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 12:52:30 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.090 0.382 0.463- 43 1.59 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 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.67 8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.322 0.593 0.615- 39 1.60 99 1.62 51 1.63 94 1.65 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 1.64 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.841 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 0.811 0.124 0.618- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.835 0.354 0.536- 72 1.57 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 0.812 0.658 0.653- 92 1.63 97 1.65 82 1.68 62 1.69 25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.963 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.66 30 0.538 0.227 0.652- 95 1.61 78 1.63 96 1.66 76 1.69 31 0.579 0.514 0.716- 95 1.66 92 1.68 100 1.69 101 1.76 94 2.08 32 0.068 0.017 0.103- 102 1.00 11 1.61 33 0.078 0.031 0.439- 12 1.62 1 1.63 34 0.298 0.243 0.268- 2 1.63 6 1.63 35 0.302 0.188 0.553- 3 1.64 7 1.65 36 0.151 0.271 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.355 0.439 0.595- 10 1.60 7 1.63 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.67 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.513- 5 1.59 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.897 0.231 0.659- 17 1.65 29 1.66 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 0.563- 14 1.61 10 1.63 52 0.162 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.780 0.412- 12 1.62 8 1.62 54 0.418 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.945 0.592- 14 1.62 3 1.62 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 0.864 0.520- 14 1.63 12 1.64 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 0.919 0.537 0.679- 29 1.66 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 0.782 0.201 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 0.437 0.514- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.666 0.110 0.653- 17 1.65 30 1.69 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.392 0.150 0.663- 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 0.718 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 0.881 0.979 0.595- 17 1.66 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.69 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.661 0.590 0.662- 24 1.63 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.411 0.601 0.675- 117 1.00 10 1.65 31 2.08 95 0.544 0.354 0.696- 30 1.61 31 1.66 96 0.541 0.275 0.584- 110 0.99 30 1.66 97 0.833 0.783 0.700- 112 0.97 24 1.65 98 0.120 0.368 0.673- 113 0.98 29 1.62 99 0.169 0.649 0.628- 114 0.97 10 1.62 100 0.697 0.482 0.767- 115 0.97 31 1.69 101 0.469 0.594 0.766- 116 0.95 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 0.612 0.228 0.561- 96 0.99 111 0.082 0.015 0.619- 45 0.98 112 0.769 0.859 0.696- 97 0.97 113 0.148 0.271 0.674- 98 0.98 114 0.115 0.614 0.660- 99 0.97 115 0.783 0.532 0.765- 100 0.97 116 0.509 0.604 0.803- 101 0.95 117 0.384 0.642 0.713- 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 0.303039410 0.089317650 0.609382320 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342264600 0.347533710 0.536678870 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.322413540 0.592642500 0.614994970 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342841950 0.840686130 0.539300100 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.810686830 0.124042630 0.617528750 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834881160 0.353507550 0.536062920 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.811972110 0.658318250 0.653331450 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837103700 0.855882600 0.545287910 0.963200900 0.387170590 0.650778280 0.538280470 0.227256290 0.651591300 0.578516490 0.513938860 0.716233130 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.302073210 0.187800870 0.552666980 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.355231170 0.438976100 0.594603560 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195511580 0.407326840 0.513495590 0.263719420 0.072158670 0.356370560 0.151004350 0.072079970 0.637474990 0.010392970 0.146599630 0.336202620 0.896546020 0.230971300 0.658546690 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.378047380 0.689452620 0.563339330 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374775670 0.945146620 0.591571650 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183979830 0.863896020 0.519716650 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.919352850 0.537422150 0.679183100 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.782313340 0.201101560 0.556207220 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919881130 0.428858870 0.585818640 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703042860 0.436841970 0.514371980 0.755190000 0.099409530 0.359906590 0.665646420 0.110266920 0.653193830 0.504645980 0.187864810 0.338000330 0.392179750 0.150439150 0.663015330 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.828520410 0.717776850 0.586445560 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.881141980 0.978642320 0.594685380 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689727570 0.906770550 0.519154300 0.772605710 0.623934630 0.359856240 0.661010570 0.590086770 0.661571110 0.516571310 0.683355240 0.334295690 0.410669080 0.601035660 0.674957230 0.544219730 0.354306280 0.695509160 0.540588940 0.275156090 0.583543080 0.833271050 0.783228970 0.699932080 0.119810190 0.367625860 0.672994960 0.168762840 0.648851080 0.628227460 0.697141690 0.482349270 0.767158520 0.469242020 0.594277520 0.766067670 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 0.612433550 0.227703010 0.561445220 0.081514530 0.015336960 0.618985110 0.768796060 0.858959230 0.695507290 0.147686470 0.271059010 0.674254390 0.115481260 0.614043560 0.660293760 0.782956870 0.532188920 0.764772660 0.509428770 0.603962240 0.802821210 0.384321510 0.641859000 0.712634440 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 0.30303941 0.08931765 0.60938232 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34226460 0.34753371 0.53667887 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32241354 0.59264250 0.61499497 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34284195 0.84068613 0.53930010 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81068683 0.12404263 0.61752875 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83488116 0.35350755 0.53606292 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81197211 0.65831825 0.65333145 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83710370 0.85588260 0.54528791 0.96320090 0.38717059 0.65077828 0.53828047 0.22725629 0.65159130 0.57851649 0.51393886 0.71623313 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30207321 0.18780087 0.55266698 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35523117 0.43897610 0.59460356 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19551158 0.40732684 0.51349559 0.26371942 0.07215867 0.35637056 0.15100435 0.07207997 0.63747499 0.01039297 0.14659963 0.33620262 0.89654602 0.23097130 0.65854669 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37804738 0.68945262 0.56333933 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37477567 0.94514662 0.59157165 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18397983 0.86389602 0.51971665 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.91935285 0.53742215 0.67918310 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78231334 0.20110156 0.55620722 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91988113 0.42885887 0.58581864 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70304286 0.43684197 0.51437198 0.75519000 0.09940953 0.35990659 0.66564642 0.11026692 0.65319383 0.50464598 0.18786481 0.33800033 0.39217975 0.15043915 0.66301533 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82852041 0.71777685 0.58644556 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88114198 0.97864232 0.59468538 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68972757 0.90677055 0.51915430 0.77260571 0.62393463 0.35985624 0.66101057 0.59008677 0.66157111 0.51657131 0.68335524 0.33429569 0.41066908 0.60103566 0.67495723 0.54421973 0.35430628 0.69550916 0.54058894 0.27515609 0.58354308 0.83327105 0.78322897 0.69993208 0.11981019 0.36762586 0.67299496 0.16876284 0.64885108 0.62822746 0.69714169 0.48234927 0.76715852 0.46924202 0.59427752 0.76606767 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 0.61243355 0.22770301 0.56144522 0.08151453 0.01533696 0.61898511 0.76879606 0.85895923 0.69550729 0.14768647 0.27105901 0.67425439 0.11548126 0.61404356 0.66029376 0.78295687 0.53218892 0.76477266 0.50942877 0.60396224 0.80282121 0.38432151 0.64185900 0.71263444 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95291298 0.87033976 14.27641399 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33513579 3.38647968 12.57314083 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.14170071 5.77489817 14.40790536 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.34076167 8.19191467 12.63455017 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.89959189 1.20871108 14.46726595 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13534919 3.44469069 12.55871055 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.91211607 6.41486369 15.30604014 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15700633 8.33999394 12.77483066 9.38573779 3.77271412 15.24622529 5.24517715 2.21445801 15.26527247 5.63724980 5.00798471 16.77968058 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.94349802 1.82999177 12.94770515 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.46148619 4.27752359 13.93018193 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90512740 3.96912307 12.03001036 2.56976642 0.70313717 8.34893544 1.47143471 0.70237029 14.93456007 0.10127243 1.42851371 7.87644740 8.73623131 2.25065826 15.42822112 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.68381465 6.71824695 13.19773355 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.65193406 9.20981111 13.85915131 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.79275834 8.41807927 12.17575537 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.95846836 5.23681340 15.91168433 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.62311153 1.95959795 13.03064476 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96361609 4.17893806 13.72437164 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85067460 4.25672795 12.05054215 7.35881302 0.96867827 8.43177642 6.48627172 1.07447615 15.30281603 4.91743192 1.83061483 7.91856357 3.82152498 1.46592722 15.53291099 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.07336800 6.99424731 13.73905892 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.58612942 9.53620393 13.93209878 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72092615 8.83586241 12.16258081 7.52851727 6.07981869 8.43059684 6.44109852 5.74999431 15.49907626 5.03363615 6.65883213 7.83177245 4.00169093 5.85668380 15.81268200 5.30305120 3.45247377 16.29416604 5.26767162 2.68120899 13.67106054 8.11965976 7.63203372 16.39778479 1.16746883 3.58226402 15.76671056 1.64447912 6.32261256 14.71791190 6.79317171 4.70016564 17.97274432 4.57244440 5.79083032 17.94718823 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 5.96774849 2.21881099 13.15335895 0.79430366 0.14944825 14.50138508 7.49139482 8.36997360 16.29412223 1.43910422 2.64128573 15.79621609 1.12528635 5.98343694 15.46915092 7.62938229 5.18581914 17.91684915 4.96403695 5.88520133 18.80823841 3.74495178 6.25447949 16.69537162 -------------------------------------------------------------------------------------------------------- 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 426130. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12064. 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) : 0.4239169E+04 (-0.2386258E+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 = 45996.90536640 -Hartree energ DENC = -76104.21627901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24887980 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01082309 eigenvalues EBANDS = -1926.81759151 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4239.16946899 eV energy without entropy = 4239.18029208 energy(sigma->0) = 4239.17307669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4667662E+04 (-0.4570732E+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 = 45996.90536640 -Hartree energ DENC = -76104.21627901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24887980 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02107829 eigenvalues EBANDS = -6594.51145332 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.49249143 eV energy without entropy = -428.51356972 energy(sigma->0) = -428.49951753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5138295E+03 (-0.5115856E+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 = 45996.90536640 -Hartree energ DENC = -76104.21627901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24887980 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01887942 eigenvalues EBANDS = -7108.33876059 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.32199758 eV energy without entropy = -942.34087700 energy(sigma->0) = -942.32829072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1226124E+02 (-0.1221518E+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 = 45996.90536640 -Hartree energ DENC = -76104.21627901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24887980 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01906179 eigenvalues EBANDS = -7120.60018740 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.58324202 eV energy without entropy = -954.60230381 energy(sigma->0) = -954.58959595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.3963419E+00 (-0.3957921E+00) number of electron 560.0000375 magnetization augmentation part 51.9027757 magnetization Broyden mixing: rms(total) = 0.81116E+01 rms(broyden)= 0.81060E+01 rms(prec ) = 0.84236E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -76104.21627901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24887980 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01882510 eigenvalues EBANDS = -7120.99629260 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.97958391 eV energy without entropy = -954.99840901 energy(sigma->0) = -954.98585894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079967E+03 (-0.4700970E+02) number of electron 560.0000322 magnetization augmentation part 42.2656992 magnetization Broyden mixing: rms(total) = 0.37519E+01 rms(broyden)= 0.37496E+01 rms(prec ) = 0.37848E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 1.1338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77416.82054230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.04373130 PAW double counting = 45830.38031974 -45433.73585354 entropy T*S EENTRO = 0.01174265 eigenvalues EBANDS = -5760.48482991 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.98289467 eV energy without entropy = -846.99463731 energy(sigma->0) = -846.98680888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4550447E+00 (-0.1454089E+01) number of electron 560.0000320 magnetization augmentation part 41.5785642 magnetization Broyden mixing: rms(total) = 0.14575E+01 rms(broyden)= 0.14572E+01 rms(prec ) = 0.14858E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 1.2762 1.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77631.25409835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.15318281 PAW double counting = 65370.30533710 -64973.34930292 entropy T*S EENTRO = 0.01161161 eigenvalues EBANDS = -5557.01711756 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.52784993 eV energy without entropy = -846.53946153 energy(sigma->0) = -846.53172046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3493484E+00 (-0.9602077E-01) number of electron 560.0000322 magnetization augmentation part 41.7935349 magnetization Broyden mixing: rms(total) = 0.59677E+00 rms(broyden)= 0.59675E+00 rms(prec ) = 0.61459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5573 1.0847 1.0847 2.5024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77734.44600235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.07347029 PAW double counting = 75273.17504205 -74876.27096255 entropy T*S EENTRO = 0.01161663 eigenvalues EBANDS = -5457.34420297 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.17850150 eV energy without entropy = -846.19011813 energy(sigma->0) = -846.18237371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.6645468E-01 (-0.4214236E-01) number of electron 560.0000322 magnetization augmentation part 41.7180558 magnetization Broyden mixing: rms(total) = 0.86327E-01 rms(broyden)= 0.86284E-01 rms(prec ) = 0.98836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5022 2.5181 1.0372 1.0372 1.4162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77868.02831648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.00959669 PAW double counting = 83137.70898601 -82741.37364566 entropy T*S EENTRO = 0.01160993 eigenvalues EBANDS = -5329.06281470 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11204682 eV energy without entropy = -846.12365675 energy(sigma->0) = -846.11591680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.3606222E-02 (-0.6870473E-02) number of electron 560.0000321 magnetization augmentation part 41.6755376 magnetization Broyden mixing: rms(total) = 0.57495E-01 rms(broyden)= 0.57465E-01 rms(prec ) = 0.67961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3941 2.5571 1.6814 1.0251 1.0251 0.6817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77895.45406866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57073185 PAW double counting = 82681.14980362 -82284.77422776 entropy T*S EENTRO = 0.01160699 eigenvalues EBANDS = -5302.23482403 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10844060 eV energy without entropy = -846.12004759 energy(sigma->0) = -846.11230960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.5501380E-02 (-0.6640843E-03) number of electron 560.0000321 magnetization augmentation part 41.6889624 magnetization Broyden mixing: rms(total) = 0.32121E-01 rms(broyden)= 0.32117E-01 rms(prec ) = 0.43532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4822 2.4914 2.2860 1.0334 1.0334 1.0244 1.0244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77909.69237079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69707710 PAW double counting = 82472.93528403 -82076.47267510 entropy T*S EENTRO = 0.01160994 eigenvalues EBANDS = -5288.20440178 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10293922 eV energy without entropy = -846.11454916 energy(sigma->0) = -846.10680920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.5214476E-02 (-0.7516455E-03) number of electron 560.0000321 magnetization augmentation part 41.6892706 magnetization Broyden mixing: rms(total) = 0.12459E-01 rms(broyden)= 0.12446E-01 rms(prec ) = 0.23484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5038 2.9368 2.5153 1.1480 1.1480 0.9086 0.9349 0.9349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77931.84446707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85382995 PAW double counting = 82145.88528252 -81749.35231149 entropy T*S EENTRO = 0.01161931 eigenvalues EBANDS = -5266.27421535 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09772474 eV energy without entropy = -846.10934405 energy(sigma->0) = -846.10159784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.9205633E-04 (-0.4845273E-03) number of electron 560.0000321 magnetization augmentation part 41.6948942 magnetization Broyden mixing: rms(total) = 0.14789E-01 rms(broyden)= 0.14783E-01 rms(prec ) = 0.19857E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5109 3.1562 2.5377 1.1686 1.1686 1.1454 1.1454 0.8826 0.8826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77948.62172235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93830040 PAW double counting = 82058.91568890 -81662.33226743 entropy T*S EENTRO = 0.01162990 eigenvalues EBANDS = -5249.63179949 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.09763268 eV energy without entropy = -846.10926259 energy(sigma->0) = -846.10150932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3093894E-02 (-0.3403963E-03) number of electron 560.0000321 magnetization augmentation part 41.6928971 magnetization Broyden mixing: rms(total) = 0.10263E-01 rms(broyden)= 0.10253E-01 rms(prec ) = 0.13601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6376 3.6237 2.4432 2.4432 1.1335 1.1335 0.9751 0.9751 1.0057 1.0057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77959.43479101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97876307 PAW double counting = 82108.70975043 -81712.12565057 entropy T*S EENTRO = 0.01163349 eigenvalues EBANDS = -5238.86296938 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10072658 eV energy without entropy = -846.11236007 energy(sigma->0) = -846.10460441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.5187428E-02 (-0.1478740E-03) number of electron 560.0000321 magnetization augmentation part 41.6919093 magnetization Broyden mixing: rms(total) = 0.42342E-02 rms(broyden)= 0.42277E-02 rms(prec ) = 0.58776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7473 5.0916 2.7816 2.4804 1.0830 1.0830 1.1048 1.1048 0.9197 0.9120 0.9120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77971.40756865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01265403 PAW double counting = 82224.72908646 -81828.15221722 entropy T*S EENTRO = 0.01164723 eigenvalues EBANDS = -5226.92205324 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10591401 eV energy without entropy = -846.11756123 energy(sigma->0) = -846.10979642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2233966E-02 (-0.5898222E-04) number of electron 560.0000321 magnetization augmentation part 41.6894016 magnetization Broyden mixing: rms(total) = 0.38558E-02 rms(broyden)= 0.38538E-02 rms(prec ) = 0.45140E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7003 5.4321 2.7588 2.4862 1.0828 1.0828 0.9332 0.9332 1.0275 1.0275 0.9697 0.9697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77976.14594750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02397693 PAW double counting = 82224.54856263 -81827.97722933 entropy T*S EENTRO = 0.01165149 eigenvalues EBANDS = -5222.19169958 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10814797 eV energy without entropy = -846.11979946 energy(sigma->0) = -846.11203180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1023122E-02 (-0.1574373E-04) number of electron 560.0000321 magnetization augmentation part 41.6901257 magnetization Broyden mixing: rms(total) = 0.23895E-02 rms(broyden)= 0.23885E-02 rms(prec ) = 0.29314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7688 5.9009 2.7534 2.4634 1.5197 1.5197 1.1153 1.1153 0.9699 0.9440 0.9440 0.9900 0.9900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77976.92924550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01779116 PAW double counting = 82211.99729032 -81815.42450306 entropy T*S EENTRO = 0.01165105 eigenvalues EBANDS = -5221.40469246 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.10917109 eV energy without entropy = -846.12082215 energy(sigma->0) = -846.11305478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.1078966E-02 (-0.4479449E-05) number of electron 560.0000321 magnetization augmentation part 41.6901433 magnetization Broyden mixing: rms(total) = 0.11369E-02 rms(broyden)= 0.11363E-02 rms(prec ) = 0.15442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8827 7.1909 3.2127 2.5282 2.3645 0.9577 0.9577 1.1733 1.1733 1.0281 1.0281 0.9890 0.9890 0.8821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77977.71063638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01462679 PAW double counting = 82200.80659573 -81804.23542959 entropy T*S EENTRO = 0.01165146 eigenvalues EBANDS = -5220.61959547 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11025006 eV energy without entropy = -846.12190153 energy(sigma->0) = -846.11413388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2445 total energy-change (2. order) :-0.6151836E-03 (-0.3015614E-05) number of electron 560.0000321 magnetization augmentation part 41.6903342 magnetization Broyden mixing: rms(total) = 0.86560E-03 rms(broyden)= 0.86527E-03 rms(prec ) = 0.10184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8715 7.3670 3.2581 2.5138 2.4421 1.3145 1.3145 0.9908 0.9908 1.0593 1.0593 1.0660 1.0193 0.9027 0.9027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77978.24975804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01069486 PAW double counting = 82196.87945049 -81800.30930086 entropy T*S EENTRO = 0.01165250 eigenvalues EBANDS = -5220.07614160 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11086524 eV energy without entropy = -846.12251775 energy(sigma->0) = -846.11474941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.1333712E-03 (-0.3029194E-05) number of electron 560.0000321 magnetization augmentation part 41.6902754 magnetization Broyden mixing: rms(total) = 0.68619E-03 rms(broyden)= 0.68512E-03 rms(prec ) = 0.77487E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8188 7.4800 3.3206 2.6184 2.4577 1.2167 1.2167 1.0971 1.0971 0.9743 0.9051 0.9051 1.0481 1.0481 0.9485 0.9485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77978.27963329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01193041 PAW double counting = 82196.29190246 -81799.72122730 entropy T*S EENTRO = 0.01165316 eigenvalues EBANDS = -5220.04816144 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11099862 eV energy without entropy = -846.12265178 energy(sigma->0) = -846.11488300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.5222928E-04 (-0.4257173E-06) number of electron 560.0000321 magnetization augmentation part 41.6903764 magnetization Broyden mixing: rms(total) = 0.39758E-03 rms(broyden)= 0.39745E-03 rms(prec ) = 0.46858E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8635 7.6823 3.6673 2.7133 2.4525 1.5655 1.5655 1.1015 1.1015 0.9927 0.9927 1.0952 1.0952 1.0839 0.8688 0.9195 0.9195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77978.27301578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01143805 PAW double counting = 82195.56007843 -81798.98878045 entropy T*S EENTRO = 0.01165302 eigenvalues EBANDS = -5220.05496151 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11105084 eV energy without entropy = -846.12270387 energy(sigma->0) = -846.11493519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.5327162E-04 (-0.3694906E-06) number of electron 560.0000321 magnetization augmentation part 41.6903497 magnetization Broyden mixing: rms(total) = 0.20572E-03 rms(broyden)= 0.20548E-03 rms(prec ) = 0.24572E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9039 8.1326 4.4673 2.8727 2.4892 1.8436 1.3305 1.3305 1.0266 1.0266 0.9777 0.9777 1.1345 1.0266 1.0266 0.9240 0.8902 0.8902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77978.29148297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01227607 PAW double counting = 82196.22111443 -81799.64936786 entropy T*S EENTRO = 0.01165322 eigenvalues EBANDS = -5220.03783439 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11110412 eV energy without entropy = -846.12275733 energy(sigma->0) = -846.11498852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1273024E-04 (-0.2039480E-06) number of electron 560.0000321 magnetization augmentation part 41.6902989 magnetization Broyden mixing: rms(total) = 0.21385E-03 rms(broyden)= 0.21377E-03 rms(prec ) = 0.23393E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8950 8.1492 4.6955 2.8875 2.5180 2.0278 1.3804 1.3804 1.1499 1.1499 0.9907 0.9907 1.0669 1.0669 1.0402 1.0402 0.8450 0.8656 0.8656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77978.30364407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01283850 PAW double counting = 82196.50035409 -81799.92847863 entropy T*S EENTRO = 0.01165329 eigenvalues EBANDS = -5220.02637743 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11111685 eV energy without entropy = -846.12277014 energy(sigma->0) = -846.11500128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2946537E-05 (-0.1096206E-06) number of electron 560.0000321 magnetization augmentation part 41.6902989 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45996.90536640 -Hartree energ DENC = -77978.30255336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01289810 PAW double counting = 82196.94645611 -81800.37460794 entropy T*S EENTRO = 0.01165330 eigenvalues EBANDS = -5220.02750339 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.11111979 eV energy without entropy = -846.12277309 energy(sigma->0) = -846.11500423 -------------------------------------------------------------------------------------------------------- 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 -90.2164 2 -90.2464 3 -90.0531 4 -89.9887 5 -89.9505 6 -90.2122 7 -90.2441 8 -90.1033 9 -90.1910 10 -89.9664 11 -89.9677 12 -90.3200 13 -90.2019 14 -90.1441 15 -90.3465 16 -90.2256 17 -90.9595 18 -90.0018 19 -90.2360 20 -90.1819 21 -90.2636 22 -90.1363 23 -90.1219 24 -90.4317 25 -89.9862 26 -90.4163 27 -90.1796 28 -91.1005 29 -90.5651 30 -90.3836 31 -90.3028 32 -75.5003 33 -76.2073 34 -76.1201 35 -75.9032 36 -76.5127 37 -76.0089 38 -76.1136 39 -75.8162 40 -76.0745 41 -76.0883 42 -76.0820 43 -75.6374 44 -76.1205 45 -76.1661 46 -76.1254 47 -76.5086 48 -75.5255 49 -75.8881 50 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1.07195 8.73013 3.43572 0.003442 -0.001876 0.048750 0.82611 8.53496 10.86184 0.370079 -0.182148 0.073730 3.47007 8.49364 5.35472 -0.006181 -0.041062 -0.006277 3.34076 8.19191 12.63455 0.047900 0.054242 -0.144903 6.05402 1.68671 9.06180 0.026602 -0.033220 -0.128460 8.43817 0.96283 7.22206 0.069455 -0.018547 -0.028719 7.89959 1.20871 14.46727 -0.118853 -0.003083 0.027267 5.77992 3.59475 3.48153 0.051938 -0.013860 0.063361 5.81259 4.13731 10.80144 -0.252641 0.812650 -0.138726 8.21829 3.38571 5.37797 0.023891 0.041749 -0.005463 8.13535 3.44469 12.55871 -0.021800 -0.001957 0.009909 6.12592 6.61369 9.02469 -0.059696 -0.058996 0.191880 8.50051 5.89070 7.14882 0.058032 0.032154 0.101324 7.91212 6.41486 15.30604 -0.050858 0.021967 0.073642 5.85112 8.47203 3.45956 0.038307 0.000377 0.079233 5.71534 9.01134 10.85393 0.338861 -0.678757 0.598913 8.31669 8.28469 5.30648 -0.001103 0.006183 -0.030552 8.15701 8.33999 12.77483 -0.063044 -0.074431 0.105383 9.38574 3.77271 15.24623 -0.056121 0.150099 0.099749 5.24518 2.21446 15.26527 0.058172 0.032900 0.147097 5.63725 5.00798 16.77968 -0.117040 0.187484 0.513524 0.66226 0.16681 2.42295 -0.010013 -0.011303 -0.010952 0.75887 0.29854 10.27441 -0.104176 -0.001580 -0.064236 2.90234 2.36454 6.28998 0.000679 0.026102 -0.001808 2.94350 1.82999 12.94771 -0.039073 -0.105705 -0.026115 1.46938 2.63659 2.52250 0.010028 0.029751 -0.018250 1.48663 2.71351 9.72389 -0.026168 -0.186643 -0.122827 4.03951 4.78911 6.27773 0.019840 -0.093681 -0.045781 3.46149 4.27752 13.93018 -0.060562 -0.045653 0.080019 4.49760 3.02877 4.31449 0.042358 -0.020512 -0.027435 4.33448 3.67200 11.26242 -0.455400 -0.666620 1.195991 2.13493 4.26225 4.55615 -0.054858 0.022114 -0.017777 1.90513 3.96912 12.03001 -0.035370 0.016517 0.039174 2.56977 0.70314 8.34894 0.037707 -0.005387 -0.049463 1.47143 0.70237 14.93456 -0.051428 0.004107 0.005042 0.10127 1.42851 7.87645 -0.045903 0.019684 -0.058224 8.73623 2.25066 15.42822 0.081614 -0.002359 -0.008711 0.45962 5.08884 2.57202 -0.005556 -0.000307 -0.003585 0.65559 5.15467 10.10537 -0.260475 0.173502 -0.465034 2.96912 7.25033 6.28584 -0.016967 0.067991 -0.046965 3.68381 6.71825 13.19773 -0.012692 -0.023869 -0.142404 1.58035 7.44972 2.50044 0.007559 -0.013980 -0.014926 1.36834 7.60243 9.65692 -0.036419 0.115470 -0.000522 4.07443 9.68731 6.28742 0.019532 -0.047961 -0.015776 3.65193 9.20981 13.85915 -0.006212 0.030339 0.043446 4.60886 7.90561 4.34981 0.031377 0.003524 -0.012756 4.25067 8.49844 11.33230 0.255351 0.101143 -0.240533 2.24022 9.12930 4.50392 -0.039987 0.024883 -0.013191 1.79276 8.41808 12.17576 -0.113842 0.041372 -0.065110 2.66471 5.64461 8.39878 0.067573 0.023426 -0.099851 0.24468 6.27738 7.66230 -0.024938 0.060892 -0.105878 8.95847 5.23681 15.91168 0.035450 0.179520 -0.059912 5.40179 9.64412 2.45033 0.005116 -0.013041 -0.020381 5.57307 0.80063 10.34514 0.086179 -0.038080 0.209602 7.93010 1.91788 6.01076 -0.027840 0.041178 0.002482 7.62311 1.95960 13.03064 -0.003104 -0.007486 0.028204 6.30340 2.32626 2.53849 -0.015320 0.014477 -0.014977 6.38445 3.18246 9.61212 0.078333 -0.085872 0.136534 8.53081 4.35370 6.64493 -0.009975 -0.107563 -0.073592 8.96362 4.17894 13.72437 0.019112 0.012335 0.004476 9.46665 3.22759 4.35691 0.072237 -0.025945 -0.038415 9.18737 3.20005 11.41404 1.179667 -0.343928 -1.833379 6.94432 3.96806 4.55966 -0.063584 0.016343 -0.024516 6.85067 4.25673 12.05054 -0.016629 0.041542 -0.028396 7.35881 0.96868 8.43178 -0.068741 0.019872 0.038332 6.48627 1.07448 15.30282 -0.195680 0.030721 -0.042592 4.91743 1.83061 7.91856 0.045387 0.006977 0.040662 3.82152 1.46593 15.53291 0.039874 0.059279 -0.150835 5.36508 4.78358 2.47861 -0.008398 0.010004 -0.040367 5.69316 5.66081 10.26478 -0.193603 0.082026 -0.376403 8.01512 6.79763 5.89224 -0.031931 0.056653 -0.035557 8.07337 6.99425 13.73906 0.034952 0.009667 0.184718 6.34351 7.18914 2.52059 0.008069 0.007579 -0.018161 6.28342 8.11344 9.62901 -0.010377 0.095931 -0.115747 8.63301 9.22321 6.59846 0.009151 -0.044122 -0.018347 8.58613 9.53620 13.93210 -0.016845 0.029224 0.001735 9.56397 8.15141 4.28599 0.080725 -0.023228 -0.025740 9.09184 8.09275 11.38789 -0.860976 0.336756 1.951397 7.04670 8.88143 4.49138 -0.079527 0.045318 -0.042537 6.72093 8.83586 12.16258 -0.020476 0.043850 -0.016572 7.52852 6.07982 8.43060 -0.001446 -0.014329 -0.050127 6.44110 5.74999 15.49908 -0.099164 -0.042435 0.230090 5.03364 6.65883 7.83177 -0.022538 0.016818 -0.090281 4.00169 5.85668 15.81268 0.021679 -0.052503 -0.074735 5.30305 3.45247 16.29417 0.111066 0.125531 0.064229 5.26767 2.68121 13.67106 0.013882 -0.087267 0.159222 8.11966 7.63203 16.39778 0.060495 0.025474 -0.146617 1.16747 3.58226 15.76671 0.049193 0.046108 -0.025041 1.64448 6.32261 14.71791 -0.242424 0.106001 -0.073985 6.79317 4.70017 17.97274 0.044828 0.034098 -0.270544 4.57244 5.79083 17.94719 0.166799 -0.602617 -1.361586 0.96997 1.11061 2.51920 0.001852 -0.015771 -0.006274 1.91101 2.92067 1.70578 0.005988 -0.015783 0.006935 0.89969 5.98315 2.57297 0.006772 0.002791 -0.000483 2.01151 7.69841 1.66639 -0.001971 -0.011147 0.024275 5.73694 0.83651 2.53741 0.005068 -0.011025 -0.021398 6.67964 2.59178 1.68331 0.003227 -0.010863 0.008701 5.73957 5.70577 2.54378 0.014188 0.012989 -0.001320 6.73312 7.44186 1.66745 0.008835 -0.017688 0.018069 5.96775 2.21881 13.15336 -0.070501 0.067083 0.023544 0.79430 0.14945 14.50139 -0.067496 -0.027617 -0.000621 7.49139 8.36997 16.29412 0.111797 -0.014541 0.090575 1.43910 2.64129 15.79622 0.028410 0.004230 0.013442 1.12529 5.98344 15.46915 0.050443 -0.045249 0.032210 7.62938 5.18582 17.91685 0.136754 -0.025709 -0.068209 4.96404 5.88520 18.80824 0.586674 -0.028978 0.928718 3.74495 6.25448 16.69537 -0.346899 0.069472 -0.367748 ----------------------------------------------------------------------------------- total drift: 0.060891 0.015356 0.039826 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.1111197929 eV energy without entropy= -846.1227730912 energy(sigma->0) = -846.11500423 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.988 0.504 2.123 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.607 0.934 0.480 2.021 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.628 0.992 0.512 2.132 11 0.627 0.983 0.505 2.115 12 0.620 0.980 0.515 2.114 13 0.619 0.975 0.508 2.102 14 0.625 0.994 0.523 2.142 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.949 0.474 2.043 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.034 0.560 2.231 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.931 0.455 2.004 25 0.629 0.983 0.500 2.112 26 0.616 0.967 0.503 2.086 27 0.617 0.981 0.518 2.116 28 0.598 0.886 0.427 1.912 29 0.624 0.961 0.479 2.064 30 0.621 0.959 0.482 2.062 31 0.592 0.867 0.414 1.872 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.981 0.006 4.223 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 3.009 0.006 4.253 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.237 3.009 0.006 4.252 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.221 46 1.230 3.005 0.005 4.240 47 1.237 2.965 0.006 4.208 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 1.236 2.995 0.006 4.238 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.989 0.007 4.236 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 2.993 0.005 4.231 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.240 2.950 0.006 4.196 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 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.238 2.999 0.006 4.243 75 1.232 3.004 0.005 4.241 76 1.239 2.951 0.006 4.196 77 1.231 3.005 0.005 4.241 78 1.244 2.970 0.008 4.221 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.959 0.004 4.192 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 2.999 0.005 4.236 86 1.233 2.946 0.005 4.184 87 1.229 3.009 0.004 4.242 88 1.238 2.954 0.006 4.198 89 1.233 2.995 0.005 4.233 90 1.229 2.982 0.004 4.216 91 1.231 3.007 0.005 4.244 92 1.240 2.968 0.006 4.213 93 1.231 3.007 0.005 4.242 94 1.235 2.997 0.008 4.240 95 1.227 2.992 0.004 4.223 96 1.246 2.976 0.010 4.232 97 1.245 2.947 0.011 4.204 98 1.245 2.958 0.011 4.214 99 1.241 2.969 0.010 4.220 100 1.244 2.948 0.010 4.202 101 1.245 2.948 0.011 4.204 102 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 0.149 0.006 0.000 0.155 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.155 0.006 0.000 0.161 116 0.161 0.006 0.000 0.168 117 0.137 0.006 0.000 0.143 -------------------------------------------------- tot 108.08 239.24 16.05 363.37 total amount of memory used by VASP MPI-rank0 426130. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12064. 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): 1090.382 User time (sec): 899.145 System time (sec): 191.237 Elapsed time (sec): 1090.780 Maximum memory used (kb): 941240. Average memory used (kb): N/A Minor page faults: 306276 Major page faults: 0 Voluntary context switches: 22780