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 04:29:48 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.089 0.609- 55 1.62 45 1.64 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 0.344 0.350 0.538- 39 1.63 43 1.65 35 1.66 41 1.69 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 1.61 51 1.62 99 1.63 94 1.69 11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.839 0.539- 51 1.61 57 1.62 55 1.62 59 1.63 15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.835 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.809 0.654 0.652- 92 1.63 97 1.65 82 1.68 62 1.70 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 1.66 88 1.68 86 1.71 29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.67 30 0.542 0.224 0.652- 95 1.62 78 1.63 96 1.66 76 1.70 31 0.575 0.518 0.716- 100 1.67 95 1.68 92 1.69 101 1.76 94 2.05 32 0.068 0.017 0.103- 102 1.00 11 1.61 33 0.078 0.031 0.439- 12 1.62 1 1.63 34 0.298 0.243 0.268- 2 1.63 6 1.63 35 0.303 0.188 0.553- 3 1.64 7 1.66 36 0.151 0.271 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.358 0.441 0.596- 10 1.61 7 1.63 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.69 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.60 7 1.65 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.64 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.67 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 0.378 0.689 0.564- 14 1.61 10 1.62 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 1.62 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 0.924 0.540 0.679- 29 1.67 24 1.70 63 0.554 0.990 0.105- 106 1.00 25 1.61 64 0.572 0.082 0.442- 26 1.62 15 1.63 65 0.814 0.197 0.257- 16 1.62 20 1.62 66 0.784 0.200 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 0.920 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.943 0.328 0.487- 21 1.57 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.436 0.514- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.666 0.100 0.651- 17 1.65 30 1.70 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.395 0.149 0.662- 30 1.63 3 1.65 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 0.833 0.717 0.586- 28 1.66 24 1.68 83 0.651 0.738 0.108- 109 0.97 25 1.66 84 0.645 0.833 0.411- 26 1.62 22 1.62 85 0.886 0.947 0.282- 16 1.62 27 1.63 86 0.886 0.979 0.594- 17 1.66 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 0.659 0.582 0.659- 24 1.63 31 1.69 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.409 0.610 0.678- 117 1.05 10 1.69 31 2.05 95 0.553 0.354 0.695- 30 1.62 31 1.68 96 0.541 0.270 0.584- 110 0.99 30 1.66 97 0.830 0.779 0.699- 112 0.97 24 1.65 98 0.121 0.366 0.673- 113 0.98 29 1.63 99 0.166 0.647 0.626- 114 0.97 10 1.63 100 0.691 0.483 0.766- 115 0.97 31 1.67 101 0.474 0.604 0.767- 116 1.00 31 1.76 102 0.100 0.114 0.108- 32 1.00 103 0.196 0.300 0.073- 36 0.97 104 0.092 0.614 0.110- 48 1.00 105 0.206 0.790 0.071- 52 0.97 106 0.589 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.589 0.586 0.109- 79 1.00 109 0.691 0.764 0.071- 83 0.97 110 0.614 0.228 0.560- 96 0.99 111 0.081 0.015 0.619- 45 0.98 112 0.768 0.857 0.695- 97 0.97 113 0.148 0.269 0.674- 98 0.98 114 0.116 0.614 0.660- 99 0.97 115 0.780 0.527 0.768- 100 0.97 116 0.504 0.603 0.808- 101 1.00 117 0.384 0.651 0.718- 94 1.05 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 0.303416240 0.088587070 0.608870290 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.343939350 0.349913380 0.538177480 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.322408900 0.595496790 0.616110610 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342811260 0.839465970 0.539088090 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.812541810 0.121965090 0.616956450 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.835119210 0.353354060 0.536135910 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.809371990 0.654479720 0.652087280 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837929710 0.855802430 0.545086070 0.964469260 0.387586150 0.650844380 0.542132930 0.223744080 0.652038960 0.574803030 0.517629590 0.715590680 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.302648530 0.188277180 0.552538590 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.357551410 0.441212730 0.596451280 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195806540 0.407010560 0.513997100 0.263719420 0.072158670 0.356370560 0.150830970 0.071887710 0.637294330 0.010392970 0.146599630 0.336202620 0.896466140 0.230760790 0.658279400 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.377666380 0.689102020 0.563692490 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374355250 0.943767670 0.591531060 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.184033130 0.864782670 0.519594090 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.923741860 0.539981130 0.678766870 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.783691180 0.200401310 0.555965110 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919807780 0.428874030 0.585982850 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.702964390 0.436389370 0.514428870 0.755190000 0.099409530 0.359906590 0.666124900 0.100315840 0.651336820 0.504645980 0.187864810 0.338000330 0.394586410 0.148588440 0.662463210 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.832660350 0.717319560 0.586229300 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.886131360 0.978564220 0.593550750 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.690265740 0.907395270 0.519164540 0.772605710 0.623934630 0.359856240 0.659411070 0.581895900 0.658803180 0.516571310 0.683355240 0.334295690 0.408770970 0.609782140 0.678272240 0.552831750 0.354049260 0.694927090 0.541354250 0.269885980 0.583796390 0.829906440 0.779408240 0.698718040 0.121113940 0.365975440 0.672899820 0.165598810 0.646907390 0.626399550 0.690668940 0.483155030 0.766017710 0.474375350 0.603756610 0.766688700 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 0.614279980 0.228261670 0.560373750 0.080924720 0.014746600 0.618934260 0.768438140 0.857482040 0.695020930 0.148375610 0.269240720 0.674498820 0.115724400 0.614123970 0.659797840 0.779545610 0.527231540 0.767801530 0.504212710 0.603495430 0.807710740 0.384376860 0.651409040 0.718251840 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 0.30341624 0.08858707 0.60887029 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34393935 0.34991338 0.53817748 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32240890 0.59549679 0.61611061 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34281126 0.83946597 0.53908809 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81254181 0.12196509 0.61695645 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83511921 0.35335406 0.53613591 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.80937199 0.65447972 0.65208728 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83792971 0.85580243 0.54508607 0.96446926 0.38758615 0.65084438 0.54213293 0.22374408 0.65203896 0.57480303 0.51762959 0.71559068 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30264853 0.18827718 0.55253859 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35755141 0.44121273 0.59645128 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19580654 0.40701056 0.51399710 0.26371942 0.07215867 0.35637056 0.15083097 0.07188771 0.63729433 0.01039297 0.14659963 0.33620262 0.89646614 0.23076079 0.65827940 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37766638 0.68910202 0.56369249 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37435525 0.94376767 0.59153106 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18403313 0.86478267 0.51959409 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92374186 0.53998113 0.67876687 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78369118 0.20040131 0.55596511 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91980778 0.42887403 0.58598285 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70296439 0.43638937 0.51442887 0.75519000 0.09940953 0.35990659 0.66612490 0.10031584 0.65133682 0.50464598 0.18786481 0.33800033 0.39458641 0.14858844 0.66246321 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.83266035 0.71731956 0.58622930 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88613136 0.97856422 0.59355075 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.69026574 0.90739527 0.51916454 0.77260571 0.62393463 0.35985624 0.65941107 0.58189590 0.65880318 0.51657131 0.68335524 0.33429569 0.40877097 0.60978214 0.67827224 0.55283175 0.35404926 0.69492709 0.54135425 0.26988598 0.58379639 0.82990644 0.77940824 0.69871804 0.12111394 0.36597544 0.67289982 0.16559881 0.64690739 0.62639955 0.69066894 0.48315503 0.76601771 0.47437535 0.60375661 0.76668870 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 0.61427998 0.22826167 0.56037375 0.08092472 0.01474660 0.61893426 0.76843814 0.85748204 0.69502093 0.14837561 0.26924072 0.67449882 0.11572440 0.61412397 0.65979784 0.77954561 0.52723154 0.76780153 0.50421271 0.60349543 0.80771074 0.38437686 0.65140904 0.71825184 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95658494 0.86322076 14.26441832 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.35145509 3.40966795 12.60824978 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.14165549 5.80271128 14.43404222 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.34046262 8.18002504 12.62958326 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.91766741 1.18846687 14.45385828 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13766882 3.44319503 12.56042054 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.88677967 6.37745983 15.27689213 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.16505523 8.33921273 12.77010202 9.39809710 3.77676347 15.24777386 5.28271675 2.18023391 15.27576010 5.60106466 5.04394837 16.76462946 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.94910412 1.83463309 12.94469727 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.48409536 4.29931803 13.97346972 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90800158 3.96604114 12.04175958 2.56976642 0.70313717 8.34893544 1.46974524 0.70049685 14.93032763 0.10127243 1.42851371 7.87644740 8.73545294 2.24860698 15.42195913 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.68010206 6.71483060 13.20600727 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64783735 9.19637418 13.85820038 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.79327771 8.42671907 12.17288407 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 9.00123628 5.26174892 15.90193302 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.63653764 1.95277449 13.02497269 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96290135 4.17908579 13.72821870 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.84990996 4.25231767 12.05187495 7.35881302 0.96867827 8.43177642 6.49093419 0.97750965 15.25931059 4.91743192 1.83061483 7.91856357 3.84497625 1.44789331 15.51997610 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.11370890 6.98979133 13.73399245 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.63474753 9.53544290 13.90551703 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72617026 8.84194988 12.16282071 7.52851727 6.07981869 8.43059684 6.42551248 5.67017986 15.43423008 5.03363615 6.65883213 7.83177245 3.98319514 5.94191230 15.89034499 5.38696948 3.44996929 16.28052949 5.27512905 2.62985535 13.67699501 8.08687392 7.59480330 16.36934265 1.18017299 3.56618180 15.76448166 1.61364780 6.30367262 14.67508821 6.73009917 4.70801722 17.94601778 4.62246521 5.88319761 17.96173752 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 5.98574069 2.22425476 13.12825690 0.78855637 0.14369559 14.50019378 7.48790714 8.35557939 16.28272794 1.44581942 2.62356773 15.80194252 1.12765559 5.98422048 15.45753266 7.59614188 5.13751284 17.98780855 4.91320999 5.88065259 18.92278875 3.74549112 6.34753814 16.82697427 -------------------------------------------------------------------------------------------------------- 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 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4234374E+04 (-0.2385446E+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 = 46038.42482186 -Hartree energ DENC = -76156.60601990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81190747 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00725246 eigenvalues EBANDS = -1920.32384045 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4234.37403784 eV energy without entropy = 4234.36678538 energy(sigma->0) = 4234.37162035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4658860E+04 (-0.4561220E+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 = 46038.42482186 -Hartree energ DENC = -76156.60601990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81190747 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02199104 eigenvalues EBANDS = -6579.19878202 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.48616515 eV energy without entropy = -424.50815619 energy(sigma->0) = -424.49349550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5171206E+03 (-0.5148222E+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 = 46038.42482186 -Hartree energ DENC = -76156.60601990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81190747 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01364092 eigenvalues EBANDS = -7096.31102493 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.60675817 eV energy without entropy = -941.62039909 energy(sigma->0) = -941.61130514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1243086E+02 (-0.1238538E+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 = 46038.42482186 -Hartree energ DENC = -76156.60601990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81190747 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01369832 eigenvalues EBANDS = -7108.74193927 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.03761511 eV energy without entropy = -954.05131344 energy(sigma->0) = -954.04218122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4041396E+00 (-0.4035819E+00) number of electron 560.0000362 magnetization augmentation part 51.8744396 magnetization Broyden mixing: rms(total) = 0.80910E+01 rms(broyden)= 0.80853E+01 rms(prec ) = 0.84034E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -76156.60601990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.81190747 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01365258 eigenvalues EBANDS = -7109.14603314 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.44175473 eV energy without entropy = -954.45540731 energy(sigma->0) = -954.44630559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1078209E+03 (-0.4698484E+02) number of electron 560.0000306 magnetization augmentation part 42.2340080 magnetization Broyden mixing: rms(total) = 0.37403E+01 rms(broyden)= 0.37380E+01 rms(prec ) = 0.37733E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1317 1.1317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -77470.99315580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.47196668 PAW double counting = 45728.29573193 -45331.58858103 entropy T*S EENTRO = 0.01159972 eigenvalues EBANDS = -5746.96036856 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62081420 eV energy without entropy = -846.63241392 energy(sigma->0) = -846.62468077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4432598E+00 (-0.1461916E+01) number of electron 560.0000305 magnetization augmentation part 41.5541915 magnetization Broyden mixing: rms(total) = 0.14543E+01 rms(broyden)= 0.14541E+01 rms(prec ) = 0.14829E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 1.2738 1.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -77685.93161956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.44362370 PAW double counting = 65096.38779868 -64699.33229124 entropy T*S EENTRO = 0.01159826 eigenvalues EBANDS = -5542.89865710 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17755440 eV energy without entropy = -846.18915266 energy(sigma->0) = -846.18142049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3542850E+00 (-0.9653388E-01) number of electron 560.0000305 magnetization augmentation part 41.7672814 magnetization Broyden mixing: rms(total) = 0.59883E+00 rms(broyden)= 0.59881E+00 rms(prec ) = 0.61691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5553 1.0829 1.0829 2.5000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -77790.81183124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.32487925 PAW double counting = 74873.28006647 -74476.27262109 entropy T*S EENTRO = 0.01159881 eigenvalues EBANDS = -5441.49735441 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.82326936 eV energy without entropy = -845.83486817 energy(sigma->0) = -845.82713563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.7376823E-01 (-0.4271385E-01) number of electron 560.0000305 magnetization augmentation part 41.6923762 magnetization Broyden mixing: rms(total) = 0.86690E-01 rms(broyden)= 0.86647E-01 rms(prec ) = 0.99925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4930 2.5160 1.0343 1.0343 1.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -77926.93447784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.24074287 PAW double counting = 82701.89754635 -82305.44823692 entropy T*S EENTRO = 0.01159875 eigenvalues EBANDS = -5310.65866720 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.74950112 eV energy without entropy = -845.76109988 energy(sigma->0) = -845.75336737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.5676117E-02 (-0.6978794E-02) number of electron 560.0000305 magnetization augmentation part 41.6503876 magnetization Broyden mixing: rms(total) = 0.57474E-01 rms(broyden)= 0.57443E-01 rms(prec ) = 0.68733E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 2.5599 1.6470 1.0161 1.0161 0.7289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -77955.06136926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.80127520 PAW double counting = 82267.35923537 -81870.87283169 entropy T*S EENTRO = 0.01159856 eigenvalues EBANDS = -5283.12372604 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.74382501 eV energy without entropy = -845.75542356 energy(sigma->0) = -845.74769119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.6674774E-02 (-0.7222932E-03) number of electron 560.0000305 magnetization augmentation part 41.6639325 magnetization Broyden mixing: rms(total) = 0.31786E-01 rms(broyden)= 0.31782E-01 rms(prec ) = 0.44047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4816 2.4907 2.2862 1.0335 1.0335 1.0229 1.0229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -77970.55357250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.93893746 PAW double counting = 82063.56982709 -81666.99425300 entropy T*S EENTRO = 0.01159899 eigenvalues EBANDS = -5267.85168113 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73715023 eV energy without entropy = -845.74874923 energy(sigma->0) = -845.74101656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.6392991E-02 (-0.7456718E-03) number of electron 560.0000305 magnetization augmentation part 41.6632509 magnetization Broyden mixing: rms(total) = 0.12707E-01 rms(broyden)= 0.12694E-01 rms(prec ) = 0.24357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5099 2.9556 2.5067 1.1543 1.1543 0.9298 0.9344 0.9344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -77993.97946528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.10478153 PAW double counting = 81728.57768592 -81331.93204651 entropy T*S EENTRO = 0.01160061 eigenvalues EBANDS = -5244.65530637 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73075724 eV energy without entropy = -845.74235786 energy(sigma->0) = -845.73462411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.5100691E-03 (-0.5264721E-03) number of electron 560.0000305 magnetization augmentation part 41.6691235 magnetization Broyden mixing: rms(total) = 0.14856E-01 rms(broyden)= 0.14849E-01 rms(prec ) = 0.20126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5172 3.1731 2.5367 1.1511 1.1511 1.1668 1.1668 0.8961 0.8961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -78012.39867829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.19424248 PAW double counting = 81641.52600548 -81244.82816854 entropy T*S EENTRO = 0.01160324 eigenvalues EBANDS = -5226.37724441 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73024717 eV energy without entropy = -845.74185042 energy(sigma->0) = -845.73411492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3409600E-02 (-0.3727352E-03) number of electron 560.0000305 magnetization augmentation part 41.6668617 magnetization Broyden mixing: rms(total) = 0.10374E-01 rms(broyden)= 0.10363E-01 rms(prec ) = 0.13696E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6237 3.5776 2.3694 2.3694 1.1500 1.1500 1.0478 0.9419 1.0036 1.0036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -78024.13470430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.23432684 PAW double counting = 81692.29151291 -81295.59559233 entropy T*S EENTRO = 0.01160461 eigenvalues EBANDS = -5214.68279736 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73365677 eV energy without entropy = -845.74526138 energy(sigma->0) = -845.73752498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5119253E-02 (-0.1427809E-03) number of electron 560.0000305 magnetization augmentation part 41.6653863 magnetization Broyden mixing: rms(total) = 0.40172E-02 rms(broyden)= 0.40099E-02 rms(prec ) = 0.58553E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7597 5.1751 2.7778 2.4696 1.0895 1.0895 1.1050 1.1050 0.9143 0.9356 0.9356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -78035.61529834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.26934744 PAW double counting = 81795.38895474 -81398.69987226 entropy T*S EENTRO = 0.01160777 eigenvalues EBANDS = -5203.23550823 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.73877603 eV energy without entropy = -845.75038379 energy(sigma->0) = -845.74264528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2555681E-02 (-0.5353812E-04) number of electron 560.0000305 magnetization augmentation part 41.6633070 magnetization Broyden mixing: rms(total) = 0.38019E-02 rms(broyden)= 0.38000E-02 rms(prec ) = 0.44556E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7469 5.6479 2.7604 2.4747 1.0324 1.0324 1.2142 1.0732 1.0732 1.0603 0.9237 0.9237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -78040.88336975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27865070 PAW double counting = 81803.47874301 -81406.79475244 entropy T*S EENTRO = 0.01160922 eigenvalues EBANDS = -5197.97420530 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.74133171 eV energy without entropy = -845.75294093 energy(sigma->0) = -845.74520145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1182472E-02 (-0.2118158E-04) number of electron 560.0000305 magnetization augmentation part 41.6640249 magnetization Broyden mixing: rms(total) = 0.23893E-02 rms(broyden)= 0.23877E-02 rms(prec ) = 0.28877E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7528 5.9383 2.7218 2.4379 1.3906 1.3906 1.2215 1.0223 1.0223 0.9497 0.9497 0.9947 0.9947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -78041.75003130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27205975 PAW double counting = 81790.60175820 -81393.91666439 entropy T*S EENTRO = 0.01160917 eigenvalues EBANDS = -5197.10323847 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.74251418 eV energy without entropy = -845.75412335 energy(sigma->0) = -845.74638390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2562 total energy-change (2. order) :-0.9626849E-03 (-0.3534151E-05) number of electron 560.0000305 magnetization augmentation part 41.6641378 magnetization Broyden mixing: rms(total) = 0.98002E-03 rms(broyden)= 0.97957E-03 rms(prec ) = 0.14140E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9068 7.3444 3.2545 2.5601 2.4017 0.9825 0.9825 1.1592 1.1592 0.8940 1.0385 1.0385 0.9866 0.9866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -78042.27033654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.26829874 PAW double counting = 81780.00437287 -81383.32020836 entropy T*S EENTRO = 0.01160917 eigenvalues EBANDS = -5196.57920560 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.74347687 eV energy without entropy = -845.75508603 energy(sigma->0) = -845.74734659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.6356313E-03 (-0.3517155E-05) number of electron 560.0000305 magnetization augmentation part 41.6642645 magnetization Broyden mixing: rms(total) = 0.67581E-03 rms(broyden)= 0.67526E-03 rms(prec ) = 0.83026E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8987 7.4795 3.3505 2.5482 2.4398 1.3073 1.3073 0.9968 0.9968 1.1835 1.0655 1.0655 0.9949 0.9233 0.9233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -78042.79519788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.26512122 PAW double counting = 81778.42259129 -81381.73966995 entropy T*S EENTRO = 0.01160931 eigenvalues EBANDS = -5196.05055933 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.74411250 eV energy without entropy = -845.75572180 energy(sigma->0) = -845.74798226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2409 total energy-change (2. order) :-0.1378446E-03 (-0.2428965E-05) number of electron 560.0000305 magnetization augmentation part 41.6640394 magnetization Broyden mixing: rms(total) = 0.57234E-03 rms(broyden)= 0.57138E-03 rms(prec ) = 0.65084E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8253 7.5813 3.3909 2.6459 2.4540 0.9981 0.9981 1.1771 1.1771 0.9779 0.9779 1.1204 1.1204 1.0275 0.8662 0.8662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -78042.80040861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.26723891 PAW double counting = 81778.60468849 -81381.92148837 entropy T*S EENTRO = 0.01160938 eigenvalues EBANDS = -5196.04788299 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.74425034 eV energy without entropy = -845.75585972 energy(sigma->0) = -845.74812013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.3263869E-04 (-0.3099175E-06) number of electron 560.0000305 magnetization augmentation part 41.6641684 magnetization Broyden mixing: rms(total) = 0.47479E-03 rms(broyden)= 0.47475E-03 rms(prec ) = 0.53540E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8009 7.5537 3.3897 2.6191 2.4122 1.3553 1.3553 1.2182 1.0613 1.0613 0.8824 0.9231 0.9231 1.0041 1.0041 1.0260 1.0260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -78042.78263150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.26626683 PAW double counting = 81777.83881679 -81381.15498384 entropy T*S EENTRO = 0.01160936 eigenvalues EBANDS = -5196.06535347 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.74428298 eV energy without entropy = -845.75589234 energy(sigma->0) = -845.74815277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.3418246E-04 (-0.2074273E-06) number of electron 560.0000305 magnetization augmentation part 41.6641941 magnetization Broyden mixing: rms(total) = 0.18768E-03 rms(broyden)= 0.18750E-03 rms(prec ) = 0.24860E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9262 7.9957 4.6673 2.8864 2.5286 2.2182 1.0612 1.0612 1.0055 1.0055 1.2016 1.2016 1.1968 1.0176 1.0176 0.9197 0.8808 0.8808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -78042.76057951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.26665052 PAW double counting = 81778.65880545 -81381.97457691 entropy T*S EENTRO = 0.01160934 eigenvalues EBANDS = -5196.08821891 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.74431716 eV energy without entropy = -845.75592650 energy(sigma->0) = -845.74818694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.3114122E-04 (-0.2030325E-06) number of electron 560.0000305 magnetization augmentation part 41.6641734 magnetization Broyden mixing: rms(total) = 0.14506E-03 rms(broyden)= 0.14492E-03 rms(prec ) = 0.16395E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8880 8.1431 4.5215 2.8977 2.4995 2.1428 1.0878 1.0878 0.9923 0.9923 1.3488 1.2092 1.2092 1.0887 1.0887 0.9564 0.8837 0.9172 0.9172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -78042.76197291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.26716097 PAW double counting = 81778.41134297 -81381.72677076 entropy T*S EENTRO = 0.01160934 eigenvalues EBANDS = -5196.08771076 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.74434830 eV energy without entropy = -845.75595764 energy(sigma->0) = -845.74821808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1510292E-05 (-0.1084232E-06) number of electron 560.0000305 magnetization augmentation part 41.6641734 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46038.42482186 -Hartree energ DENC = -78042.77357202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.26721820 PAW double counting = 81778.61794219 -81381.93343980 entropy T*S EENTRO = 0.01160934 eigenvalues EBANDS = -5196.07610057 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.74434981 eV energy without entropy = -845.75595915 energy(sigma->0) = -845.74821959 -------------------------------------------------------------------------------------------------------- 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 -90.1622 2 -90.2154 3 -89.9748 4 -89.9915 5 -89.9067 6 -90.1995 7 -90.2745 8 -90.0654 9 -90.1664 10 -90.0912 11 -89.9705 12 -90.2518 13 -90.1895 14 -90.1178 15 -90.3023 16 -90.1954 17 -90.8891 18 -90.0052 19 -90.1740 20 -90.1693 21 -90.2031 22 -90.1034 23 -90.0973 24 -90.3506 25 -89.9893 26 -90.3831 27 -90.1676 28 -90.9988 29 -90.5319 30 -90.3733 31 -90.3531 32 -75.5094 33 -76.1375 34 -76.0979 35 -75.7747 36 -76.5238 37 -75.9436 38 -76.0947 39 -75.8795 40 -76.0701 41 -75.9977 42 -76.0767 43 -75.5027 44 -76.0771 45 -76.0541 46 -76.0850 47 -76.4186 48 -75.5353 49 -75.8468 50 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1.07195 8.73013 3.43572 0.002890 -0.001109 0.076169 0.82611 8.53496 10.86184 0.294716 -0.151445 0.034545 3.47007 8.49364 5.35472 -0.005105 -0.038800 0.021287 3.34046 8.18003 12.62958 -0.060813 0.403478 -0.101167 6.05402 1.68671 9.06180 0.020273 -0.030717 -0.100310 8.43817 0.96283 7.22206 0.077226 -0.013585 0.003239 7.91767 1.18847 14.45386 -0.104999 0.082147 0.097270 5.77992 3.59475 3.48153 0.051953 -0.016323 0.092576 5.81259 4.13731 10.80144 -0.264332 0.782341 -0.121767 8.21829 3.38571 5.37797 0.024616 0.036053 0.022819 8.13767 3.44320 12.56042 -0.001024 -0.010738 0.037362 6.12592 6.61369 9.02469 -0.053718 -0.059643 0.203467 8.50051 5.89070 7.14882 0.062443 0.033347 0.123606 7.88678 6.37746 15.27689 0.272649 0.194872 0.196745 5.85112 8.47203 3.45956 0.038325 0.001572 0.106838 5.71534 9.01134 10.85393 0.407423 -0.639041 0.650329 8.31669 8.28469 5.30648 0.000102 0.005927 -0.002373 8.16506 8.33921 12.77010 -0.006786 -0.164849 0.158947 9.39810 3.77676 15.24777 -0.133353 0.065686 0.095384 5.28272 2.18023 15.27576 -0.020656 0.120508 0.049619 5.60106 5.04395 16.76463 0.172020 -0.203291 0.150709 0.66226 0.16681 2.42295 -0.010028 -0.008965 -0.020819 0.75887 0.29854 10.27441 -0.109328 0.005935 -0.095954 2.90234 2.36454 6.28998 0.000989 0.034550 -0.018128 2.94910 1.83463 12.94470 0.004122 0.113346 0.080700 1.46938 2.63659 2.52250 0.011508 0.026360 -0.028383 1.48663 2.71351 9.72389 -0.034975 -0.171310 -0.128830 4.03951 4.78911 6.27773 0.019896 -0.098648 -0.057989 3.48410 4.29932 13.97347 0.002470 -0.130386 -0.020001 4.49760 3.02877 4.31449 0.049694 -0.019819 -0.042013 4.33448 3.67200 11.26242 -0.525133 -0.605526 1.508058 2.13493 4.26225 4.55615 -0.061582 0.023092 -0.031900 1.90800 3.96604 12.04176 0.032502 0.044119 0.022147 2.56977 0.70314 8.34894 0.048529 -0.007783 -0.070329 1.46975 0.70050 14.93033 0.095731 -0.028097 -0.085534 0.10127 1.42851 7.87645 -0.057620 0.018213 -0.078965 8.73545 2.24861 15.42196 -0.027374 -0.007894 -0.016626 0.45962 5.08884 2.57202 -0.005700 0.002706 -0.014569 0.65559 5.15467 10.10537 -0.243503 0.168824 -0.455877 2.96912 7.25033 6.28584 -0.016452 0.072819 -0.058942 3.68010 6.71483 13.20601 0.131852 -0.034520 -0.201151 1.58035 7.44972 2.50044 0.009346 -0.018598 -0.025114 1.36834 7.60243 9.65692 -0.024447 0.096099 -0.014215 4.07443 9.68731 6.28742 0.020114 -0.057701 -0.031275 3.64784 9.19637 13.85820 -0.022804 0.011557 -0.015119 4.60886 7.90561 4.34981 0.038186 0.002793 -0.026465 4.25067 8.49844 11.33230 0.284214 0.030996 -0.261211 2.24022 9.12930 4.50392 -0.046608 0.024384 -0.027534 1.79328 8.42672 12.17288 -0.011542 -0.068488 -0.020227 2.66471 5.64461 8.39878 0.074847 0.024764 -0.111697 0.24468 6.27738 7.66230 -0.031126 0.058918 -0.116740 9.00124 5.26175 15.90193 -0.278766 -0.138183 -0.108921 5.40179 9.64412 2.45033 0.004841 -0.010872 -0.030637 5.57307 0.80063 10.34514 0.083285 -0.051506 0.198237 7.93010 1.91788 6.01076 -0.029285 0.048554 -0.012748 7.63654 1.95277 13.02497 -0.037135 0.019871 0.016970 6.30340 2.32626 2.53849 -0.014156 0.011389 -0.024754 6.38445 3.18246 9.61212 0.079830 -0.085724 0.120993 8.53081 4.35370 6.64493 -0.011160 -0.112336 -0.085830 8.96290 4.17909 13.72822 -0.024758 0.012245 -0.043179 9.46665 3.22759 4.35691 0.079616 -0.023971 -0.052499 9.18737 3.20005 11.41404 1.220211 -0.302963 -1.861345 6.94432 3.96806 4.55966 -0.070716 0.017356 -0.039121 6.84991 4.25232 12.05187 -0.002277 0.026735 0.011971 7.35881 0.96868 8.43178 -0.063405 0.017131 0.024461 6.49093 0.97751 15.25931 -0.111719 0.519510 0.154095 4.91743 1.83061 7.91856 0.040819 0.005069 0.025400 3.84498 1.44789 15.51998 -0.031574 0.107448 0.006313 5.36508 4.78358 2.47861 -0.009018 0.013456 -0.052909 5.69316 5.66081 10.26478 -0.178629 0.100914 -0.379004 8.01512 6.79763 5.89224 -0.032893 0.061359 -0.047647 8.11371 6.98979 13.73399 -0.240770 0.020832 0.003414 6.34351 7.18914 2.52059 0.009065 0.002677 -0.028452 6.28342 8.11344 9.62901 -0.012218 0.089217 -0.113592 8.63301 9.22321 6.59846 0.007622 -0.053748 -0.034834 8.63475 9.53544 13.90552 -0.126943 0.030547 0.046032 9.56397 8.15141 4.28599 0.088026 -0.022552 -0.039557 9.09184 8.09275 11.38789 -0.736626 0.305177 1.752014 7.04670 8.88143 4.49138 -0.086408 0.044962 -0.056567 6.72617 8.84195 12.16282 -0.018863 -0.011327 0.011299 7.52852 6.07982 8.43060 0.001206 -0.015493 -0.059930 6.42551 5.67018 15.43423 0.197600 0.445801 0.150097 5.03364 6.65883 7.83177 -0.025718 0.016189 -0.097838 3.98320 5.94191 15.89034 -0.400409 -0.055120 -0.309860 5.38697 3.44997 16.28053 -0.478741 -0.327946 -0.137710 5.27513 2.62986 13.67700 -0.046163 0.217704 0.013273 8.08687 7.59480 16.36934 -0.032479 0.008255 0.002385 1.18017 3.56618 15.76448 0.008131 0.084043 0.000553 1.61365 6.30367 14.67509 0.057375 0.058836 0.087710 6.73010 4.70802 17.94602 0.679483 -0.081314 0.276738 4.62247 5.88320 17.96174 0.324892 -0.241490 1.192429 0.96997 1.11061 2.51920 0.001958 -0.017217 -0.003472 1.91101 2.92067 1.70578 0.006254 -0.016334 0.011578 0.89969 5.98315 2.57297 0.006633 0.001697 0.002796 2.01151 7.69841 1.66639 -0.001878 -0.010400 0.028886 5.73694 0.83651 2.53741 0.005261 -0.012411 -0.018654 6.67964 2.59178 1.68331 0.003941 -0.011544 0.013092 5.73957 5.70577 2.54378 0.014580 0.012315 0.002166 6.73312 7.44186 1.66745 0.009722 -0.016972 0.022563 5.98574 2.22425 13.12826 -0.087497 -0.010778 0.136833 0.78856 0.14370 14.50019 0.042030 0.047371 0.028347 7.48791 8.35558 16.28273 0.016964 0.016428 0.023707 1.44582 2.62357 15.80194 -0.011571 -0.005097 -0.020946 1.12766 5.98422 15.45753 -0.098784 0.008739 0.025340 7.59614 5.13751 17.98781 0.018834 0.049329 -0.185032 4.91321 5.88065 18.92279 -0.089500 -0.184278 -1.589529 3.74549 6.34754 16.82697 -0.025283 -0.476313 -1.152943 ----------------------------------------------------------------------------------- total drift: 0.028562 0.058990 0.033660 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.7443498136 eV energy without entropy= -845.7559591540 energy(sigma->0) = -845.74821959 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.981 0.498 2.109 4 0.627 0.982 0.503 2.113 5 0.622 0.991 0.526 2.139 6 0.619 0.975 0.509 2.103 7 0.603 0.915 0.461 1.978 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.626 0.976 0.495 2.097 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.516 2.117 13 0.619 0.975 0.508 2.102 14 0.626 0.995 0.525 2.145 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.945 0.469 2.034 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.559 2.230 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.617 0.927 0.451 1.994 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 0.599 0.889 0.430 1.918 29 0.623 0.953 0.471 2.047 30 0.617 0.944 0.468 2.030 31 0.588 0.864 0.419 1.871 32 1.238 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.237 2.975 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.237 3.001 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.235 2.970 0.005 4.211 42 1.234 2.991 0.005 4.230 43 1.235 3.002 0.006 4.243 44 1.235 2.991 0.006 4.232 45 1.239 2.967 0.010 4.216 46 1.230 3.005 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.237 2.999 0.006 4.242 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 3.003 0.005 4.240 58 1.234 2.992 0.005 4.231 59 1.233 2.993 0.005 4.232 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.242 2.942 0.006 4.190 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.232 65 1.234 2.997 0.006 4.237 66 1.243 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.997 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.237 2.998 0.006 4.242 75 1.232 3.004 0.005 4.241 76 1.242 2.937 0.006 4.185 77 1.231 3.005 0.005 4.241 78 1.242 2.970 0.007 4.219 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.228 2.961 0.004 4.193 83 1.238 2.972 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.946 0.005 4.185 87 1.229 3.009 0.004 4.242 88 1.238 2.958 0.006 4.202 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.007 0.005 4.244 92 1.241 2.962 0.006 4.209 93 1.231 3.007 0.005 4.242 94 1.234 2.965 0.007 4.206 95 1.226 2.982 0.004 4.212 96 1.243 2.981 0.010 4.234 97 1.244 2.951 0.011 4.206 98 1.245 2.958 0.011 4.213 99 1.244 2.963 0.011 4.218 100 1.241 2.965 0.010 4.216 101 1.243 2.927 0.009 4.179 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.153 111 0.147 0.006 0.000 0.153 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.160 116 0.144 0.005 0.000 0.149 117 0.124 0.005 0.000 0.130 -------------------------------------------------- tot 108.03 239.06 15.98 363.06 total amount of memory used by VASP MPI-rank0 426136. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12070. 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): 1078.113 User time (sec): 894.005 System time (sec): 184.108 Elapsed time (sec): 1078.418 Maximum memory used (kb): 943152. Average memory used (kb): N/A Minor page faults: 294062 Major page faults: 0 Voluntary context switches: 22389