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 2024.09.29 11:48:54 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 = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 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 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 N 08Apr2002 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 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.260 0.397 0.266- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.654 0.639 0.498- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.558 0.580 0.505- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.603 0.775 0.497- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.262 0.490 0.272- 17 1.65 18 1.66 2 1.86 1 1.88 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.64 25 1.75 10 0.441 0.475 0.346- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.614 0.574 0.453- 22 1.64 21 1.66 5 1.87 4 1.88 13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.644 0.422 0.448- 64 1.48 63 1.50 22 1.64 28 1.75 15 0.578 0.321 0.377- 65 1.49 66 1.49 28 1.73 30 1.74 16 0.573 0.366 0.573- 67 1.50 68 1.50 29 1.68 28 1.79 17 0.274 0.521 0.173- 33 0.98 7 1.65 18 0.302 0.512 0.342- 9 1.64 7 1.66 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.262- 41 0.97 8 1.67 21 0.609 0.583 0.343- 54 0.98 12 1.66 22 0.634 0.500 0.475- 14 1.64 12 1.64 23 0.647 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.767 0.469- 62 0.97 13 1.67 25 0.388 0.477 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73 27 0.462 0.556 0.349- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.464- 15 1.73 14 1.75 16 1.79 29 0.608 0.385 0.657- 69 1.02 70 1.03 16 1.68 30 0.612 0.257 0.338- 72 1.01 71 1.02 15 1.74 31 0.197 0.500 0.373- 1 1.10 32 0.216 0.579 0.337- 1 1.10 33 0.249 0.544 0.143- 17 0.98 34 0.254 0.374 0.332- 2 1.10 35 0.291 0.378 0.240- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.464 0.165- 3 1.10 38 0.114 0.440 0.277- 3 1.10 39 0.151 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.098 0.585 0.287- 20 0.97 42 0.370 0.562 0.260- 9 1.49 43 0.352 0.599 0.411- 9 1.49 44 0.466 0.424 0.399- 10 1.50 45 0.443 0.455 0.250- 10 1.49 46 0.336 0.374 0.433- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.477 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.569 0.307- 27 1.02 51 0.465 0.579 0.409- 27 1.02 52 0.649 0.640 0.571- 4 1.10 53 0.688 0.621 0.486- 4 1.11 54 0.622 0.624 0.319- 21 0.98 55 0.558 0.572 0.577- 5 1.10 56 0.537 0.540 0.475- 5 1.10 57 0.542 0.628 0.491- 5 1.10 58 0.602 0.826 0.468- 6 1.10 59 0.605 0.781 0.570- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.304- 23 0.97 62 0.698 0.802 0.515- 24 0.97 63 0.655 0.416 0.351- 14 1.50 64 0.683 0.401 0.502- 14 1.48 65 0.536 0.289 0.410- 15 1.49 66 0.570 0.364 0.297- 15 1.49 67 0.535 0.414 0.579- 16 1.50 68 0.556 0.295 0.584- 16 1.50 69 0.614 0.433 0.674- 29 1.02 70 0.635 0.356 0.672- 29 1.03 71 0.637 0.268 0.293- 30 1.02 72 0.622 0.219 0.378- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic 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 : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.208300660 0.528123020 0.313673650 0.259519440 0.397205600 0.266464010 0.129532450 0.457249620 0.215264830 0.653750200 0.638751060 0.498352060 0.557678330 0.579848390 0.504797720 0.602619650 0.775113690 0.497459500 0.261743800 0.490292450 0.271885520 0.161435580 0.536618400 0.233153110 0.353173360 0.540819720 0.348891940 0.441473410 0.474965210 0.346269360 0.367587630 0.422916790 0.473034960 0.614070610 0.574383890 0.452670520 0.650674890 0.725127230 0.453150320 0.643600370 0.421655480 0.448130210 0.578036020 0.320715160 0.377169380 0.573442050 0.365509100 0.573039820 0.273922420 0.520970800 0.172506090 0.302007260 0.511865650 0.342175610 0.185686800 0.562913010 0.138827350 0.126307950 0.597510700 0.261924510 0.608653220 0.583098290 0.343200760 0.634168630 0.499893970 0.475132710 0.647302750 0.713332540 0.342712060 0.697862090 0.767377910 0.469388790 0.387728330 0.477479860 0.390279660 0.338205960 0.460559330 0.558335010 0.461778070 0.555844720 0.348989330 0.597817970 0.369199640 0.464204960 0.608165350 0.384708550 0.656907220 0.612383580 0.256906300 0.337766180 0.196573480 0.500044920 0.372550160 0.216184230 0.579075990 0.337240980 0.248947040 0.543696670 0.143274420 0.254039600 0.373988440 0.331985410 0.291090090 0.377816380 0.239595390 0.232689290 0.380799480 0.221332850 0.103132470 0.464007580 0.165016340 0.113687550 0.440021050 0.277414320 0.151495370 0.416836900 0.191870700 0.166934540 0.586079400 0.096098050 0.097766160 0.584552630 0.286704760 0.370050390 0.561570970 0.259681180 0.351851490 0.599074590 0.410882020 0.466488160 0.423914470 0.399462510 0.443201430 0.455334960 0.250308960 0.336290890 0.373901570 0.432523110 0.407101790 0.388863530 0.511880100 0.306602730 0.476802750 0.546533400 0.353819180 0.491761010 0.601729250 0.487211390 0.568808450 0.307437000 0.465347850 0.578998590 0.409060350 0.649379370 0.639980850 0.571374120 0.688030820 0.620749750 0.485929600 0.622256250 0.623951250 0.319282160 0.558172850 0.572162800 0.577495770 0.536957390 0.540336740 0.475001160 0.541910170 0.628257480 0.490902950 0.601599940 0.825610340 0.468314090 0.604860960 0.780732610 0.570377110 0.570512600 0.750903820 0.482937030 0.654103310 0.750988610 0.304303550 0.697916770 0.802105020 0.514568970 0.654637690 0.416245350 0.350686550 0.682571980 0.400908290 0.502429080 0.536312430 0.289060500 0.410435460 0.569884440 0.363689920 0.297491840 0.535086400 0.413571480 0.579383600 0.556416110 0.295228050 0.583769960 0.614227290 0.433340280 0.673605870 0.635341620 0.355768880 0.672012100 0.636818620 0.268275510 0.293393450 0.621547130 0.218528750 0.377775250 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 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 -0.00050 ROPT = -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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 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 = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 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 37 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 : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.20830066 0.52812302 0.31367365 0.25951944 0.39720560 0.26646401 0.12953245 0.45724962 0.21526483 0.65375020 0.63875106 0.49835206 0.55767833 0.57984839 0.50479772 0.60261965 0.77511369 0.49745950 0.26174380 0.49029245 0.27188552 0.16143558 0.53661840 0.23315311 0.35317336 0.54081972 0.34889194 0.44147341 0.47496521 0.34626936 0.36758763 0.42291679 0.47303496 0.61407061 0.57438389 0.45267052 0.65067489 0.72512723 0.45315032 0.64360037 0.42165548 0.44813021 0.57803602 0.32071516 0.37716938 0.57344205 0.36550910 0.57303982 0.27392242 0.52097080 0.17250609 0.30200726 0.51186565 0.34217561 0.18568680 0.56291301 0.13882735 0.12630795 0.59751070 0.26192451 0.60865322 0.58309829 0.34320076 0.63416863 0.49989397 0.47513271 0.64730275 0.71333254 0.34271206 0.69786209 0.76737791 0.46938879 0.38772833 0.47747986 0.39027966 0.33820596 0.46055933 0.55833501 0.46177807 0.55584472 0.34898933 0.59781797 0.36919964 0.46420496 0.60816535 0.38470855 0.65690722 0.61238358 0.25690630 0.33776618 0.19657348 0.50004492 0.37255016 0.21618423 0.57907599 0.33724098 0.24894704 0.54369667 0.14327442 0.25403960 0.37398844 0.33198541 0.29109009 0.37781638 0.23959539 0.23268929 0.38079948 0.22133285 0.10313247 0.46400758 0.16501634 0.11368755 0.44002105 0.27741432 0.15149537 0.41683690 0.19187070 0.16693454 0.58607940 0.09609805 0.09776616 0.58455263 0.28670476 0.37005039 0.56157097 0.25968118 0.35185149 0.59907459 0.41088202 0.46648816 0.42391447 0.39946251 0.44320143 0.45533496 0.25030896 0.33629089 0.37390157 0.43252311 0.40710179 0.38886353 0.51188010 0.30660273 0.47680275 0.54653340 0.35381918 0.49176101 0.60172925 0.48721139 0.56880845 0.30743700 0.46534785 0.57899859 0.40906035 0.64937937 0.63998085 0.57137412 0.68803082 0.62074975 0.48592960 0.62225625 0.62395125 0.31928216 0.55817285 0.57216280 0.57749577 0.53695739 0.54033674 0.47500116 0.54191017 0.62825748 0.49090295 0.60159994 0.82561034 0.46831409 0.60486096 0.78073261 0.57037711 0.57051260 0.75090382 0.48293703 0.65410331 0.75098861 0.30430355 0.69791677 0.80210502 0.51456897 0.65463769 0.41624535 0.35068655 0.68257198 0.40090829 0.50242908 0.53631243 0.28906050 0.41043546 0.56988444 0.36368992 0.29749184 0.53508640 0.41357148 0.57938360 0.55641611 0.29522805 0.58376996 0.61422729 0.43334028 0.67360587 0.63534162 0.35576888 0.67201210 0.63681862 0.26827551 0.29339345 0.62154713 0.21852875 0.37777525 position of ions in cartesian coordinates (Angst): 6.24901980 10.56246040 4.70510475 7.78558320 7.94411200 3.99696015 3.88597350 9.14499240 3.22897245 19.61250600 12.77502120 7.47528090 16.73034990 11.59696780 7.57196580 18.07858950 15.50227380 7.46189250 7.85231400 9.80584900 4.07828280 4.84306740 10.73236800 3.49729665 10.59520080 10.81639440 5.23337910 13.24420230 9.49930420 5.19404040 11.02762890 8.45833580 7.09552440 18.42211830 11.48767780 6.79005780 19.52024670 14.50254460 6.79725480 19.30801110 8.43310960 6.72195315 17.34108060 6.41430320 5.65754070 17.20326150 7.31018200 8.59559730 8.21767260 10.41941600 2.58759135 9.06021780 10.23731300 5.13263415 5.57060400 11.25826020 2.08241025 3.78923850 11.95021400 3.92886765 18.25959660 11.66196580 5.14801140 19.02505890 9.99787940 7.12699065 19.41908250 14.26665080 5.14068090 20.93586270 15.34755820 7.04083185 11.63184990 9.54959720 5.85419490 10.14617880 9.21118660 8.37502515 13.85334210 11.11689440 5.23483995 17.93453910 7.38399280 6.96307440 18.24496050 7.69417100 9.85360830 18.37150740 5.13812600 5.06649270 5.89720440 10.00089840 5.58825240 6.48552690 11.58151980 5.05861470 7.46841120 10.87393340 2.14911630 7.62118800 7.47976880 4.97978115 8.73270270 7.55632760 3.59393085 6.98067870 7.61598960 3.31999275 3.09397410 9.28015160 2.47524510 3.41062650 8.80042100 4.16121480 4.54486110 8.33673800 2.87806050 5.00803620 11.72158800 1.44147075 2.93298480 11.69105260 4.30057140 11.10151170 11.23141940 3.89521770 10.55554470 11.98149180 6.16323030 13.99464480 8.47828940 5.99193765 13.29604290 9.10669920 3.75463440 10.08872670 7.47803140 6.48784665 12.21305370 7.77727060 7.67820150 9.19808190 9.53605500 8.19800100 10.61457540 9.83522020 9.02593875 14.61634170 11.37616900 4.61155500 13.96043550 11.57997180 6.13590525 19.48138110 12.79961700 8.57061180 20.64092460 12.41499500 7.28894400 18.66768750 12.47902500 4.78923240 16.74518550 11.44325600 8.66243655 16.10872170 10.80673480 7.12501740 16.25730510 12.56514960 7.36354425 18.04799820 16.51220680 7.02471135 18.14582880 15.61465220 8.55565665 17.11537800 15.01807640 7.24405545 19.62309930 15.01977220 4.56455325 20.93750310 16.04210040 7.71853455 19.63913070 8.32490700 5.26029825 20.47715940 8.01816580 7.53643620 16.08937290 5.78121000 6.15653190 17.09653320 7.27379840 4.46237760 16.05259200 8.27142960 8.69075400 16.69248330 5.90456100 8.75654940 18.42681870 8.66680560 10.10408805 19.06024860 7.11537760 10.08018150 19.10455860 5.36551020 4.40090175 18.64641390 4.37057500 5.66662875 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 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 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2380 Maximum index for augmentation-charges 1422 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448558E+04 (-0.4419801E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -19682.37553721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81228532 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00567394 eigenvalues EBANDS = -1103.24689201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.55844793 eV energy without entropy = 1448.56412187 energy(sigma->0) = 1448.56033924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224258E+04 (-0.1148317E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -19682.37553721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81228532 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04214495 eigenvalues EBANDS = -2327.55259309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.30056574 eV energy without entropy = 224.25842079 energy(sigma->0) = 224.28651742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5869052E+03 (-0.5835012E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -19682.37553721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81228532 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02877148 eigenvalues EBANDS = -2914.44443587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.60465051 eV energy without entropy = -362.63342199 energy(sigma->0) = -362.61424100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7080460E+02 (-0.7057130E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -19682.37553721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81228532 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03759395 eigenvalues EBANDS = -2985.25785511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.40924728 eV energy without entropy = -433.44684123 energy(sigma->0) = -433.42177860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1598420E+01 (-0.1595759E+01) number of electron 183.9999898 magnetization augmentation part 8.2854790 magnetization Broyden mixing: rms(total) = 0.42642E+01 rms(broyden)= 0.42617E+01 rms(prec ) = 0.44243E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -19682.37553721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.81228532 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03796855 eigenvalues EBANDS = -2986.85664982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.00766740 eV energy without entropy = -435.04563595 energy(sigma->0) = -435.02032358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4597293E+02 (-0.1483609E+02) number of electron 183.9999919 magnetization augmentation part 6.3902563 magnetization Broyden mixing: rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01 rms(prec ) = 0.21197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20111.33630555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.12354471 PAW double counting = 10131.47913914 -9985.99180290 entropy T*S EENTRO = 0.03763956 eigenvalues EBANDS = -2532.11297350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.03473936 eV energy without entropy = -389.07237892 energy(sigma->0) = -389.04728588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3480851E+01 (-0.1326450E+01) number of electron 183.9999921 magnetization augmentation part 6.0995084 magnetization Broyden mixing: rms(total) = 0.10407E+01 rms(broyden)= 0.10405E+01 rms(prec ) = 0.10659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 1.2887 1.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20254.11905412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.33313190 PAW double counting = 15035.27184506 -14890.50554171 entropy T*S EENTRO = 0.02546665 eigenvalues EBANDS = -2393.32575563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.55388868 eV energy without entropy = -385.57935532 energy(sigma->0) = -385.56237756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1479951E+01 (-0.2103010E+00) number of electron 183.9999921 magnetization augmentation part 6.1936221 magnetization Broyden mixing: rms(total) = 0.42701E+00 rms(broyden)= 0.42696E+00 rms(prec ) = 0.44587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 2.2778 1.0747 1.0747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20327.65925529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.33012862 PAW double counting = 17263.74589791 -17119.19220165 entropy T*S EENTRO = 0.03192339 eigenvalues EBANDS = -2322.09644959 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.07393743 eV energy without entropy = -384.10586082 energy(sigma->0) = -384.08457856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5739397E+00 (-0.6777437E-01) number of electron 183.9999920 magnetization augmentation part 6.1666897 magnetization Broyden mixing: rms(total) = 0.98462E-01 rms(broyden)= 0.98374E-01 rms(prec ) = 0.11862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3532 2.3026 1.1320 0.9892 0.9892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20411.18188273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.52282298 PAW double counting = 18950.43599152 -18806.18691142 entropy T*S EENTRO = 0.03621695 eigenvalues EBANDS = -2241.89225421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49999773 eV energy without entropy = -383.53621468 energy(sigma->0) = -383.51207005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5448897E-01 (-0.9798174E-02) number of electron 183.9999920 magnetization augmentation part 6.1572177 magnetization Broyden mixing: rms(total) = 0.74576E-01 rms(broyden)= 0.74519E-01 rms(prec ) = 0.91593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2711 2.2714 1.3202 1.0094 1.0094 0.7451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20431.20704187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.05058099 PAW double counting = 19018.32953216 -18874.04628854 entropy T*S EENTRO = 0.03867282 eigenvalues EBANDS = -2222.37698350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44550876 eV energy without entropy = -383.48418158 energy(sigma->0) = -383.45839970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2042649E-01 (-0.7842086E-02) number of electron 183.9999921 magnetization augmentation part 6.1522848 magnetization Broyden mixing: rms(total) = 0.75275E-01 rms(broyden)= 0.75147E-01 rms(prec ) = 0.91777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2373 2.0055 2.0055 1.1068 1.1068 0.7839 0.4152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20443.78687197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27533431 PAW double counting = 19020.13846600 -18875.80750229 entropy T*S EENTRO = 0.03846544 eigenvalues EBANDS = -2210.04899295 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42508228 eV energy without entropy = -383.46354771 energy(sigma->0) = -383.43790409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1932885E-01 (-0.1510666E-01) number of electron 183.9999920 magnetization augmentation part 6.1544509 magnetization Broyden mixing: rms(total) = 0.56644E-01 rms(broyden)= 0.56413E-01 rms(prec ) = 0.70321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2620 2.2869 2.2869 1.1582 1.1582 0.9823 0.6547 0.3070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20458.48693470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50238072 PAW double counting = 19003.77724082 -18859.39314844 entropy T*S EENTRO = 0.03958942 eigenvalues EBANDS = -2195.61090041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40575342 eV energy without entropy = -383.44534284 energy(sigma->0) = -383.41894989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1503214E-01 (-0.5102754E-02) number of electron 183.9999921 magnetization augmentation part 6.1534925 magnetization Broyden mixing: rms(total) = 0.40928E-01 rms(broyden)= 0.40822E-01 rms(prec ) = 0.50860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2330 2.5019 2.5019 1.0652 1.0652 0.9866 0.9866 0.3784 0.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20474.94009590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78975515 PAW double counting = 19006.87413638 -18862.45609163 entropy T*S EENTRO = 0.03826686 eigenvalues EBANDS = -2179.46271131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39072128 eV energy without entropy = -383.42898814 energy(sigma->0) = -383.40347690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2045876E-02 (-0.9576675E-03) number of electron 183.9999920 magnetization augmentation part 6.1492499 magnetization Broyden mixing: rms(total) = 0.28162E-01 rms(broyden)= 0.28044E-01 rms(prec ) = 0.37043E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2701 3.0463 2.5665 1.0887 1.0887 1.0601 1.0601 0.8246 0.3480 0.3480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20484.80952749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93573896 PAW double counting = 18992.41175973 -18847.98012965 entropy T*S EENTRO = 0.03818720 eigenvalues EBANDS = -2169.75072334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38867540 eV energy without entropy = -383.42686261 energy(sigma->0) = -383.40140447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2910389E-02 (-0.9774367E-03) number of electron 183.9999921 magnetization augmentation part 6.1475607 magnetization Broyden mixing: rms(total) = 0.19369E-01 rms(broyden)= 0.19293E-01 rms(prec ) = 0.25550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 3.3685 2.4944 1.2971 1.2971 1.0027 1.0027 0.8990 0.8990 0.3547 0.3547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20497.49004191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08756680 PAW double counting = 18971.35284876 -18826.90081239 entropy T*S EENTRO = 0.03708973 eigenvalues EBANDS = -2157.24425597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39158579 eV energy without entropy = -383.42867553 energy(sigma->0) = -383.40394904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1083130E-01 (-0.5623135E-03) number of electron 183.9999921 magnetization augmentation part 6.1472918 magnetization Broyden mixing: rms(total) = 0.11835E-01 rms(broyden)= 0.11783E-01 rms(prec ) = 0.16002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 4.0563 2.4716 1.9183 1.1321 1.1321 1.0006 1.0006 0.8256 0.8256 0.3690 0.3447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20506.66231757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16589618 PAW double counting = 18959.53807815 -18815.08384488 entropy T*S EENTRO = 0.03767200 eigenvalues EBANDS = -2148.16392014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40241709 eV energy without entropy = -383.44008909 energy(sigma->0) = -383.41497442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1061136E-01 (-0.2700064E-03) number of electron 183.9999921 magnetization augmentation part 6.1471980 magnetization Broyden mixing: rms(total) = 0.57788E-02 rms(broyden)= 0.57653E-02 rms(prec ) = 0.84277E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 5.0874 2.4696 2.4696 1.1413 1.1413 1.0758 1.0758 0.8546 0.8546 0.8171 0.3689 0.3447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20514.49357941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20648155 PAW double counting = 18945.11984000 -18800.66075891 entropy T*S EENTRO = 0.03743856 eigenvalues EBANDS = -2140.38846941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41302844 eV energy without entropy = -383.45046700 energy(sigma->0) = -383.42550796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9075145E-02 (-0.1195386E-03) number of electron 183.9999921 magnetization augmentation part 6.1476871 magnetization Broyden mixing: rms(total) = 0.54858E-02 rms(broyden)= 0.54787E-02 rms(prec ) = 0.67956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4869 5.4683 2.5035 2.5035 1.3078 1.3078 0.9718 0.9718 1.0099 0.8950 0.8950 0.7813 0.3443 0.3698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20518.85000206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22282297 PAW double counting = 18944.61715446 -18800.15695840 entropy T*S EENTRO = 0.03757010 eigenvalues EBANDS = -2136.05870983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42210359 eV energy without entropy = -383.45967369 energy(sigma->0) = -383.43462695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7760096E-02 (-0.4462466E-04) number of electron 183.9999921 magnetization augmentation part 6.1472853 magnetization Broyden mixing: rms(total) = 0.29411E-02 rms(broyden)= 0.29384E-02 rms(prec ) = 0.39551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6300 6.3519 3.2457 2.3999 2.2305 1.2452 1.2452 1.0124 1.0124 0.8742 0.8742 0.8072 0.8072 0.3443 0.3697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20520.27729463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21815531 PAW double counting = 18951.28862275 -18806.82818926 entropy T*S EENTRO = 0.03749945 eigenvalues EBANDS = -2134.63467649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42986369 eV energy without entropy = -383.46736314 energy(sigma->0) = -383.44236350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8390837E-02 (-0.6288026E-04) number of electron 183.9999921 magnetization augmentation part 6.1468396 magnetization Broyden mixing: rms(total) = 0.24667E-02 rms(broyden)= 0.24628E-02 rms(prec ) = 0.28733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6231 6.9797 3.3592 2.2866 2.2866 1.2118 1.2118 0.9975 0.9975 0.9414 0.9414 0.8441 0.7879 0.7879 0.3443 0.3697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20521.63288589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20678716 PAW double counting = 18960.50334381 -18816.04272781 entropy T*S EENTRO = 0.03744757 eigenvalues EBANDS = -2133.27623854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43825452 eV energy without entropy = -383.47570209 energy(sigma->0) = -383.45073704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1070143E-02 (-0.4112060E-05) number of electron 183.9999921 magnetization augmentation part 6.1468857 magnetization Broyden mixing: rms(total) = 0.18644E-02 rms(broyden)= 0.18640E-02 rms(prec ) = 0.22335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6337 7.1561 3.5244 2.2536 2.2536 1.3055 1.3055 1.1473 1.1473 1.0209 1.0209 0.8463 0.8463 0.7984 0.7984 0.3697 0.3443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20521.87955148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20482377 PAW double counting = 18958.88282340 -18814.42176588 entropy T*S EENTRO = 0.03745748 eigenvalues EBANDS = -2133.02913113 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43932467 eV energy without entropy = -383.47678214 energy(sigma->0) = -383.45181049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2282145E-02 (-0.1478351E-04) number of electron 183.9999921 magnetization augmentation part 6.1472119 magnetization Broyden mixing: rms(total) = 0.11613E-02 rms(broyden)= 0.11588E-02 rms(prec ) = 0.13960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6512 7.4765 3.9319 2.3482 2.3482 1.3894 1.3894 1.0698 1.0698 1.0581 1.0581 0.9027 0.9027 0.8225 0.8225 0.7663 0.3443 0.3697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20521.99365577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19880832 PAW double counting = 18957.48296876 -18813.02188558 entropy T*S EENTRO = 0.03750520 eigenvalues EBANDS = -2132.91136691 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44160681 eV energy without entropy = -383.47911201 energy(sigma->0) = -383.45410854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.9849122E-03 (-0.2721359E-05) number of electron 183.9999921 magnetization augmentation part 6.1471095 magnetization Broyden mixing: rms(total) = 0.11431E-02 rms(broyden)= 0.11420E-02 rms(prec ) = 0.13213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6971 7.8581 4.0934 2.5814 2.5814 1.7664 1.3892 1.1292 1.1292 1.0238 1.0238 0.8805 0.8805 0.8998 0.8998 0.8484 0.8484 0.3443 0.3697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20522.14065423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19906631 PAW double counting = 18958.81729635 -18814.35659585 entropy T*S EENTRO = 0.03751205 eigenvalues EBANDS = -2132.76523554 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44259172 eV energy without entropy = -383.48010377 energy(sigma->0) = -383.45509574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7975458E-03 (-0.4487252E-05) number of electron 183.9999921 magnetization augmentation part 6.1470255 magnetization Broyden mixing: rms(total) = 0.39408E-03 rms(broyden)= 0.39178E-03 rms(prec ) = 0.51553E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7410 8.0998 4.9462 2.6110 2.6110 2.0429 1.1365 1.1365 1.2870 1.2870 1.0737 1.0737 0.8609 0.8609 0.8826 0.8273 0.8142 0.8142 0.3443 0.3697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20522.21503883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19804291 PAW double counting = 18957.88466617 -18813.42373657 entropy T*S EENTRO = 0.03747841 eigenvalues EBANDS = -2132.69082054 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44338927 eV energy without entropy = -383.48086768 energy(sigma->0) = -383.45588207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3362151E-03 (-0.8725173E-06) number of electron 183.9999921 magnetization augmentation part 6.1469846 magnetization Broyden mixing: rms(total) = 0.25164E-03 rms(broyden)= 0.25124E-03 rms(prec ) = 0.34111E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7600 8.4441 5.1507 2.9134 2.5363 1.7635 1.1392 1.1392 1.5163 1.5163 0.3443 0.3697 1.0435 1.0435 1.1478 0.8546 0.8546 0.8148 0.8148 0.9128 0.8805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20522.24884612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19809971 PAW double counting = 18958.23046994 -18813.76980826 entropy T*S EENTRO = 0.03748402 eigenvalues EBANDS = -2132.65714395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44372548 eV energy without entropy = -383.48120951 energy(sigma->0) = -383.45622016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1853358E-03 (-0.6361637E-06) number of electron 183.9999921 magnetization augmentation part 6.1469914 magnetization Broyden mixing: rms(total) = 0.22789E-03 rms(broyden)= 0.22763E-03 rms(prec ) = 0.28387E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7732 8.4206 5.6413 3.0526 2.4782 1.9410 1.9410 1.1066 1.1066 1.2850 1.2850 0.3443 0.3697 1.0623 1.0623 1.0896 0.8567 0.8567 0.8327 0.8327 0.8357 0.8357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20522.28562538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19830652 PAW double counting = 18957.98615690 -18813.52534984 entropy T*S EENTRO = 0.03748845 eigenvalues EBANDS = -2132.62090664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44391082 eV energy without entropy = -383.48139927 energy(sigma->0) = -383.45640697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9873468E-04 (-0.3041294E-06) number of electron 183.9999921 magnetization augmentation part 6.1469814 magnetization Broyden mixing: rms(total) = 0.12320E-03 rms(broyden)= 0.12305E-03 rms(prec ) = 0.16278E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8108 8.6268 5.8181 3.3928 2.4428 2.4428 1.6963 1.6963 1.1278 1.1278 0.3443 0.3697 1.2336 1.2336 1.0446 1.0446 1.1127 0.8545 0.8545 0.8192 0.8192 0.8853 0.8493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20522.28877556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19822978 PAW double counting = 18957.98136696 -18813.52057288 entropy T*S EENTRO = 0.03748267 eigenvalues EBANDS = -2132.61775970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44400955 eV energy without entropy = -383.48149222 energy(sigma->0) = -383.45650378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6935056E-04 (-0.2720100E-06) number of electron 183.9999921 magnetization augmentation part 6.1469805 magnetization Broyden mixing: rms(total) = 0.13298E-03 rms(broyden)= 0.13291E-03 rms(prec ) = 0.14879E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8228 8.7139 6.1220 3.7522 2.5158 2.3323 1.9842 1.5952 1.1034 1.1034 1.3094 1.3094 1.2772 1.0712 1.0712 0.3443 0.3697 0.8590 0.8590 0.8373 0.8373 0.8918 0.8328 0.8328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20522.30269245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19822945 PAW double counting = 18957.91996320 -18813.45916220 entropy T*S EENTRO = 0.03748122 eigenvalues EBANDS = -2132.60391730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44407890 eV energy without entropy = -383.48156013 energy(sigma->0) = -383.45657265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2323510E-04 (-0.1212598E-06) number of electron 183.9999921 magnetization augmentation part 6.1469776 magnetization Broyden mixing: rms(total) = 0.10847E-03 rms(broyden)= 0.10841E-03 rms(prec ) = 0.11929E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8687 8.7261 6.5708 4.1355 2.7672 2.3574 2.1248 1.6826 1.6826 1.1160 1.1160 1.3731 1.3731 0.3443 0.3697 1.0635 1.0635 0.8570 0.8570 0.9787 0.9787 0.8216 0.8216 0.8341 0.8341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20522.30864801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19820248 PAW double counting = 18957.92092843 -18813.46012165 entropy T*S EENTRO = 0.03748163 eigenvalues EBANDS = -2132.59796419 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44410214 eV energy without entropy = -383.48158377 energy(sigma->0) = -383.45659602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1490879E-04 (-0.1062358E-06) number of electron 183.9999921 magnetization augmentation part 6.1469862 magnetization Broyden mixing: rms(total) = 0.78685E-04 rms(broyden)= 0.78565E-04 rms(prec ) = 0.84557E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8565 8.8057 6.6651 4.3664 2.7602 2.3824 2.0727 2.0727 1.1105 1.1105 1.4404 1.4404 1.3904 0.3443 0.3697 1.0730 1.0730 0.8568 0.8568 0.9993 0.9993 0.8308 0.8308 0.8645 0.8645 0.8325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20522.31165550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19811978 PAW double counting = 18957.88508212 -18813.42426078 entropy T*S EENTRO = 0.03748529 eigenvalues EBANDS = -2132.59490715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44411705 eV energy without entropy = -383.48160234 energy(sigma->0) = -383.45661215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4981986E-05 (-0.4025842E-07) number of electron 183.9999921 magnetization augmentation part 6.1469862 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14164.52431358 -Hartree energ DENC = -20522.31302839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19810419 PAW double counting = 18957.87077366 -18813.40994797 entropy T*S EENTRO = 0.03748472 eigenvalues EBANDS = -2132.59352742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44412203 eV energy without entropy = -383.48160675 energy(sigma->0) = -383.45661694 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5576 2 -57.3920 3 -57.9629 4 -57.6829 5 -57.5611 6 -58.0406 7 -93.0356 8 -93.5007 9 -92.9553 10 -92.6939 11 -92.6981 12 -93.2037 13 -93.5945 14 -93.1925 15 -92.7418 16 -92.9535 17 -79.3426 18 -79.6425 19 -80.4133 20 -80.2288 21 -79.5293 22 -79.9134 23 -80.4990 24 -80.3047 25 -71.8706 26 -72.1341 27 -72.1404 28 -71.9580 29 -72.6397 30 -72.1767 31 -41.6814 32 -41.5909 33 -43.3971 34 -41.1947 35 -41.1511 36 -41.2464 37 -41.7569 38 -41.7943 39 -41.7252 40 -44.7352 41 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----------------------------------------------------------------------------------- 6.24902 10.56246 4.70510 -0.086409 0.000559 0.005726 7.78558 7.94411 3.99696 -0.041863 -0.029418 -0.031758 3.88597 9.14499 3.22897 -0.032230 0.008236 -0.016085 19.61251 12.77502 7.47528 0.020727 -0.086925 0.014798 16.73035 11.59697 7.57197 0.073266 -0.131884 0.047164 18.07859 15.50227 7.46189 0.035135 -0.002855 -0.002949 7.85231 9.80585 4.07828 0.205914 0.049802 0.122208 4.84307 10.73237 3.49730 0.037092 -0.006910 0.007853 10.59520 10.81639 5.23338 0.178577 -0.032054 -0.022363 13.24420 9.49930 5.19404 -0.023000 0.028292 0.054392 11.02763 8.45834 7.09552 -0.009037 0.154979 -0.037303 18.42212 11.48768 6.79006 -0.152908 0.241733 -0.140963 19.52025 14.50254 6.79725 -0.041114 0.024030 -0.037242 19.30801 8.43311 6.72195 -0.191900 -0.217563 -0.414209 17.34108 6.41430 5.65754 0.071067 -0.459429 -0.528223 17.20326 7.31018 8.59560 -0.924912 -0.435198 -1.449757 8.21767 10.41942 2.58759 0.003772 0.033728 0.002631 9.06022 10.23731 5.13263 -0.323554 -0.106784 -0.119581 5.57060 11.25826 2.08241 -0.023929 0.008948 0.007151 3.78924 11.95021 3.92887 -0.016927 0.009698 -0.010952 18.25960 11.66197 5.14801 0.088905 0.025549 0.060961 19.02506 9.99788 7.12699 0.039494 -0.114319 0.113404 19.41908 14.26665 5.14068 -0.036324 -0.001153 0.031478 20.93586 15.34756 7.04083 0.022414 0.067656 0.052136 11.63185 9.54960 5.85419 -0.000146 -0.023512 -0.020508 10.14618 9.21119 8.37503 -0.035541 -0.051343 -0.059849 13.85334 11.11689 5.23484 0.068405 -0.007067 0.035147 17.93454 7.38399 6.96307 0.176127 0.468005 1.019488 18.24496 7.69417 9.85361 1.142930 0.279039 0.985719 18.37151 5.13813 5.06649 -0.331618 0.424916 0.024245 5.89720 10.00090 5.58825 0.013474 0.001994 -0.009854 6.48553 11.58152 5.05861 0.017998 0.009359 -0.002650 7.46841 10.87393 2.14912 -0.005081 -0.019784 -0.016107 7.62119 7.47977 4.97978 0.002585 0.009547 0.026035 8.73270 7.55633 3.59393 0.018906 -0.015871 -0.000796 6.98068 7.61599 3.31999 0.016142 -0.012700 0.017016 3.09397 9.28015 2.47525 0.010764 -0.005948 0.013447 3.41063 8.80042 4.16121 0.000364 -0.000924 -0.005102 4.54486 8.33674 2.87806 0.009874 0.006787 -0.000466 5.00804 11.72159 1.44147 0.011954 -0.000017 -0.001178 2.93298 11.69105 4.30057 -0.024664 0.005062 0.007774 11.10151 11.23142 3.89522 -0.024965 0.001748 0.005238 10.55554 11.98149 6.16323 -0.006652 0.015621 0.013447 13.99464 8.47829 5.99194 0.009712 -0.010619 0.003133 13.29604 9.10670 3.75463 -0.020095 -0.008711 -0.027338 10.08873 7.47803 6.48785 -0.044557 -0.058829 -0.013998 12.21305 7.77727 7.67820 0.045635 -0.027865 0.027745 9.19808 9.53605 8.19800 -0.007517 -0.011270 -0.005208 10.61458 9.83522 9.02594 0.050811 0.033712 0.040293 14.61634 11.37617 4.61156 -0.001523 0.014999 -0.011649 13.96044 11.57997 6.13591 0.023696 0.005433 -0.020403 19.48138 12.79962 8.57061 0.045733 0.034663 0.018217 20.64092 12.41500 7.28894 -0.030656 0.002970 0.008731 18.66769 12.47902 4.78923 -0.031249 -0.043773 0.053354 16.74519 11.44326 8.66244 0.016614 0.007647 -0.045093 16.10872 10.80673 7.12502 -0.093103 0.011642 0.035513 16.25731 12.56515 7.36354 -0.051354 0.078165 -0.007739 18.04800 16.51221 7.02471 0.010316 -0.002668 -0.016343 18.14583 15.61465 8.55566 0.006956 -0.000845 0.008390 17.11538 15.01808 7.24406 0.001452 -0.024055 -0.020341 19.62310 15.01977 4.56455 0.008670 0.018518 -0.005952 20.93750 16.04210 7.71853 -0.002757 -0.041562 -0.045217 19.63913 8.32491 5.26030 0.037289 0.027409 0.123592 20.47716 8.01817 7.53644 0.071148 -0.047661 0.093740 16.08937 5.78121 6.15653 -0.039762 -0.012410 0.014165 17.09653 7.27380 4.46238 -0.004651 -0.016821 0.023912 16.05259 8.27143 8.69075 0.163504 -0.062941 -0.004980 16.69248 5.90456 8.75655 0.121188 0.173578 0.021442 18.42682 8.66681 10.10409 -0.066491 -0.146932 -0.013537 19.06025 7.11538 10.08018 -0.277879 0.163833 -0.065789 19.10456 5.36551 4.40090 0.053268 -0.007914 -0.025914 18.64641 4.37057 5.66663 0.072489 -0.161324 0.117710 ----------------------------------------------------------------------------------- total drift: 0.007427 -0.058692 0.004776 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4441220307 eV energy without entropy= -383.4816067541 energy(sigma->0) = -383.45661694 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.493 0.013 2.178 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.192 4 0.672 1.494 0.013 2.178 5 0.672 1.507 0.017 2.197 6 0.671 1.503 0.017 2.192 7 0.667 0.959 0.332 1.958 8 0.673 0.959 0.318 1.949 9 0.677 0.963 0.269 1.910 10 0.679 0.984 0.238 1.902 11 0.679 0.982 0.235 1.896 12 0.666 0.962 0.336 1.964 13 0.672 0.959 0.318 1.948 14 0.673 0.964 0.274 1.910 15 0.678 0.983 0.239 1.900 16 0.680 0.984 0.240 1.904 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.212 19 1.242 2.952 0.010 4.204 20 1.245 2.944 0.010 4.200 21 1.244 2.946 0.010 4.200 22 1.234 2.981 0.005 4.220 23 1.242 2.952 0.010 4.204 24 1.245 2.943 0.010 4.199 25 0.973 2.194 0.006 3.173 26 0.964 2.234 0.014 3.212 27 0.966 2.231 0.014 3.211 28 0.974 2.190 0.006 3.170 29 0.963 2.249 0.014 3.226 30 0.964 2.231 0.014 3.209 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.162 0.004 0.000 0.166 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.153 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.151 68 0.150 0.001 0.000 0.151 69 0.159 0.004 0.000 0.164 70 0.159 0.004 0.000 0.163 71 0.161 0.004 0.000 0.166 72 0.163 0.004 0.000 0.167 -------------------------------------------------- tot 33.10 55.78 3.04 91.92 total amount of memory used by VASP MPI-rank0 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 680.853 User time (sec): 613.649 System time (sec): 67.204 Elapsed time (sec): 683.835 Maximum memory used (kb): 1292868. Average memory used (kb): N/A Minor page faults: 370908 Major page faults: 0 Voluntary context switches: 12570