 3.44594771 16.31207626 5.25219939 2.68710430 13.68731771 8.16374803 7.65889754 16.38770948 1.16948103 3.60186998 15.76411267 1.65029287 6.34569003 14.72753154 6.83534240 4.75355340 17.94003412 4.56339641 5.64957812 17.95706464 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 5.95260328 2.23251687 13.16528247 0.77394291 0.14775556 14.50622407 7.52765295 8.39188916 16.32851687 1.44207225 2.66187265 15.79499316 1.16548869 5.96983835 15.48300089 7.69334644 5.18084710 17.81951136 5.04461722 5.88752808 18.76773265 3.67968530 6.27346328 16.65793864 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426127. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12061. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4239647E+04 (-0.2386325E+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 = 45989.56955506 -Hartree energ DENC = -76096.42165832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24814269 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00412256 eigenvalues EBANDS = -1926.80520248 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4239.64663079 eV energy without entropy = 4239.65075335 energy(sigma->0) = 4239.64800498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4668117E+04 (-0.4571081E+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 = 45989.56955506 -Hartree energ DENC = -76096.42165832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24814269 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02605930 eigenvalues EBANDS = -6594.95209566 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.47008052 eV energy without entropy = -428.49613982 energy(sigma->0) = -428.47876695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5140141E+03 (-0.5117836E+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 = 45989.56955506 -Hartree energ DENC = -76096.42165832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24814269 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.09764716 eigenvalues EBANDS = -7109.03775406 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.48415107 eV energy without entropy = -942.58179823 energy(sigma->0) = -942.51670012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1224657E+02 (-0.1220088E+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 = 45989.56955506 -Hartree energ DENC = -76096.42165832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24814269 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.10276155 eigenvalues EBANDS = -7121.28943624 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.73071885 eV energy without entropy = -954.83348040 energy(sigma->0) = -954.76497270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4009254E+00 (-0.4003952E+00) number of electron 560.0000175 magnetization augmentation part 51.8963698 magnetization Broyden mixing: rms(total) = 0.81159E+01 rms(broyden)= 0.81103E+01 rms(prec ) = 0.84279E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -76096.42165832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24814269 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.10003405 eigenvalues EBANDS = -7121.68763418 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.13164429 eV energy without entropy = -955.23167834 energy(sigma->0) = -955.16498898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079438E+03 (-0.4699468E+02) number of electron 560.0000153 magnetization augmentation part 42.2640484 magnetization Broyden mixing: rms(total) = 0.37540E+01 rms(broyden)= 0.37517E+01 rms(prec ) = 0.37878E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1331 1.1331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77416.94273291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.02837169 PAW double counting = 45851.33148410 -45454.68933256 entropy T*S EENTRO = 0.11337700 eigenvalues EBANDS = -5753.31573264 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18783927 eV energy without entropy = -847.30121627 energy(sigma->0) = -847.22563160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.5330002E+00 (-0.1481810E+01) number of electron 560.0000149 magnetization augmentation part 41.5793915 magnetization Broyden mixing: rms(total) = 0.14746E+01 rms(broyden)= 0.14743E+01 rms(prec ) = 0.15027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2868 1.2480 1.3257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77635.13767482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.15646089 PAW double counting = 65377.46301258 -64980.51737431 entropy T*S EENTRO = 0.01392328 eigenvalues EBANDS = -5545.91991269 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65483902 eV energy without entropy = -846.66876230 energy(sigma->0) = -846.65948011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3418479E+00 (-0.1313230E+00) number of electron 560.0000149 magnetization augmentation part 41.7795761 magnetization Broyden mixing: rms(total) = 0.58591E+00 rms(broyden)= 0.58589E+00 rms(prec ) = 0.60384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5494 1.0957 1.0957 2.4568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77739.32627181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.27056883 PAW double counting = 75803.54199471 -75406.60899572 entropy T*S EENTRO = 0.01162290 eigenvalues EBANDS = -5445.48863610 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31299113 eV energy without entropy = -846.32461403 energy(sigma->0) = -846.31686543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.6687771E-01 (-0.5451072E-01) number of electron 560.0000149 magnetization augmentation part 41.7200643 magnetization Broyden mixing: rms(total) = 0.10057E+00 rms(broyden)= 0.10051E+00 rms(prec ) = 0.11221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 2.5059 1.2139 1.1022 0.9138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77864.25361835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84575527 PAW double counting = 83163.70286338 -82767.32449803 entropy T*S EENTRO = 0.01364152 eigenvalues EBANDS = -5325.51698325 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24611341 eV energy without entropy = -846.25975493 energy(sigma->0) = -846.25066058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.5026441E-02 (-0.6317199E-02) number of electron 560.0000149 magnetization augmentation part 41.6850466 magnetization Broyden mixing: rms(total) = 0.70209E-01 rms(broyden)= 0.70192E-01 rms(prec ) = 0.80089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 2.5724 1.4714 1.0354 0.9716 0.9716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77887.98746865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.44419483 PAW double counting = 82929.39040664 -82533.01534021 entropy T*S EENTRO = 0.01223806 eigenvalues EBANDS = -5302.37184369 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24108697 eV energy without entropy = -846.25332503 energy(sigma->0) = -846.24516632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.6418554E-02 (-0.1949249E-02) number of electron 560.0000149 magnetization augmentation part 41.6889427 magnetization Broyden mixing: rms(total) = 0.34530E-01 rms(broyden)= 0.34517E-01 rms(prec ) = 0.45176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4301 2.5355 1.9965 1.0030 1.0030 1.0214 1.0214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77907.04176514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.70479495 PAW double counting = 82662.82665867 -82266.36263193 entropy T*S EENTRO = 0.01191175 eigenvalues EBANDS = -5283.66036276 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23466842 eV energy without entropy = -846.24658016 energy(sigma->0) = -846.23863900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.3465702E-02 (-0.3701750E-03) number of electron 560.0000149 magnetization augmentation part 41.6860068 magnetization Broyden mixing: rms(total) = 0.14387E-01 rms(broyden)= 0.14382E-01 rms(prec ) = 0.26378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5259 2.9211 2.5098 1.1548 1.1548 0.9148 1.0128 1.0128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77923.01301143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82900546 PAW double counting = 82341.16776953 -81944.65053156 entropy T*S EENTRO = 0.01201157 eigenvalues EBANDS = -5267.86317233 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23120271 eV energy without entropy = -846.24321429 energy(sigma->0) = -846.23520657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.6271981E-03 (-0.4848845E-03) number of electron 560.0000149 magnetization augmentation part 41.6888530 magnetization Broyden mixing: rms(total) = 0.12751E-01 rms(broyden)= 0.12745E-01 rms(prec ) = 0.18578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4987 2.8575 2.5584 1.4698 1.0681 1.0681 1.0552 0.9563 0.9563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77943.94318527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95876860 PAW double counting = 82157.51910274 -81760.93949468 entropy T*S EENTRO = 0.01216750 eigenvalues EBANDS = -5247.12466046 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23057552 eV energy without entropy = -846.24274301 energy(sigma->0) = -846.23463135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3894056E-02 (-0.3382455E-03) number of electron 560.0000149 magnetization augmentation part 41.6890654 magnetization Broyden mixing: rms(total) = 0.75103E-02 rms(broyden)= 0.74991E-02 rms(prec ) = 0.11393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5465 3.1165 2.7202 2.0721 1.0243 1.0243 1.1104 1.1104 1.0063 0.7343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77955.64994314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98122095 PAW double counting = 82240.50626504 -81843.93500760 entropy T*S EENTRO = 0.01232665 eigenvalues EBANDS = -5235.43605752 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23446957 eV energy without entropy = -846.24679622 energy(sigma->0) = -846.23857846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.4124794E-02 (-0.9341731E-04) number of electron 560.0000149 magnetization augmentation part 41.6865917 magnetization Broyden mixing: rms(total) = 0.42277E-02 rms(broyden)= 0.42234E-02 rms(prec ) = 0.62047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6829 4.6535 2.6301 2.4162 1.0692 1.0692 1.0217 1.0217 1.0368 1.0368 0.8739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77966.07945899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02412492 PAW double counting = 82276.37926777 -81879.81279194 entropy T*S EENTRO = 0.01256046 eigenvalues EBANDS = -5225.04902263 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23859437 eV energy without entropy = -846.25115482 energy(sigma->0) = -846.24278119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.2235534E-02 (-0.4196290E-04) number of electron 560.0000149 magnetization augmentation part 41.6869438 magnetization Broyden mixing: rms(total) = 0.34546E-02 rms(broyden)= 0.34527E-02 rms(prec ) = 0.43765E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7187 5.1486 2.6264 2.4906 1.0326 1.0326 1.2810 1.2810 1.1666 1.1666 0.8962 0.7835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77971.43872628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03864918 PAW double counting = 82294.12175339 -81897.55346250 entropy T*S EENTRO = 0.01272355 eigenvalues EBANDS = -5219.70849328 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24082990 eV energy without entropy = -846.25355345 energy(sigma->0) = -846.24507108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1852707E-02 (-0.1201793E-04) number of electron 560.0000149 magnetization augmentation part 41.6867212 magnetization Broyden mixing: rms(total) = 0.18326E-02 rms(broyden)= 0.18315E-02 rms(prec ) = 0.24178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8361 6.2974 2.9925 2.4209 2.2258 1.0233 1.0233 1.1261 1.1261 1.0538 1.0538 0.8450 0.8450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77973.28660884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03515337 PAW double counting = 82290.15237783 -81893.58512231 entropy T*S EENTRO = 0.01277817 eigenvalues EBANDS = -5217.85798687 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24268261 eV energy without entropy = -846.25546078 energy(sigma->0) = -846.24694200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2886 total energy-change (2. order) :-0.9107363E-03 (-0.6845297E-05) number of electron 560.0000149 magnetization augmentation part 41.6867305 magnetization Broyden mixing: rms(total) = 0.97706E-03 rms(broyden)= 0.97585E-03 rms(prec ) = 0.12979E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8713 6.9835 3.0008 2.6228 2.3578 1.0060 1.0060 1.2054 1.2054 1.0547 1.0547 1.0650 0.8825 0.8825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77974.45367554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03145759 PAW double counting = 82287.11516403 -81890.54761163 entropy T*S EENTRO = 0.01288199 eigenvalues EBANDS = -5216.68853584 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24359334 eV energy without entropy = -846.25647534 energy(sigma->0) = -846.24788734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2922 total energy-change (2. order) :-0.3497626E-03 (-0.4078619E-05) number of electron 560.0000149 magnetization augmentation part 41.6867534 magnetization Broyden mixing: rms(total) = 0.75890E-03 rms(broyden)= 0.75780E-03 rms(prec ) = 0.93095E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8499 7.2136 3.4096 2.6985 2.3875 1.1701 1.1701 1.1682 1.1682 1.0017 1.0017 0.9765 0.8731 0.8731 0.7871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77974.76479629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03227843 PAW double counting = 82284.92921678 -81888.36057366 entropy T*S EENTRO = 0.01296318 eigenvalues EBANDS = -5216.37975760 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24394311 eV energy without entropy = -846.25690628 energy(sigma->0) = -846.24826416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1311371E-03 (-0.4686173E-06) number of electron 560.0000149 magnetization augmentation part 41.6868339 magnetization Broyden mixing: rms(total) = 0.57636E-03 rms(broyden)= 0.57621E-03 rms(prec ) = 0.68802E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8781 7.6475 3.5558 2.6046 2.2690 1.6806 1.1671 1.1671 1.0266 1.0266 1.1463 1.1043 1.1043 0.9605 0.8555 0.8555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77974.88961392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03113776 PAW double counting = 82284.28497403 -81887.71577949 entropy T*S EENTRO = 0.01298537 eigenvalues EBANDS = -5216.25450405 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24407424 eV energy without entropy = -846.25705961 energy(sigma->0) = -846.24840270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.7968429E-04 (-0.5406652E-06) number of electron 560.0000149 magnetization augmentation part 41.6868334 magnetization Broyden mixing: rms(total) = 0.27065E-03 rms(broyden)= 0.27028E-03 rms(prec ) = 0.35592E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9506 8.0019 4.3343 2.8361 2.5472 2.2986 1.0893 1.0893 1.0203 1.0203 1.2304 1.1011 1.1011 0.9197 0.8374 0.8910 0.8910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77975.00824389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03169435 PAW double counting = 82285.04354357 -81888.47413400 entropy T*S EENTRO = 0.01302245 eigenvalues EBANDS = -5216.13676245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24415393 eV energy without entropy = -846.25717638 energy(sigma->0) = -846.24849475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.3049472E-04 (-0.3366223E-06) number of electron 560.0000149 magnetization augmentation part 41.6868049 magnetization Broyden mixing: rms(total) = 0.13976E-03 rms(broyden)= 0.13939E-03 rms(prec ) = 0.19367E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9407 8.1201 4.5690 2.8374 2.5903 2.2243 1.1962 1.1962 1.3536 1.0193 1.0193 1.1410 1.1410 0.9696 0.9696 0.9011 0.9011 0.8421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77975.07786202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03264035 PAW double counting = 82284.07266906 -81887.50304011 entropy T*S EENTRO = 0.01306611 eigenvalues EBANDS = -5216.06838386 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24418442 eV energy without entropy = -846.25725054 energy(sigma->0) = -846.24853979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.3491135E-05 (-0.2046514E-06) number of electron 560.0000149 magnetization augmentation part 41.6868049 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45989.56955506 -Hartree energ DENC = -77975.10938475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03258657 PAW double counting = 82284.04797380 -81887.47846498 entropy T*S EENTRO = 0.01309193 eigenvalues EBANDS = -5216.03671653 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24418791 eV energy without entropy = -846.25727984 energy(sigma->0) = -846.24855189 -------------------------------------------------------------------------------------------------------- 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 -90.1814 2 -90.2220 3 -90.0687 4 -89.9709 5 -89.9099 6 -90.1914 7 -90.2660 8 -90.0795 9 -90.1683 10 -89.9515 11 -89.9504 12 -90.2786 13 -90.1815 14 -90.1519 15 -90.3227 16 -90.2006 17 -90.9687 18 -89.9842 19 -90.2125 20 -90.1610 21 -90.2585 22 -90.1124 23 -90.0989 24 -90.4442 25 -89.9692 26 -90.4050 27 -90.1589 28 -91.1118 29 -90.6073 30 -90.4018 31 -90.2337 32 -75.4845 33 -76.1659 34 -76.0972 35 -75.9108 36 -76.4970 37 -75.9684 38 -76.0917 39 -75.7861 40 -76.0553 41 -76.0515 42 -76.0625 43 -75.6048 44 -76.0920 45 -76.1589 46 -76.0960 47 -76.5313 48 -75.5089 49 -75.8634 50 -76.0526 51 -76.0609 52 -76.4802 53 -76.0909 54 -76.1068 55 -76.0931 56 -76.0470 57 -76.1524 58 -76.0464 59 -76.2188 60 -76.0258 61 -75.9882 62 -76.3744 63 -75.5150 64 -76.3497 65 -76.0806 66 -76.7082 67 -76.5437 68 -76.2703 69 -76.0596 70 -76.3921 71 -76.0648 72 -76.1762 73 -76.0470 74 -76.3227 75 -76.1615 76 -76.4853 77 -76.1873 78 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----------------------------------------------------------------------------------- 1.21358 1.26639 9.04507 0.000965 0.103610 0.150295 3.60745 1.20693 7.19747 -0.073172 -0.054600 0.011116 2.94237 0.86320 14.26459 -0.006892 0.044620 -0.016203 0.94443 3.87244 3.50819 -0.012092 -0.033733 0.057441 0.87618 3.72096 10.83849 -0.228242 0.390606 -0.655382 3.39064 3.61268 5.35788 -0.005263 0.015368 0.002375 3.33005 3.36954 12.57435 0.240490 0.051773 -0.242410 1.22142 6.14950 8.95038 -0.105137 -0.212132 0.276702 3.66488 6.08197 7.18600 -0.018298 0.003973 0.125321 3.13646 5.77993 14.40090 -0.073343 -0.016910 -0.273413 1.07195 8.73013 3.43572 0.003083 -0.002252 0.055417 0.82611 8.53496 10.86184 0.274697 -0.144653 0.019926 3.47007 8.49364 5.35472 -0.006194 -0.040622 -0.000748 3.33670 8.18939 12.63066 0.064994 0.079855 -0.148038 6.05402 1.68671 9.06180 0.028747 -0.031802 -0.129328 8.43817 0.96283 7.22206 0.075461 -0.017095 -0.021508 7.88237 1.21976 14.48068 -0.007871 0.003551 -0.038842 5.77992 3.59475 3.48153 0.051450 -0.013155 0.069525 5.81259 4.13731 10.80144 -0.214003 0.825004 -0.077326 8.21829 3.38571 5.37797 0.024255 0.040183 0.000488 8.13700 3.44832 12.56377 0.016261 0.031990 -0.064168 6.12592 6.61369 9.02469 -0.059391 -0.070297 0.196089 8.50051 5.89070 7.14882 0.058224 0.032097 0.105715 7.91343 6.43109 15.32432 0.080308 0.065912 -0.058164 5.85112 8.47203 3.45956 0.038358 -0.000095 0.086275 5.71534 9.01134 10.85393 0.386171 -0.678464 0.647514 8.31669 8.28469 5.30648 -0.000585 0.006154 -0.024306 8.15342 8.34040 12.78731 0.005452 0.038295 -0.058142 9.38383 3.79022 15.25524 0.003771 0.056509 -0.048926 5.23739 2.22211 15.27920 -0.043856 -0.107567 -0.063939 5.64887 5.00012 16.78947 -0.046627 0.059260 0.229300 0.66226 0.16681 2.42295 -0.010172 -0.010890 -0.013607 0.75887 0.29854 10.27441 -0.104906 0.006621 -0.086605 2.90234 2.36454 6.28998 0.001326 0.027675 -0.005266 2.93892 1.80106 12.91730 0.033669 0.071728 0.061737 1.46938 2.63659 2.52250 0.010197 0.028493 -0.020424 1.48663 2.71351 9.72389 -0.034236 -0.194799 -0.148486 4.03951 4.78911 6.27773 0.019881 -0.094497 -0.047673 3.43059 4.27111 13.93437 0.002079 -0.118330 0.020875 4.49760 3.02877 4.31449 0.043912 -0.020749 -0.030249 4.33448 3.67200 11.26242 -0.505398 -0.717580 1.321759 2.13493 4.26225 4.55615 -0.056181 0.022043 -0.020448 1.90401 3.95963 12.02867 -0.002779 0.028956 0.084816 2.56977 0.70314 8.34894 0.043717 -0.007062 -0.056021 1.46208 0.69808 14.92533 -0.037221 0.032612 0.015397 0.10127 1.42851 7.87645 -0.051984 0.018542 -0.066395 8.74365 2.25979 15.42818 -0.084357 -0.021768 0.066053 0.45962 5.08884 2.57202 -0.005692 0.000170 -0.005407 0.65559 5.15467 10.10537 -0.254232 0.173018 -0.451720 2.96912 7.25033 6.28584 -0.016937 0.068743 -0.048989 3.67383 6.70484 13.17152 -0.011621 -0.003809 -0.027332 1.58035 7.44972 2.50044 0.007828 -0.014679 -0.017127 1.36834 7.60243 9.65692 -0.027353 0.112268 0.006527 4.07443 9.68731 6.28742 0.020069 -0.050148 -0.018747 3.64639 9.20225 13.86333 0.034232 -0.108785 0.027472 4.60886 7.90561 4.34981 0.032796 0.003305 -0.015597 4.25067 8.49844 11.33230 0.253750 0.120014 -0.237500 2.24022 9.12930 4.50392 -0.041337 0.024589 -0.016095 1.78921 8.42627 12.17538 -0.025426 0.004227 0.003353 2.66471 5.64461 8.39878 0.068029 0.024324 -0.101607 0.24468 6.27738 7.66230 -0.025006 0.060784 -0.106114 8.98491 5.26872 15.90940 -0.133302 0.003181 0.040147 5.40179 9.64412 2.45033 0.005064 -0.012505 -0.023304 5.57307 0.80063 10.34514 0.087658 -0.045858 0.215127 7.93010 1.91788 6.01076 -0.028906 0.042592 -0.000511 7.61337 1.96932 13.04153 -0.033130 0.028302 0.049754 6.30340 2.32626 2.53849 -0.014870 0.012904 -0.017417 6.38445 3.18246 9.61212 0.083397 -0.085241 0.142229 8.53081 4.35370 6.64493 -0.010346 -0.108336 -0.075734 8.96306 4.18569 13.73171 -0.039672 0.017517 -0.069463 9.46665 3.22759 4.35691 0.073618 -0.025821 -0.041199 9.18737 3.20005 11.41404 1.062336 -0.338736 -1.681336 6.94432 3.96806 4.55966 -0.065167 0.016220 -0.027427 6.85497 4.26390 12.05046 -0.062503 0.006933 -0.051554 7.35881 0.96868 8.43178 -0.071092 0.019576 0.037713 6.46531 1.07395 15.30916 -0.010848 0.055578 -0.000569 4.91743 1.83061 7.91856 0.046450 0.006653 0.040405 3.80371 1.48692 15.51253 -0.016277 0.017606 0.020571 5.36508 4.78358 2.47861 -0.008199 0.010341 -0.042077 5.69316 5.66081 10.26478 -0.198180 0.089411 -0.387301 8.01512 6.79763 5.89224 -0.032250 0.057265 -0.037607 8.08006 7.00620 13.76402 -0.014498 -0.006785 -0.073457 6.34351 7.18914 2.52059 0.008448 0.006860 -0.020457 6.28342 8.11344 9.62901 -0.011569 0.103787 -0.100388 8.63301 9.22321 6.59846 0.008101 -0.046693 -0.021379 8.55908 9.54699 13.94484 0.106273 -0.056671 -0.016953 9.56397 8.15141 4.28599 0.082270 -0.023228 -0.028647 9.09184 8.09275 11.38789 -0.989479 0.341649 2.156493 7.04670 8.88143 4.49138 -0.081487 0.045108 -0.045722 6.72170 8.83877 12.16658 -0.087651 0.002450 -0.082517 7.52852 6.07982 8.43060 -0.001347 -0.013722 -0.052325 6.44323 5.76342 15.51867 -0.079153 0.070742 0.095402 5.03364 6.65883 7.83177 -0.022674 0.018279 -0.091574 3.98818 5.85672 15.79892 0.088369 0.249251 0.585564 5.33714 3.44595 16.31208 0.000925 0.048177 -0.017202 5.25220 2.68710 13.68732 0.010194 0.018471 -0.010136 8.16375 7.65890 16.38771 -0.005107 -0.025200 0.052147 1.16948 3.60187 15.76411 0.025917 0.029197 0.027059 1.65029 6.34569 14.72753 -0.259748 0.099856 -0.083096 6.83534 4.75355 17.94003 0.266334 -0.016809 0.180325 4.56340 5.64958 17.95706 0.276821 0.019062 -0.146496 0.96997 1.11061 2.51920 0.001890 -0.016020 -0.005287 1.91101 2.92067 1.70578 0.006082 -0.015638 0.008056 0.89969 5.98315 2.57297 0.006662 0.001950 0.000279 2.01151 7.69841 1.66639 -0.001919 -0.011659 0.025602 5.73694 0.83651 2.53741 0.005007 -0.011284 -0.020322 6.67964 2.59178 1.68331 0.003038 -0.010637 0.010193 5.73957 5.70577 2.54378 0.013959 0.012087 -0.000595 6.73312 7.44186 1.66745 0.008765 -0.018187 0.019584 5.95260 2.23252 13.16528 -0.022209 0.062826 -0.005255 0.77394 0.14776 14.50622 -0.036804 -0.021789 -0.017329 7.52765 8.39189 16.32852 0.055969 0.036891 0.047537 1.44207 2.66187 15.79499 0.057337 -0.011825 0.013481 1.16549 5.96984 15.48300 -0.096941 0.001675 0.067114 7.69335 5.18085 17.81951 0.251202 -0.028236 -0.094335 5.04462 5.88753 18.76773 0.047056 -0.230002 0.023388 3.67969 6.27346 16.65794 0.017821 -0.261914 -0.648433 ----------------------------------------------------------------------------------- total drift: 0.064396 0.044666 0.019085 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2441879135 eV energy without entropy= -846.2572798414 energy(sigma->0) = -846.24855189 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.987 0.503 2.121 4 0.627 0.982 0.503 2.113 5 0.625 0.999 0.533 2.157 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.472 2.004 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.998 0.514 2.144 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.625 0.992 0.522 2.140 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.474 2.041 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.556 2.223 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.936 0.461 2.015 25 0.629 0.983 0.500 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.597 0.881 0.423 1.901 29 0.624 0.960 0.478 2.062 30 0.622 0.966 0.489 2.077 31 0.598 0.891 0.435 1.923 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.227 35 1.237 2.976 0.006 4.219 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.237 3.006 0.006 4.249 40 1.235 2.990 0.006 4.230 41 1.234 2.975 0.005 4.214 42 1.234 2.991 0.005 4.230 43 1.237 3.011 0.006 4.254 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.963 0.006 4.205 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.237 2.992 0.006 4.236 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 3.002 0.005 4.240 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 4.230 61 1.233 3.001 0.005 4.240 62 1.240 2.951 0.006 4.197 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.001 0.005 4.239 70 1.241 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.004 0.005 4.241 76 1.240 2.951 0.006 4.197 77 1.231 3.005 0.005 4.241 78 1.242 2.974 0.007 4.223 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.228 2.964 0.004 4.197 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.232 2.948 0.005 4.185 87 1.229 3.009 0.004 4.242 88 1.239 2.949 0.005 4.193 89 1.233 2.995 0.005 4.233 90 1.229 2.981 0.004 4.214 91 1.231 3.007 0.005 4.244 92 1.239 2.969 0.006 4.214 93 1.231 3.007 0.005 4.242 94 1.237 2.992 0.008 4.237 95 1.227 2.997 0.004 4.229 96 1.245 2.979 0.010 4.234 97 1.245 2.952 0.011 4.207 98 1.245 2.959 0.011 4.215 99 1.243 2.968 0.011 4.221 100 1.243 2.959 0.011 4.213 101 1.248 2.939 0.011 4.197 102 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 0.155 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.155 0.006 0.000 0.162 116 0.154 0.006 0.000 0.160 117 0.137 0.006 0.000 0.143 -------------------------------------------------- tot 108.09 239.26 16.07 363.42 total amount of memory used by VASP MPI-rank0 426127. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12061. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1048.668 User time (sec): 866.693 System time (sec): 181.976 Elapsed time (sec): 1048.626 Maximum memory used (kb): 944276. Average memory used (kb): N/A Minor page faults: 292031 Major page faults: 0 Voluntary context switches: 21338