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 17:02:08 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.302 0.089 0.609- 55 1.63 45 1.63 78 1.64 35 1.64 4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.090 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63 6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.342 0.346 0.536- 39 1.64 43 1.64 35 1.65 41 1.66 8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.322 0.593 0.615- 39 1.61 51 1.63 99 1.64 94 1.66 11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.841 0.539- 57 1.61 51 1.62 55 1.62 59 1.63 15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.809 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.835 0.354 0.536- 72 1.58 74 1.61 70 1.61 66 1.64 22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.812 0.659 0.654- 92 1.62 97 1.64 82 1.67 62 1.68 25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.836 0.856 0.546- 90 1.64 82 1.65 88 1.70 86 1.72 29 0.963 0.389 0.651- 98 1.63 70 1.63 62 1.66 47 1.67 30 0.538 0.227 0.652- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.578 0.514 0.716- 95 1.66 100 1.68 92 1.68 101 1.72 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 0.186 0.552- 3 1.64 7 1.65 36 0.151 0.271 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.353 0.438 0.594- 10 1.61 7 1.64 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.66 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 0.407 0.514- 5 1.59 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.150 0.072 0.638- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.898 0.231 0.659- 17 1.65 29 1.67 48 0.047 0.522 0.110- 104 1.00 4 1.61 49 0.067 0.529 0.431- 5 1.63 8 1.63 50 0.305 0.744 0.268- 9 1.63 13 1.63 51 0.378 0.689 0.562- 14 1.62 10 1.63 52 0.162 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.780 0.412- 12 1.62 8 1.62 54 0.418 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.945 0.592- 14 1.62 3 1.63 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.61 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 1.63 60 0.273 0.579 0.358- 8 1.63 9 1.63 61 0.025 0.644 0.327- 23 1.62 8 1.62 62 0.921 0.540 0.679- 29 1.66 24 1.68 63 0.554 0.990 0.105- 106 1.00 25 1.61 64 0.572 0.082 0.442- 26 1.62 15 1.63 65 0.814 0.197 0.257- 16 1.62 20 1.62 66 0.782 0.201 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 1.58 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.437 0.514- 21 1.61 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.664 0.110 0.653- 17 1.65 30 1.68 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.391 0.152 0.662- 30 1.63 3 1.64 79 0.551 0.491 0.106- 108 1.00 18 1.61 80 0.584 0.581 0.438- 19 1.62 22 1.62 81 0.823 0.698 0.252- 23 1.62 27 1.63 82 0.829 0.719 0.587- 28 1.65 24 1.67 83 0.651 0.738 0.108- 109 0.97 25 1.66 84 0.645 0.833 0.411- 26 1.62 22 1.62 85 0.886 0.947 0.282- 16 1.62 27 1.63 86 0.879 0.979 0.595- 17 1.66 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.70 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.662 0.590 0.662- 24 1.62 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.410 0.601 0.675- 117 1.00 10 1.66 31 2.08 95 0.548 0.353 0.696- 30 1.61 31 1.66 96 0.540 0.275 0.584- 110 0.98 30 1.66 97 0.836 0.785 0.700- 112 0.97 24 1.64 98 0.120 0.369 0.673- 113 0.98 29 1.63 99 0.168 0.651 0.628- 114 0.98 10 1.64 100 0.699 0.485 0.766- 115 0.96 31 1.68 101 0.470 0.585 0.766- 116 0.96 31 1.72 102 0.100 0.114 0.108- 32 1.00 103 0.196 0.300 0.073- 36 0.97 104 0.092 0.614 0.110- 48 1.00 105 0.206 0.790 0.071- 52 0.97 106 0.589 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.589 0.586 0.109- 79 1.00 109 0.691 0.764 0.071- 83 0.97 110 0.611 0.229 0.562- 96 0.98 111 0.081 0.015 0.619- 45 0.98 112 0.771 0.860 0.696- 97 0.97 113 0.148 0.272 0.674- 98 0.98 114 0.118 0.613 0.661- 99 0.98 115 0.786 0.531 0.763- 100 0.96 116 0.514 0.604 0.802- 101 0.96 117 0.380 0.645 0.712- 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 0.302145320 0.088911770 0.609194490 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342348260 0.345919450 0.536092770 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.322333840 0.592903220 0.614793560 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342561030 0.840883790 0.539035760 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.809225570 0.124749430 0.617907240 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834782260 0.353626160 0.536139480 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.812318180 0.659317710 0.653849560 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.836446290 0.855620060 0.545686570 0.962880430 0.388738190 0.651116870 0.537860360 0.227427300 0.652092820 0.577784660 0.513821950 0.716284350 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.301640220 0.185794060 0.551905840 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.352998050 0.438209560 0.594326150 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195351220 0.406945900 0.513523100 0.263719420 0.072158670 0.356370560 0.150121780 0.072131200 0.637502050 0.010392970 0.146599630 0.336202620 0.897552620 0.231111100 0.658525680 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.377536430 0.688505880 0.562420920 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374943780 0.944771380 0.591594320 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183612920 0.864404600 0.519654910 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.920974500 0.539991370 0.679181890 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.781777530 0.201457170 0.556412660 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.920050560 0.429052340 0.585886950 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703067460 0.437426850 0.514254270 0.755190000 0.099409530 0.359906590 0.663984940 0.110472520 0.653270290 0.504645980 0.187864810 0.338000330 0.391316300 0.151587900 0.662315970 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.829026010 0.718752280 0.587341400 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.879250000 0.979073340 0.595058640 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689524550 0.907172260 0.519154510 0.772605710 0.623934630 0.359856240 0.662179320 0.589600420 0.662204550 0.516571310 0.683355240 0.334295690 0.410089810 0.601047490 0.675436190 0.547704560 0.353183900 0.696174130 0.540299520 0.275179970 0.584253550 0.836202750 0.785053680 0.699543610 0.120022280 0.368707130 0.672899970 0.167995750 0.650917740 0.628239740 0.699100560 0.485086920 0.765534130 0.469858630 0.585421820 0.766363920 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 0.611466830 0.228502430 0.561697640 0.080559020 0.015186520 0.619037850 0.770741340 0.859977670 0.696308140 0.147836850 0.272030210 0.674223230 0.117849590 0.612919070 0.660712640 0.786128350 0.531492750 0.762844950 0.514207190 0.604420540 0.802030520 0.379764820 0.644776700 0.711746670 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 0.30214532 0.08891177 0.60919449 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34234826 0.34591945 0.53609277 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32233384 0.59290322 0.61479356 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34256103 0.84088379 0.53903576 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.80922557 0.12474943 0.61790724 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83478226 0.35362616 0.53613948 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81231818 0.65931771 0.65384956 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83644629 0.85562006 0.54568657 0.96288043 0.38873819 0.65111687 0.53786036 0.22742730 0.65209282 0.57778466 0.51382195 0.71628435 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30164022 0.18579406 0.55190584 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35299805 0.43820956 0.59432615 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19535122 0.40694590 0.51352310 0.26371942 0.07215867 0.35637056 0.15012178 0.07213120 0.63750205 0.01039297 0.14659963 0.33620262 0.89755262 0.23111110 0.65852568 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37753643 0.68850588 0.56242092 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37494378 0.94477138 0.59159432 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18361292 0.86440460 0.51965491 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92097450 0.53999137 0.67918189 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78177753 0.20145717 0.55641266 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.92005056 0.42905234 0.58588695 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70306746 0.43742685 0.51425427 0.75519000 0.09940953 0.35990659 0.66398494 0.11047252 0.65327029 0.50464598 0.18786481 0.33800033 0.39131630 0.15158790 0.66231597 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82902601 0.71875228 0.58734140 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.87925000 0.97907334 0.59505864 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68952455 0.90717226 0.51915451 0.77260571 0.62393463 0.35985624 0.66217932 0.58960042 0.66220455 0.51657131 0.68335524 0.33429569 0.41008981 0.60104749 0.67543619 0.54770456 0.35318390 0.69617413 0.54029952 0.27517997 0.58425355 0.83620275 0.78505368 0.69954361 0.12002228 0.36870713 0.67289997 0.16799575 0.65091774 0.62823974 0.69910056 0.48508692 0.76553413 0.46985863 0.58542182 0.76636392 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 0.61146683 0.22850243 0.56169764 0.08055902 0.01518652 0.61903785 0.77074134 0.85997767 0.69630814 0.14783685 0.27203021 0.67422323 0.11784959 0.61291907 0.66071264 0.78612835 0.53149275 0.76284495 0.51420719 0.60442054 0.80203052 0.37976482 0.64477670 0.71174667 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.94420068 0.86638474 14.27201357 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33595100 3.37074982 12.55940987 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.14092408 5.77743870 14.40318679 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33802430 8.19384073 12.62835729 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.88535291 1.21559837 14.47613309 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13438547 3.44584646 12.56050417 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.91548829 6.42460275 15.31817826 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15060031 8.33743566 12.78417034 9.38261503 3.78798932 15.25415767 5.24108346 2.21612439 15.27702192 5.63011862 5.00684550 16.78088054 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.93927883 1.81043677 12.92987341 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.43972596 4.27005418 13.92368286 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90356480 3.96541107 12.03065486 2.56976642 0.70313717 8.34893544 1.46283466 0.70286949 14.93519403 0.10127243 1.42851371 7.87644740 8.74603995 2.25202051 15.42772890 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.67883579 6.70902162 13.17621734 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.65357217 9.20615465 13.85968242 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78918305 8.42303503 12.17430894 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.97427024 5.26184871 15.91165598 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.61789042 1.96306313 13.03545775 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96526707 4.18082330 13.72597198 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85091431 4.26242720 12.04778448 7.35881302 0.96867827 8.43177642 6.47008173 1.07647959 15.30460731 4.91743192 1.83061483 7.91856357 3.81311125 1.47712101 15.51652660 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.07829473 7.00375222 13.76004637 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.56769336 9.54040393 13.94084340 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.71894786 8.83977680 12.16258573 7.52851727 6.07981869 8.43059684 6.45248719 5.74525516 15.51391629 5.03363615 6.65883213 7.83177245 3.99604634 5.85679908 15.82390292 5.33700850 3.44153694 16.30974474 5.26485142 2.68144169 13.68770521 8.14822718 7.64981428 16.38868384 1.16953550 3.59280026 15.76448517 1.63700435 6.34275075 14.71819959 6.81225957 4.72684218 17.93468863 4.57845285 5.70453755 17.95412868 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 5.95832846 2.22660080 13.15927257 0.78499287 0.14798231 14.50262066 7.51035025 8.37989761 16.31288429 1.44056957 2.65074942 15.79548608 1.14836412 5.97247955 15.47896430 7.66028620 5.17903543 17.87168738 5.01059941 5.88966716 18.78971437 3.70054993 6.28291049 16.67457323 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426127. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12061. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4239542E+04 (-0.2386301E+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 = 45997.74746443 -Hartree energ DENC = -76104.56602493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26029818 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00588807 eigenvalues EBANDS = -1926.95415675 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4239.54160926 eV energy without entropy = 4239.54749734 energy(sigma->0) = 4239.54357195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4666786E+04 (-0.4569211E+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 = 45997.74746443 -Hartree energ DENC = -76104.56602493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26029818 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02673911 eigenvalues EBANDS = -6593.77297137 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.24457818 eV energy without entropy = -427.27131729 energy(sigma->0) = -427.25349122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5151785E+03 (-0.5129247E+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 = 45997.74746443 -Hartree energ DENC = -76104.56602493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26029818 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03591736 eigenvalues EBANDS = -7108.96068100 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.42310956 eV energy without entropy = -942.45902692 energy(sigma->0) = -942.43508201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1232802E+02 (-0.1228172E+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 = 45997.74746443 -Hartree energ DENC = -76104.56602493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26029818 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03699393 eigenvalues EBANDS = -7121.28977948 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.75113147 eV energy without entropy = -954.78812540 energy(sigma->0) = -954.76346278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4041777E+00 (-0.4036332E+00) number of electron 560.0000174 magnetization augmentation part 51.9059036 magnetization Broyden mixing: rms(total) = 0.81129E+01 rms(broyden)= 0.81073E+01 rms(prec ) = 0.84250E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -76104.56602493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.26029818 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.03608542 eigenvalues EBANDS = -7121.69304863 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.15530913 eV energy without entropy = -955.19139455 energy(sigma->0) = -955.16733760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080556E+03 (-0.4700838E+02) number of electron 560.0000148 magnetization augmentation part 42.2721518 magnetization Broyden mixing: rms(total) = 0.37509E+01 rms(broyden)= 0.37486E+01 rms(prec ) = 0.37839E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1341 1.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77419.71407209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.06211461 PAW double counting = 45837.22413665 -45440.58632018 entropy T*S EENTRO = 0.01615979 eigenvalues EBANDS = -5758.56638829 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.09973408 eV energy without entropy = -847.11589387 energy(sigma->0) = -847.10512068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4784921E+00 (-0.1462340E+01) number of electron 560.0000147 magnetization augmentation part 41.5806226 magnetization Broyden mixing: rms(total) = 0.14580E+01 rms(broyden)= 0.14578E+01 rms(prec ) = 0.14864E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2766 1.2766 1.2766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77634.56702007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.20030806 PAW double counting = 65380.76197503 -64983.82094042 entropy T*S EENTRO = 0.01164777 eigenvalues EBANDS = -5554.67184777 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.62124198 eV energy without entropy = -846.63288974 energy(sigma->0) = -846.62512457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3530892E+00 (-0.9814345E-01) number of electron 560.0000148 magnetization augmentation part 41.7995606 magnetization Broyden mixing: rms(total) = 0.59708E+00 rms(broyden)= 0.59706E+00 rms(prec ) = 0.61496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5571 1.0844 1.0844 2.5023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77737.28774318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.10692601 PAW double counting = 75283.22860833 -74886.33255405 entropy T*S EENTRO = 0.01160412 eigenvalues EBANDS = -5455.45962942 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26815276 eV energy without entropy = -846.27975688 energy(sigma->0) = -846.27202080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.6876992E-01 (-0.4271538E-01) number of electron 560.0000147 magnetization augmentation part 41.7218728 magnetization Broyden mixing: rms(total) = 0.86693E-01 rms(broyden)= 0.86648E-01 rms(prec ) = 0.99199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4979 2.5152 1.0360 1.0360 1.4042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77870.98853588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.06155501 PAW double counting = 83160.01603889 -82763.69649844 entropy T*S EENTRO = 0.01160306 eigenvalues EBANDS = -5327.06818090 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19938284 eV energy without entropy = -846.21098591 energy(sigma->0) = -846.20325053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.3507842E-02 (-0.6623185E-02) number of electron 560.0000147 magnetization augmentation part 41.6803617 magnetization Broyden mixing: rms(total) = 0.57499E-01 rms(broyden)= 0.57470E-01 rms(prec ) = 0.68040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 2.5561 1.7051 1.0258 1.0258 0.6995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77897.84222700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.60545380 PAW double counting = 82701.01026030 -82304.64913301 entropy T*S EENTRO = 0.01160175 eigenvalues EBANDS = -5300.79646626 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19587500 eV energy without entropy = -846.20747675 energy(sigma->0) = -846.19974225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.5590241E-02 (-0.6682179E-03) number of electron 560.0000147 magnetization augmentation part 41.6932116 magnetization Broyden mixing: rms(total) = 0.30996E-01 rms(broyden)= 0.30992E-01 rms(prec ) = 0.42561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4858 2.4828 2.3254 1.0286 1.0286 1.0247 1.0247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77912.95562765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74578500 PAW double counting = 82478.98047535 -82082.52898757 entropy T*S EENTRO = 0.01160212 eigenvalues EBANDS = -5285.90816742 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19028476 eV energy without entropy = -846.20188688 energy(sigma->0) = -846.19415213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.4816772E-02 (-0.7267183E-03) number of electron 560.0000147 magnetization augmentation part 41.6941894 magnetization Broyden mixing: rms(total) = 0.12233E-01 rms(broyden)= 0.12220E-01 rms(prec ) = 0.23258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 2.9672 2.5133 1.1509 1.1509 0.9020 0.9566 0.9566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77934.75770757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89848020 PAW double counting = 82161.58128087 -81765.05967646 entropy T*S EENTRO = 0.01160393 eigenvalues EBANDS = -5264.32408438 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18546799 eV energy without entropy = -846.19707192 energy(sigma->0) = -846.18933596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1839164E-03 (-0.4784023E-03) number of electron 560.0000147 magnetization augmentation part 41.6990278 magnetization Broyden mixing: rms(total) = 0.14246E-01 rms(broyden)= 0.14240E-01 rms(prec ) = 0.19259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5168 3.1516 2.5367 1.1804 1.1804 1.1571 1.1571 0.8856 0.8856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77951.98113159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.98971446 PAW double counting = 82079.93784190 -81683.36863437 entropy T*S EENTRO = 0.01160592 eigenvalues EBANDS = -5247.23968364 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18565190 eV energy without entropy = -846.19725783 energy(sigma->0) = -846.18952055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3348625E-02 (-0.3125991E-03) number of electron 560.0000147 magnetization augmentation part 41.6969461 magnetization Broyden mixing: rms(total) = 0.96275E-02 rms(broyden)= 0.96181E-02 rms(prec ) = 0.12939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6690 3.7551 2.4841 2.4841 1.1583 1.1583 0.9101 1.0157 1.0277 1.0277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77962.73300523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02738601 PAW double counting = 82135.60717705 -81739.03966307 entropy T*S EENTRO = 0.01160691 eigenvalues EBANDS = -5236.52713763 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.18900053 eV energy without entropy = -846.20060744 energy(sigma->0) = -846.19286950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.5360711E-02 (-0.1561343E-03) number of electron 560.0000147 magnetization augmentation part 41.6955841 magnetization Broyden mixing: rms(total) = 0.44507E-02 rms(broyden)= 0.44444E-02 rms(prec ) = 0.58233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7724 5.2319 2.8031 2.4663 1.0802 1.0802 1.1256 1.1256 0.9032 0.9539 0.9539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77975.02170009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06435774 PAW double counting = 82246.43391235 -81849.87427429 entropy T*S EENTRO = 0.01161023 eigenvalues EBANDS = -5224.27290259 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19436124 eV energy without entropy = -846.20597147 energy(sigma->0) = -846.19823132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1938784E-02 (-0.5500152E-04) number of electron 560.0000147 magnetization augmentation part 41.6935982 magnetization Broyden mixing: rms(total) = 0.37106E-02 rms(broyden)= 0.37088E-02 rms(prec ) = 0.43475E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6963 5.4741 2.7827 2.4620 1.0249 1.0249 1.1419 1.1419 0.9887 0.9887 0.8771 0.7531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77978.95209777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06978074 PAW double counting = 82239.17907864 -81842.62324786 entropy T*S EENTRO = 0.01161081 eigenvalues EBANDS = -5220.34606001 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19630002 eV energy without entropy = -846.20791084 energy(sigma->0) = -846.20017030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.8783628E-03 (-0.1413919E-04) number of electron 560.0000147 magnetization augmentation part 41.6943379 magnetization Broyden mixing: rms(total) = 0.23605E-02 rms(broyden)= 0.23597E-02 rms(prec ) = 0.29235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7631 5.9072 2.7822 2.4452 1.4563 1.4563 1.2073 1.0781 0.9947 0.9947 0.9113 0.9624 0.9624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77979.54362312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06401306 PAW double counting = 82227.34515617 -81830.78760161 entropy T*S EENTRO = 0.01161063 eigenvalues EBANDS = -5219.75136894 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19717839 eV energy without entropy = -846.20878902 energy(sigma->0) = -846.20104860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.1099186E-02 (-0.4830265E-05) number of electron 560.0000147 magnetization augmentation part 41.6944139 magnetization Broyden mixing: rms(total) = 0.10924E-02 rms(broyden)= 0.10917E-02 rms(prec ) = 0.15208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8762 7.1348 3.2395 2.5183 2.3624 1.1697 1.1697 1.0113 1.0113 1.0140 1.0140 0.8609 0.9421 0.9421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77980.31328108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.06067460 PAW double counting = 82217.91634527 -81821.36014834 entropy T*S EENTRO = 0.01161085 eigenvalues EBANDS = -5218.97811430 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19827757 eV energy without entropy = -846.20988842 energy(sigma->0) = -846.20214786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2499 total energy-change (2. order) :-0.6389478E-03 (-0.3272370E-05) number of electron 560.0000147 magnetization augmentation part 41.6946148 magnetization Broyden mixing: rms(total) = 0.84280E-03 rms(broyden)= 0.84242E-03 rms(prec ) = 0.99660E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8764 7.3803 3.2808 2.5609 2.4333 1.3020 1.3020 0.9665 0.9665 1.1547 1.0544 1.0544 0.9070 0.9070 0.9991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77980.88595867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05691335 PAW double counting = 82214.54964244 -81817.99421863 entropy T*S EENTRO = 0.01161105 eigenvalues EBANDS = -5218.40154149 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19891652 eV energy without entropy = -846.21052757 energy(sigma->0) = -846.20278687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2652 total energy-change (2. order) :-0.1371849E-03 (-0.2996744E-05) number of electron 560.0000147 magnetization augmentation part 41.6945975 magnetization Broyden mixing: rms(total) = 0.64659E-03 rms(broyden)= 0.64546E-03 rms(prec ) = 0.73623E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8290 7.4775 3.3707 2.6524 2.4358 1.1267 1.1267 1.1393 1.1393 1.0200 0.9040 0.9040 1.0858 1.0858 0.9835 0.9835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77980.92098805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05816744 PAW double counting = 82213.79586023 -81817.23969213 entropy T*S EENTRO = 0.01161113 eigenvalues EBANDS = -5218.36864775 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19905371 eV energy without entropy = -846.21066483 energy(sigma->0) = -846.20292408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.5140710E-04 (-0.4296581E-06) number of electron 560.0000147 magnetization augmentation part 41.6946742 magnetization Broyden mixing: rms(total) = 0.35832E-03 rms(broyden)= 0.35818E-03 rms(prec ) = 0.43222E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8733 7.7579 3.7739 2.7408 2.4199 1.4965 1.4965 1.1204 1.1204 0.9734 0.9734 1.2522 1.0533 1.0533 0.8567 0.9423 0.9423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77980.91994767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05784026 PAW double counting = 82213.44473909 -81816.88808695 entropy T*S EENTRO = 0.01161117 eigenvalues EBANDS = -5218.36989644 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19910511 eV energy without entropy = -846.21071629 energy(sigma->0) = -846.20297550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.5000651E-04 (-0.3336321E-06) number of electron 560.0000147 magnetization augmentation part 41.6946412 magnetization Broyden mixing: rms(total) = 0.19694E-03 rms(broyden)= 0.19675E-03 rms(prec ) = 0.23759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9106 8.1237 4.4958 2.8712 2.4955 1.9795 1.0373 1.0373 0.9747 0.9747 1.2869 1.2869 1.1314 1.0385 1.0385 0.8994 0.8994 0.9102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77980.94423911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05874348 PAW double counting = 82214.10863454 -81817.55158418 entropy T*S EENTRO = 0.01161122 eigenvalues EBANDS = -5218.34695648 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19915512 eV energy without entropy = -846.21076634 energy(sigma->0) = -846.20302553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1181797E-04 (-0.1723060E-06) number of electron 560.0000147 magnetization augmentation part 41.6945692 magnetization Broyden mixing: rms(total) = 0.14453E-03 rms(broyden)= 0.14445E-03 rms(prec ) = 0.16567E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9153 8.1231 4.8011 2.9182 2.5386 2.1431 1.1647 1.1647 1.3599 1.3599 0.9740 0.9740 1.0870 1.0870 1.1474 1.0042 0.8536 0.8873 0.8873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77980.95320821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05940937 PAW double counting = 82214.26727630 -81817.71011503 entropy T*S EENTRO = 0.01161124 eigenvalues EBANDS = -5218.33877603 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19916694 eV energy without entropy = -846.21077818 energy(sigma->0) = -846.20303735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.3226960E-05 (-0.1251729E-06) number of electron 560.0000147 magnetization augmentation part 41.6945692 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45997.74746443 -Hartree energ DENC = -77980.95129199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05940064 PAW double counting = 82214.72776614 -81818.17064472 entropy T*S EENTRO = 0.01161124 eigenvalues EBANDS = -5218.34064690 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.19917016 eV energy without entropy = -846.21078141 energy(sigma->0) = -846.20304058 -------------------------------------------------------------------------------------------------------- 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 -90.2052 2 -90.2432 3 -90.0701 4 -89.9849 5 -89.9278 6 -90.2087 7 -90.2692 8 -90.0963 9 -90.1879 10 -90.0594 11 -89.9642 12 -90.2922 13 -90.1984 14 -90.1581 15 -90.3467 16 -90.2203 17 -90.9401 18 -89.9981 19 -90.2527 20 -90.1777 21 -90.2649 22 -90.1348 23 -90.1174 24 -90.3884 25 -89.9829 26 -90.4159 27 -90.1754 28 -91.1084 29 -90.5861 30 -90.3382 31 -90.1844 32 -75.4970 33 -76.1862 34 -76.1166 35 -75.9116 36 -76.5090 37 -75.9995 38 -76.1106 39 -75.7761 40 -76.0710 41 -76.1549 42 -76.0784 43 -75.6125 44 -76.1152 45 -76.1679 46 -76.1174 47 -76.4701 48 -75.5217 49 -75.8787 50 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0.004243 1.07195 8.73013 3.43572 0.003165 -0.002333 0.049751 0.82611 8.53496 10.86184 0.245277 -0.160360 0.019000 3.47007 8.49364 5.35472 -0.006579 -0.041236 -0.006098 3.33802 8.19384 12.62836 0.041598 -0.024449 -0.005933 6.05402 1.68671 9.06180 0.033573 -0.045271 -0.136413 8.43817 0.96283 7.22206 0.074806 -0.018634 -0.026246 7.88535 1.21560 14.47613 0.078382 -0.016542 -0.019826 5.77992 3.59475 3.48153 0.052185 -0.013586 0.063414 5.81259 4.13731 10.80144 -0.205810 0.843135 -0.196452 8.21829 3.38571 5.37797 0.024364 0.041185 -0.004519 8.13439 3.44585 12.56050 0.019668 0.019304 0.007313 6.12592 6.61369 9.02469 -0.056057 -0.058053 0.187017 8.50051 5.89070 7.14882 0.060453 0.032615 0.102545 7.91549 6.42460 15.31818 -0.081859 0.031454 0.058176 5.85112 8.47203 3.45956 0.038748 -0.000001 0.080191 5.71534 9.01134 10.85393 0.342354 -0.667863 0.575849 8.31669 8.28469 5.30648 -0.000645 0.006397 -0.028735 8.15060 8.33744 12.78417 0.056368 0.085847 -0.029160 9.38262 3.78799 15.25416 0.006053 -0.044135 -0.034031 5.24108 2.21612 15.27702 0.035717 0.056702 0.020961 5.63012 5.00685 16.78088 0.227642 -0.006253 0.328035 0.66226 0.16681 2.42295 -0.010018 -0.011483 -0.011215 0.75887 0.29854 10.27441 -0.098879 0.012648 -0.087373 2.90234 2.36454 6.28998 0.001567 0.026199 -0.001655 2.93928 1.81044 12.92987 0.030260 0.033310 -0.035190 1.46938 2.63659 2.52250 0.010039 0.029429 -0.018122 1.48663 2.71351 9.72389 -0.019503 -0.190944 -0.137574 4.03951 4.78911 6.27773 0.020306 -0.093806 -0.045001 3.43973 4.27005 13.92368 0.023052 0.092581 0.163865 4.49760 3.02877 4.31449 0.042317 -0.020740 -0.027066 4.33448 3.67200 11.26242 -0.377767 -0.697253 1.093055 2.13493 4.26225 4.55615 -0.054492 0.021923 -0.017394 1.90356 3.96541 12.03065 0.003603 -0.031978 -0.013949 2.56977 0.70314 8.34894 0.044063 -0.004970 -0.052766 1.46283 0.70287 14.93519 0.003304 -0.040327 -0.066121 0.10127 1.42851 7.87645 -0.048638 0.020503 -0.062968 8.74604 2.25202 15.42773 -0.058492 0.062638 0.004211 0.45962 5.08884 2.57202 -0.005509 -0.000359 -0.003338 0.65559 5.15467 10.10537 -0.256065 0.176427 -0.466843 2.96912 7.25033 6.28584 -0.016498 0.067627 -0.046646 3.67884 6.70902 13.17622 -0.047172 0.008780 0.040693 1.58035 7.44972 2.50044 0.007654 -0.013965 -0.014991 1.36834 7.60243 9.65692 -0.025881 0.110318 -0.002801 4.07443 9.68731 6.28742 0.020239 -0.047766 -0.015386 3.65357 9.20615 13.85968 -0.076246 -0.005960 0.050022 4.60886 7.90561 4.34981 0.031403 0.003401 -0.012731 4.25067 8.49844 11.33230 0.290909 0.134932 -0.332101 2.24022 9.12930 4.50392 -0.039778 0.024704 -0.013127 1.78918 8.42304 12.17431 -0.002435 0.026924 0.023651 2.66471 5.64461 8.39878 0.071310 0.021867 -0.100643 0.24468 6.27738 7.66230 -0.025443 0.060348 -0.107406 8.97427 5.26185 15.91166 0.083293 -0.066207 -0.020217 5.40179 9.64412 2.45033 0.005046 -0.013207 -0.020697 5.57307 0.80063 10.34514 0.078729 -0.031190 0.206316 7.93010 1.91788 6.01076 -0.028736 0.041525 0.002035 7.61789 1.96306 13.03546 -0.025796 0.044785 0.020466 6.30340 2.32626 2.53849 -0.015279 0.014007 -0.014929 6.38445 3.18246 9.61212 0.067465 -0.083197 0.147232 8.53081 4.35370 6.64493 -0.010544 -0.107923 -0.073704 8.96527 4.18082 13.72597 -0.036193 0.029928 0.042379 9.46665 3.22759 4.35691 0.072414 -0.026040 -0.038524 9.18737 3.20005 11.41404 1.094693 -0.337675 -1.761602 6.94432 3.96806 4.55966 -0.063902 0.016202 -0.024594 6.85091 4.26243 12.04778 0.045653 -0.021385 0.048410 7.35881 0.96868 8.43178 -0.073477 0.022032 0.040013 6.47008 1.07648 15.30461 0.025399 -0.089561 0.030474 4.91743 1.83061 7.91856 0.046811 0.009257 0.043812 3.81311 1.47712 15.51653 -0.067246 0.024048 0.061299 5.36508 4.78358 2.47861 -0.008283 0.009856 -0.039867 5.69316 5.66081 10.26478 -0.214735 0.075502 -0.381197 8.01512 6.79763 5.89224 -0.032349 0.056396 -0.035550 8.07829 7.00375 13.76005 -0.012966 -0.017152 -0.096991 6.34351 7.18914 2.52059 0.008123 0.007605 -0.018232 6.28342 8.11344 9.62901 -0.016239 0.095335 -0.110072 8.63301 9.22321 6.59846 0.008333 -0.044845 -0.019048 8.56769 9.54040 13.94084 0.010950 0.020119 -0.012888 9.56397 8.15141 4.28599 0.081062 -0.023330 -0.026135 9.09184 8.09275 11.38789 -0.989004 0.331023 2.113126 7.04670 8.88143 4.49138 -0.080091 0.045155 -0.042993 6.71895 8.83978 12.16259 0.017132 -0.027779 0.024672 7.52852 6.07982 8.43060 -0.004916 -0.014812 -0.048768 6.45249 5.74526 15.51392 -0.207997 0.143335 0.006874 5.03364 6.65883 7.83177 -0.022321 0.016629 -0.089453 3.99605 5.85680 15.82390 -0.089352 -0.017266 -0.379001 5.33701 3.44154 16.30974 -0.110915 0.116627 -0.025149 5.26485 2.68144 13.68771 -0.106142 0.079272 -0.073333 8.14823 7.64981 16.38868 0.018517 0.008122 0.020384 1.16954 3.59280 15.76449 -0.002057 0.036019 0.006589 1.63700 6.34275 14.71820 0.116777 -0.092587 0.012738 6.81226 4.72684 17.93469 0.149788 -0.132356 0.194884 4.57845 5.70454 17.95413 -0.160406 -0.152858 -0.598962 0.96997 1.11061 2.51920 0.001914 -0.015689 -0.005982 1.91101 2.92067 1.70578 0.006053 -0.015798 0.007053 0.89969 5.98315 2.57297 0.006747 0.002393 -0.000297 2.01151 7.69841 1.66639 -0.001945 -0.011530 0.024650 5.73694 0.83651 2.53741 0.005134 -0.010943 -0.021086 6.67964 2.59178 1.68331 0.003147 -0.010828 0.008954 5.73957 5.70577 2.54378 0.014125 0.012523 -0.001164 6.73312 7.44186 1.66745 0.008856 -0.018065 0.018514 5.95833 2.22660 13.15927 0.006714 0.023649 0.020115 0.78499 0.14798 14.50262 -0.046476 0.010887 0.028982 7.51035 8.37990 16.31288 0.063412 0.054101 0.065310 1.44057 2.65075 15.79549 0.003466 0.054404 0.004332 1.14836 5.97248 15.47896 0.016216 0.044052 -0.051686 7.66029 5.17904 17.87169 0.312938 0.069717 -0.135213 5.01060 5.88967 18.78971 0.434139 -0.124862 0.507582 3.70055 6.28291 16.67457 -0.164988 -0.088075 -0.336512 ----------------------------------------------------------------------------------- total drift: 0.059101 0.035254 0.017344 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.1991701643 eV energy without entropy= -846.2107814057 energy(sigma->0) = -846.20304058 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.986 0.502 2.119 4 0.627 0.982 0.503 2.113 5 0.625 0.999 0.532 2.155 6 0.619 0.975 0.509 2.103 7 0.606 0.930 0.476 2.013 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.626 0.979 0.496 2.101 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.625 0.993 0.522 2.140 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.473 2.039 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.519 2.118 21 0.636 1.030 0.556 2.222 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.939 0.464 2.021 25 0.629 0.983 0.500 2.112 26 0.616 0.968 0.504 2.087 27 0.617 0.981 0.518 2.116 28 0.597 0.882 0.423 1.902 29 0.623 0.956 0.474 2.052 30 0.623 0.970 0.493 2.085 31 0.594 0.886 0.434 1.914 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 2.978 0.006 4.220 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.233 39 1.236 3.004 0.006 4.246 40 1.235 2.990 0.006 4.230 41 1.234 2.981 0.005 4.220 42 1.234 2.991 0.005 4.230 43 1.238 3.008 0.006 4.252 44 1.235 2.991 0.006 4.232 45 1.240 2.969 0.010 4.218 46 1.230 3.005 0.005 4.240 47 1.237 2.961 0.006 4.204 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 2.990 0.006 4.233 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.986 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.232 3.004 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.233 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.240 2.953 0.006 4.199 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.241 2.997 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.004 0.005 4.241 76 1.239 2.955 0.006 4.201 77 1.231 3.005 0.005 4.241 78 1.242 2.976 0.007 4.226 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.228 2.965 0.004 4.197 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.233 2.946 0.005 4.184 87 1.229 3.009 0.004 4.242 88 1.238 2.950 0.005 4.194 89 1.233 2.995 0.005 4.233 90 1.229 2.982 0.004 4.215 91 1.231 3.007 0.005 4.244 92 1.238 2.972 0.006 4.216 93 1.231 3.007 0.005 4.242 94 1.236 2.991 0.008 4.235 95 1.227 2.996 0.004 4.227 96 1.245 2.981 0.010 4.236 97 1.245 2.951 0.011 4.207 98 1.245 2.957 0.011 4.213 99 1.244 2.958 0.010 4.212 100 1.242 2.962 0.010 4.214 101 1.246 2.952 0.011 4.208 102 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 0.148 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.149 0.006 0.000 0.156 115 0.156 0.006 0.000 0.163 116 0.158 0.006 0.000 0.165 117 0.139 0.006 0.000 0.145 -------------------------------------------------- tot 108.08 239.25 16.06 363.40 total amount of memory used by VASP MPI-rank0 426127. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12061. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1077.592 User time (sec): 888.511 System time (sec): 189.081 Elapsed time (sec): 1077.719 Maximum memory used (kb): 943988. Average memory used (kb): N/A Minor page faults: 305881 Major page faults: 0 Voluntary context switches: 22176