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 07:00:02 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 0.238 0.523 0.364- 31 1.10 32 1.11 8 1.81 7 1.82 2 0.292 0.392 0.319- 36 1.09 34 1.09 35 1.10 7 1.87 3 0.162 0.451 0.267- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.689 0.662 0.448- 53 1.22 12 1.40 5 0.650 0.615 0.680- 6 0.573 0.776 0.445- 59 1.11 60 1.12 58 1.14 13 2.08 7 0.289 0.485 0.322- 17 1.66 18 1.70 1 1.82 2 1.87 8 0.193 0.531 0.285- 20 1.64 19 1.68 1 1.81 3 1.87 9 0.372 0.532 0.391- 42 1.44 43 1.64 18 1.65 25 1.90 10 0.401 0.414 0.252- 11 0.390 0.409 0.533- 46 1.58 47 1.62 26 1.67 25 1.84 12 0.662 0.606 0.463- 52 1.24 4 1.40 13 0.633 0.740 0.395- 23 1.70 24 1.71 6 2.08 14 0.617 0.421 0.397- 64 1.49 63 1.58 28 1.78 22 1.79 15 0.548 0.324 0.328- 65 1.52 66 1.53 30 1.72 28 1.74 16 0.547 0.367 0.532- 68 1.54 67 1.57 29 1.59 28 1.88 17 0.305 0.512 0.222- 33 1.00 7 1.66 18 0.319 0.520 0.407- 9 1.65 7 1.70 19 0.218 0.562 0.194- 40 0.99 8 1.68 20 0.157 0.589 0.316- 41 0.99 8 1.64 21 0.556 0.603 0.389- 22 0.631 0.507 0.418- 14 1.79 23 0.617 0.720 0.289- 61 1.02 13 1.70 24 0.672 0.801 0.401- 62 1.08 13 1.71 25 0.388 0.443 0.419- 11 1.84 9 1.90 26 0.368 0.451 0.619- 48 1.04 49 1.05 11 1.67 27 0.290 0.605 0.069- 28 0.566 0.376 0.413- 15 1.74 14 1.78 16 1.88 29 0.584 0.387 0.603- 69 1.01 70 1.10 16 1.59 30 0.580 0.261 0.283- 71 1.00 72 1.01 15 1.72 31 0.229 0.494 0.424- 1 1.10 32 0.249 0.573 0.388- 1 1.11 33 0.281 0.539 0.193- 17 1.00 34 0.287 0.368 0.384- 2 1.09 35 0.324 0.372 0.293- 2 1.10 36 0.266 0.375 0.274- 2 1.09 37 0.135 0.458 0.217- 3 1.10 38 0.146 0.435 0.330- 3 1.10 39 0.184 0.410 0.244- 3 1.10 40 0.198 0.581 0.148- 19 0.99 41 0.129 0.575 0.343- 20 0.99 42 0.383 0.549 0.300- 9 1.44 43 0.388 0.591 0.461- 9 1.64 44 0.490 0.500 0.380- 45 0.450 0.336 0.211- 46 0.360 0.347 0.502- 11 1.58 47 0.438 0.382 0.563- 11 1.62 48 0.337 0.473 0.605- 26 1.04 49 0.384 0.487 0.658- 26 1.05 50 0.408 0.551 0.262- 51 0.170 0.633 0.106- 52 0.641 0.650 0.505- 12 1.24 53 0.728 0.673 0.459- 4 1.22 54 0.571 0.618 0.284- 55 0.637 0.668 0.778- 56 0.762 0.452 0.718- 57 0.566 0.561 0.536- 58 0.571 0.828 0.414- 6 1.14 59 0.573 0.785 0.518- 6 1.11 60 0.539 0.756 0.430- 6 1.12 61 0.620 0.757 0.242- 23 1.02 62 0.668 0.822 0.468- 24 1.08 63 0.623 0.417 0.293- 14 1.58 64 0.655 0.399 0.452- 14 1.49 65 0.505 0.292 0.358- 15 1.52 66 0.538 0.369 0.249- 15 1.53 67 0.514 0.421 0.569- 16 1.57 68 0.524 0.298 0.533- 16 1.54 69 0.583 0.435 0.626- 29 1.01 70 0.612 0.360 0.631- 29 1.10 71 0.605 0.273 0.240- 30 1.00 72 0.589 0.222 0.322- 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) 0.237765680 0.523060500 0.364057910 0.292275970 0.391663860 0.319218800 0.162026320 0.451001690 0.266932650 0.688774910 0.661915490 0.447812880 0.650243970 0.615238950 0.680493850 0.572680860 0.775675420 0.444720130 0.288860870 0.484966470 0.322006220 0.192912390 0.531014370 0.284542140 0.372345820 0.532280450 0.390533190 0.400808110 0.413928510 0.252262170 0.389631140 0.408634690 0.532811520 0.662037980 0.606051100 0.463367430 0.632633550 0.739905870 0.394531460 0.616845880 0.421396320 0.397247510 0.548122380 0.324065340 0.327844750 0.546814370 0.366959220 0.531610490 0.304677080 0.511722550 0.222240460 0.318661780 0.519698680 0.406544470 0.218083300 0.562187640 0.193879410 0.157436540 0.589167270 0.315673120 0.556483450 0.603011340 0.388790800 0.631465390 0.506665050 0.418438620 0.617495670 0.720135990 0.288684480 0.671994500 0.801459380 0.401167810 0.387717850 0.442719450 0.418894780 0.367974250 0.450925640 0.618790450 0.290247060 0.605008920 0.069208830 0.566449070 0.375868030 0.413336620 0.583545150 0.386779880 0.603354970 0.580489620 0.261391650 0.283081320 0.228694340 0.493842980 0.423569140 0.249206040 0.572894500 0.388119790 0.280955780 0.538913500 0.193016910 0.286783010 0.367748420 0.383937310 0.323860610 0.371755960 0.293146750 0.265675130 0.375427680 0.274375100 0.135438860 0.458124240 0.217272940 0.146316050 0.434855930 0.329976800 0.183773660 0.410007060 0.244447800 0.197845160 0.581476040 0.148431300 0.128971790 0.575131810 0.342532800 0.383026520 0.548879300 0.299811290 0.387891420 0.590857710 0.460825160 0.490005280 0.499865860 0.380037120 0.450272190 0.335680390 0.210814660 0.359966300 0.347211630 0.502363440 0.438222380 0.381537960 0.562661440 0.337320410 0.473017160 0.605326000 0.384232600 0.486988280 0.658022180 0.407906780 0.550568840 0.262402740 0.170187330 0.633314830 0.105527340 0.641360120 0.649594030 0.504607550 0.728217360 0.673252850 0.458855070 0.570848460 0.617821830 0.283513780 0.636694330 0.668063330 0.777911410 0.762017860 0.452052200 0.717911750 0.566409840 0.560670510 0.535809220 0.570565440 0.827936860 0.414288320 0.573104500 0.785494020 0.517845660 0.538619100 0.755845220 0.429509190 0.620015620 0.757300460 0.242429680 0.667971320 0.821552860 0.467721830 0.622764250 0.417336910 0.292643270 0.655386790 0.398736120 0.451896370 0.504907140 0.291845290 0.357772520 0.537661020 0.369194020 0.248560720 0.513563560 0.420549180 0.568805920 0.524193520 0.298024450 0.532638930 0.583179850 0.434670130 0.625732130 0.612357590 0.359531910 0.630774440 0.604669020 0.273255560 0.239915850 0.589118620 0.221976020 0.321967010 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) 0.23776568 0.52306050 0.36405791 0.29227597 0.39166386 0.31921880 0.16202632 0.45100169 0.26693265 0.68877491 0.66191549 0.44781288 0.65024397 0.61523895 0.68049385 0.57268086 0.77567542 0.44472013 0.28886087 0.48496647 0.32200622 0.19291239 0.53101437 0.28454214 0.37234582 0.53228045 0.39053319 0.40080811 0.41392851 0.25226217 0.38963114 0.40863469 0.53281152 0.66203798 0.60605110 0.46336743 0.63263355 0.73990587 0.39453146 0.61684588 0.42139632 0.39724751 0.54812238 0.32406534 0.32784475 0.54681437 0.36695922 0.53161049 0.30467708 0.51172255 0.22224046 0.31866178 0.51969868 0.40654447 0.21808330 0.56218764 0.19387941 0.15743654 0.58916727 0.31567312 0.55648345 0.60301134 0.38879080 0.63146539 0.50666505 0.41843862 0.61749567 0.72013599 0.28868448 0.67199450 0.80145938 0.40116781 0.38771785 0.44271945 0.41889478 0.36797425 0.45092564 0.61879045 0.29024706 0.60500892 0.06920883 0.56644907 0.37586803 0.41333662 0.58354515 0.38677988 0.60335497 0.58048962 0.26139165 0.28308132 0.22869434 0.49384298 0.42356914 0.24920604 0.57289450 0.38811979 0.28095578 0.53891350 0.19301691 0.28678301 0.36774842 0.38393731 0.32386061 0.37175596 0.29314675 0.26567513 0.37542768 0.27437510 0.13543886 0.45812424 0.21727294 0.14631605 0.43485593 0.32997680 0.18377366 0.41000706 0.24444780 0.19784516 0.58147604 0.14843130 0.12897179 0.57513181 0.34253280 0.38302652 0.54887930 0.29981129 0.38789142 0.59085771 0.46082516 0.49000528 0.49986586 0.38003712 0.45027219 0.33568039 0.21081466 0.35996630 0.34721163 0.50236344 0.43822238 0.38153796 0.56266144 0.33732041 0.47301716 0.60532600 0.38423260 0.48698828 0.65802218 0.40790678 0.55056884 0.26240274 0.17018733 0.63331483 0.10552734 0.64136012 0.64959403 0.50460755 0.72821736 0.67325285 0.45885507 0.57084846 0.61782183 0.28351378 0.63669433 0.66806333 0.77791141 0.76201786 0.45205220 0.71791175 0.56640984 0.56067051 0.53580922 0.57056544 0.82793686 0.41428832 0.57310450 0.78549402 0.51784566 0.53861910 0.75584522 0.42950919 0.62001562 0.75730046 0.24242968 0.66797132 0.82155286 0.46772183 0.62276425 0.41733691 0.29264327 0.65538679 0.39873612 0.45189637 0.50490714 0.29184529 0.35777252 0.53766102 0.36919402 0.24856072 0.51356356 0.42054918 0.56880592 0.52419352 0.29802445 0.53263893 0.58317985 0.43467013 0.62573213 0.61235759 0.35953191 0.63077444 0.60466902 0.27325556 0.23991585 0.58911862 0.22197602 0.32196701 position of ions in cartesian coordinates (Angst): 7.13297040 10.46121000 5.46086865 8.76827910 7.83327720 4.78828200 4.86078960 9.02003380 4.00398975 20.66324730 13.23830980 6.71719320 19.50731910 12.30477900 10.20740775 17.18042580 15.51350840 6.67080195 8.66582610 9.69932940 4.83009330 5.78737170 10.62028740 4.26813210 11.17037460 10.64560900 5.85799785 12.02424330 8.27857020 3.78393255 11.68893420 8.17269380 7.99217280 19.86113940 12.12102200 6.95051145 18.97900650 14.79811740 5.91797190 18.50537640 8.42792640 5.95871265 16.44367140 6.48130680 4.91767125 16.40443110 7.33918440 7.97415735 9.14031240 10.23445100 3.33360690 9.55985340 10.39397360 6.09816705 6.54249900 11.24375280 2.90819115 4.72309620 11.78334540 4.73509680 16.69450350 12.06022680 5.83186200 18.94396170 10.13330100 6.27657930 18.52487010 14.40271980 4.33026720 20.15983500 16.02918760 6.01751715 11.63153550 8.85438900 6.28342170 11.03922750 9.01851280 9.28185675 8.70741180 12.10017840 1.03813245 16.99347210 7.51736060 6.20004930 17.50635450 7.73559760 9.05032455 17.41468860 5.22783300 4.24621980 6.86083020 9.87685960 6.35353710 7.47618120 11.45789000 5.82179685 8.42867340 10.77827000 2.89525365 8.60349030 7.35496840 5.75905965 9.71581830 7.43511920 4.39720125 7.97025390 7.50855360 4.11562650 4.06316580 9.16248480 3.25909410 4.38948150 8.69711860 4.94965200 5.51320980 8.20014120 3.66671700 5.93535480 11.62952080 2.22646950 3.86915370 11.50263620 5.13799200 11.49079560 10.97758600 4.49716935 11.63674260 11.81715420 6.91237740 14.70015840 9.99731720 5.70055680 13.50816570 6.71360780 3.16221990 10.79898900 6.94423260 7.53545160 13.14667140 7.63075920 8.43992160 10.11961230 9.46034320 9.07989000 11.52697800 9.73976560 9.87033270 12.23720340 11.01137680 3.93604110 5.10561990 12.66629660 1.58291010 19.24080360 12.99188060 7.56911325 21.84652080 13.46505700 6.88282605 17.12545380 12.35643660 4.25270670 19.10082990 13.36126660 11.66867115 22.86053580 9.04104400 10.76867625 16.99229520 11.21341020 8.03713830 17.11696320 16.55873720 6.21432480 17.19313500 15.70988040 7.76768490 16.15857300 15.11690440 6.44263785 18.60046860 15.14600920 3.63644520 20.03913960 16.43105720 7.01582745 18.68292750 8.34673820 4.38964905 19.66160370 7.97472240 6.77844555 15.14721420 5.83690580 5.36658780 16.12983060 7.38388040 3.72841080 15.40690680 8.41098360 8.53208880 15.72580560 5.96048900 7.98958395 17.49539550 8.69340260 9.38598195 18.37072770 7.19063820 9.46161660 18.14007060 5.46511120 3.59873775 17.67355860 4.43952040 4.82950515 -------------------------------------------------------------------------------------------------------- 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 562996. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7964. 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 2376 Maximum index for augmentation-charges 1426 (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 : 312 total energy-change (2. order) : 0.1466417E+04 (-0.4205895E+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 = 13269.80326772 -Hartree energ DENC = -18940.86253150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 410.74336304 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04220245 eigenvalues EBANDS = -919.07473944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1466.41710955 eV energy without entropy = 1466.45931200 energy(sigma->0) = 1466.43117703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1189478E+04 (-0.1121920E+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 = 13269.80326772 -Hartree energ DENC = -18940.86253150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 410.74336304 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03379487 eigenvalues EBANDS = -2108.62879773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 276.93904858 eV energy without entropy = 276.90525371 energy(sigma->0) = 276.92778362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5762663E+03 (-0.5646356E+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 = 13269.80326772 -Hartree energ DENC = -18940.86253150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 410.74336304 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00070855 eigenvalues EBANDS = -2684.86055822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -299.32721534 eV energy without entropy = -299.32650678 energy(sigma->0) = -299.32697915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7079744E+02 (-0.6866645E+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 = 13269.80326772 -Hartree energ DENC = -18940.86253150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 410.74336304 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04032732 eigenvalues EBANDS = -2755.69903248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.12465372 eV energy without entropy = -370.16498104 energy(sigma->0) = -370.13809616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2093074E+01 (-0.2079679E+01) number of electron 183.9999916 magnetization augmentation part 7.8236905 magnetization Broyden mixing: rms(total) = 0.44406E+01 rms(broyden)= 0.44380E+01 rms(prec ) = 0.47106E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -18940.86253150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 410.74336304 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05457618 eigenvalues EBANDS = -2757.80635573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.21772811 eV energy without entropy = -372.27230429 energy(sigma->0) = -372.23592017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4823529E+01 (-0.6254971E+02) number of electron 183.9999890 magnetization augmentation part 4.6306536 magnetization Broyden mixing: rms(total) = 0.43809E+01 rms(broyden)= 0.43776E+01 rms(prec ) = 0.47497E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5125 0.5125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19374.89854401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 435.62616181 PAW double counting = 9377.44867697 -9231.47717240 entropy T*S EENTRO = 0.01795436 eigenvalues EBANDS = -2348.80330728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.04125724 eV energy without entropy = -377.05921159 energy(sigma->0) = -377.04724202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 339 total energy-change (2. order) : 0.3557611E+02 (-0.2432996E+02) number of electron 183.9999942 magnetization augmentation part 5.2670993 magnetization Broyden mixing: rms(total) = 0.28505E+01 rms(broyden)= 0.28479E+01 rms(prec ) = 0.31046E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5128 0.5128 0.5128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19351.93990048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 434.95949378 PAW double counting = 10828.23490348 -10681.83793512 entropy T*S EENTRO = 0.05370659 eigenvalues EBANDS = -2335.98038463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -341.46514307 eV energy without entropy = -341.51884966 energy(sigma->0) = -341.48304526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9425522E+01 (-0.2201800E+01) number of electron 183.9999946 magnetization augmentation part 5.6549943 magnetization Broyden mixing: rms(total) = 0.23196E+01 rms(broyden)= 0.23169E+01 rms(prec ) = 0.25120E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5957 1.0603 0.3633 0.3633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19375.29279363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 436.15710936 PAW double counting = 11771.55285513 -11625.24504279 entropy T*S EENTRO = -0.06139444 eigenvalues EBANDS = -2304.19532815 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -332.03962120 eV energy without entropy = -331.97822676 energy(sigma->0) = -332.01915639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4896497E+01 (-0.4101928E+01) number of electron 183.9999939 magnetization augmentation part 5.2365713 magnetization Broyden mixing: rms(total) = 0.22932E+01 rms(broyden)= 0.22911E+01 rms(prec ) = 0.25769E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5895 1.2000 0.5232 0.3174 0.3174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19428.38860653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 439.15950584 PAW double counting = 13357.36445871 -13211.26540188 entropy T*S EENTRO = -0.03521698 eigenvalues EBANDS = -2249.02283673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -327.14312426 eV energy without entropy = -327.10790727 energy(sigma->0) = -327.13138526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2499734E+01 (-0.7153877E+01) number of electron 183.9999898 magnetization augmentation part 5.0055507 magnetization Broyden mixing: rms(total) = 0.27828E+01 rms(broyden)= 0.27778E+01 rms(prec ) = 0.30864E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6006 1.4110 0.7511 0.3468 0.3468 0.1472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19464.36408871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 440.68939713 PAW double counting = 14120.40050953 -13974.44151534 entropy T*S EENTRO = 0.08369366 eigenvalues EBANDS = -2217.05582756 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -329.64285798 eV energy without entropy = -329.72655163 energy(sigma->0) = -329.67075586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4616129E+01 (-0.3554669E+01) number of electron 183.9999940 magnetization augmentation part 5.6447640 magnetization Broyden mixing: rms(total) = 0.17769E+01 rms(broyden)= 0.17728E+01 rms(prec ) = 0.19772E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6935 1.9279 0.9037 0.5390 0.3131 0.3131 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19465.48467319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 441.40148177 PAW double counting = 14742.12772531 -14596.02468273 entropy T*S EENTRO = -0.07918020 eigenvalues EBANDS = -2212.01237318 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -325.02672891 eV energy without entropy = -324.94754871 energy(sigma->0) = -325.00033551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1797041E+01 (-0.1829231E+01) number of electron 183.9999928 magnetization augmentation part 5.1013372 magnetization Broyden mixing: rms(total) = 0.20147E+01 rms(broyden)= 0.20124E+01 rms(prec ) = 0.22563E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6555 2.0840 0.9490 0.5617 0.3267 0.3267 0.1701 0.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19512.47762100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.58512485 PAW double counting = 15780.06297934 -15634.06794247 entropy T*S EENTRO = 0.06489645 eigenvalues EBANDS = -2169.03618041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -326.82376992 eV energy without entropy = -326.88866638 energy(sigma->0) = -326.84540208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3665421E+01 (-0.5565985E+00) number of electron 183.9999928 magnetization augmentation part 5.0493171 magnetization Broyden mixing: rms(total) = 0.18478E+01 rms(broyden)= 0.18475E+01 rms(prec ) = 0.20838E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5903 2.0823 0.9600 0.5427 0.3268 0.3268 0.1568 0.1635 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19526.59398829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.07449204 PAW double counting = 16015.01073670 -15869.04559451 entropy T*S EENTRO = 0.01336995 eigenvalues EBANDS = -2151.66233854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -323.15834933 eV energy without entropy = -323.17171928 energy(sigma->0) = -323.16280598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.1583295E+01 (-0.2199730E+00) number of electron 183.9999917 magnetization augmentation part 5.0261896 magnetization Broyden mixing: rms(total) = 0.10075E+01 rms(broyden)= 0.10048E+01 rms(prec ) = 0.11050E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5530 2.0911 0.9733 0.5574 0.3195 0.3195 0.1885 0.1885 0.1839 0.1557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19527.82004501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.07544168 PAW double counting = 16013.79506403 -15867.81525520 entropy T*S EENTRO = -0.20824318 eigenvalues EBANDS = -2148.64699004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.57505440 eV energy without entropy = -321.36681122 energy(sigma->0) = -321.50564000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.5270832E+00 (-0.3972347E+00) number of electron 183.9999923 magnetization augmentation part 5.0705326 magnetization Broyden mixing: rms(total) = 0.18187E+01 rms(broyden)= 0.18176E+01 rms(prec ) = 0.20547E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5481 2.0823 0.9578 0.5574 0.3874 0.3874 0.3213 0.3213 0.1721 0.1721 0.1224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19526.92470348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.07541487 PAW double counting = 16029.93925961 -15883.93198011 entropy T*S EENTRO = 0.08349732 eigenvalues EBANDS = -2150.38859917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -322.10213765 eV energy without entropy = -322.18563496 energy(sigma->0) = -322.12997009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1238795E+01 (-0.1076260E+00) number of electron 183.9999919 magnetization augmentation part 5.1040321 magnetization Broyden mixing: rms(total) = 0.84851E+00 rms(broyden)= 0.84756E+00 rms(prec ) = 0.94455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5883 2.1531 0.9727 0.6046 0.6046 0.6209 0.3541 0.3541 0.3213 0.1791 0.1791 0.1277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19527.96760912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.06167446 PAW double counting = 16024.34844011 -15878.31571934 entropy T*S EENTRO = -0.18505081 eigenvalues EBANDS = -2147.85005114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.86334251 eV energy without entropy = -320.67829170 energy(sigma->0) = -320.80165891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1086889E+01 (-0.6330724E+00) number of electron 183.9999936 magnetization augmentation part 5.1354058 magnetization Broyden mixing: rms(total) = 0.17900E+01 rms(broyden)= 0.17891E+01 rms(prec ) = 0.20292E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5539 2.1461 0.9263 0.7511 0.5890 0.5890 0.3618 0.3618 0.3079 0.1827 0.1827 0.1332 0.1157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19530.94701360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.29303712 PAW double counting = 16112.21240060 -15966.13298237 entropy T*S EENTRO = 0.04804978 eigenvalues EBANDS = -2146.46869669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.95023185 eV energy without entropy = -321.99828164 energy(sigma->0) = -321.96624845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.8180283E+00 (-0.3671374E+00) number of electron 183.9999940 magnetization augmentation part 5.2278987 magnetization Broyden mixing: rms(total) = 0.15797E+01 rms(broyden)= 0.15791E+01 rms(prec ) = 0.18088E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5246 2.1462 1.0671 0.5425 0.5425 0.5059 0.5059 0.2950 0.2950 0.2748 0.1738 0.1738 0.1689 0.1279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19534.96644187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.28731826 PAW double counting = 16106.16036901 -15960.05001580 entropy T*S EENTRO = -0.02042827 eigenvalues EBANDS = -2141.58797820 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.13220355 eV energy without entropy = -321.11177528 energy(sigma->0) = -321.12539413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1029412E+00 (-0.6181404E+00) number of electron 183.9999935 magnetization augmentation part 5.5332985 magnetization Broyden mixing: rms(total) = 0.13556E+01 rms(broyden)= 0.13524E+01 rms(prec ) = 0.15487E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5344 2.2138 1.0322 0.8020 0.5576 0.5576 0.4881 0.3344 0.3344 0.2974 0.2974 0.1733 0.1733 0.1261 0.0939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19535.35448344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.26509463 PAW double counting = 16095.24908036 -15949.12797291 entropy T*S EENTRO = -0.02525815 eigenvalues EBANDS = -2141.08069616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.02926235 eV energy without entropy = -321.00400420 energy(sigma->0) = -321.02084297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5813086E+00 (-0.1114581E+01) number of electron 183.9999922 magnetization augmentation part 5.0694263 magnetization Broyden mixing: rms(total) = 0.17664E+01 rms(broyden)= 0.17649E+01 rms(prec ) = 0.19940E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5211 2.1731 1.2204 0.8534 0.4801 0.4801 0.5060 0.3453 0.3133 0.3133 0.2821 0.2821 0.1755 0.1755 0.1242 0.0922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19544.15524112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.45980730 PAW double counting = 16153.13253043 -16007.03783057 entropy T*S EENTRO = 0.13728416 eigenvalues EBANDS = -2133.19209447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.61057094 eV energy without entropy = -321.74785510 energy(sigma->0) = -321.65633233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.9677774E+00 (-0.4950888E+00) number of electron 183.9999936 magnetization augmentation part 5.4570324 magnetization Broyden mixing: rms(total) = 0.82095E+00 rms(broyden)= 0.81876E+00 rms(prec ) = 0.92110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5357 2.1428 1.3924 0.8249 0.8249 0.4962 0.4962 0.3453 0.3453 0.2946 0.2946 0.3064 0.2412 0.1760 0.1760 0.1249 0.0901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19546.01777368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.39943386 PAW double counting = 16113.70690050 -15967.56277261 entropy T*S EENTRO = -0.16485250 eigenvalues EBANDS = -2130.04870241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.64279353 eV energy without entropy = -320.47794102 energy(sigma->0) = -320.58784269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1901136E+00 (-0.6557922E-01) number of electron 183.9999929 magnetization augmentation part 5.4361882 magnetization Broyden mixing: rms(total) = 0.12413E+01 rms(broyden)= 0.12406E+01 rms(prec ) = 0.14213E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5569 2.1744 1.5380 0.7777 0.7777 0.8016 0.4940 0.4940 0.3912 0.3082 0.3082 0.2975 0.2975 0.2400 0.1755 0.1755 0.1248 0.0908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19549.76487949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.41243324 PAW double counting = 16101.30806613 -15955.15205537 entropy T*S EENTRO = -0.12775426 eigenvalues EBANDS = -2126.55369072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.83290717 eV energy without entropy = -320.70515290 energy(sigma->0) = -320.79032241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1775077E+00 (-0.1564850E+00) number of electron 183.9999922 magnetization augmentation part 5.2177866 magnetization Broyden mixing: rms(total) = 0.47000E+00 rms(broyden)= 0.46854E+00 rms(prec ) = 0.53457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5548 2.1806 1.6448 0.9344 0.8094 0.8094 0.4800 0.4800 0.4137 0.3272 0.3272 0.2703 0.2703 0.2634 0.2089 0.1759 0.1759 0.1248 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19558.34850318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.61410690 PAW double counting = 16118.44371026 -15972.29905780 entropy T*S EENTRO = -0.19154192 eigenvalues EBANDS = -2117.91908702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.65539946 eV energy without entropy = -320.46385754 energy(sigma->0) = -320.59155215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2037533E-01 (-0.7743617E-02) number of electron 183.9999923 magnetization augmentation part 5.2256073 magnetization Broyden mixing: rms(total) = 0.42782E+00 rms(broyden)= 0.42758E+00 rms(prec ) = 0.48590E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5599 1.9955 1.9955 0.9175 0.7717 0.7717 0.6486 0.4825 0.4825 0.3556 0.3556 0.2614 0.2614 0.2743 0.2743 0.2246 0.1753 0.1753 0.1248 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19560.51225663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.64977906 PAW double counting = 16118.33604188 -15972.18461755 entropy T*S EENTRO = -0.22949856 eigenvalues EBANDS = -2115.73944565 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.63502413 eV energy without entropy = -320.40552557 energy(sigma->0) = -320.55852461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2173119E-01 (-0.6220105E-01) number of electron 183.9999927 magnetization augmentation part 5.1874648 magnetization Broyden mixing: rms(total) = 0.81795E+00 rms(broyden)= 0.81724E+00 rms(prec ) = 0.93326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5919 2.0790 2.0790 1.0679 0.9519 0.9519 0.4969 0.4969 0.6066 0.6066 0.3417 0.3417 0.2743 0.2743 0.2879 0.2410 0.1750 0.1750 0.1751 0.1248 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19563.13912779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.68653638 PAW double counting = 16107.43827109 -15961.27236194 entropy T*S EENTRO = -0.20794456 eigenvalues EBANDS = -2113.20710182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.65675533 eV energy without entropy = -320.44881076 energy(sigma->0) = -320.58744047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4405346E-02 (-0.7369926E-02) number of electron 183.9999927 magnetization augmentation part 5.1784550 magnetization Broyden mixing: rms(total) = 0.88184E+00 rms(broyden)= 0.88173E+00 rms(prec ) = 0.10062E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6075 2.3036 2.3036 1.0601 0.7761 0.7761 0.8097 0.8097 0.4984 0.4984 0.4320 0.3406 0.3406 0.2760 0.2760 0.2549 0.2549 0.1749 0.1749 0.1815 0.1248 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19567.63163232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.79745241 PAW double counting = 16104.63173134 -15958.45892543 entropy T*S EENTRO = -0.18811741 eigenvalues EBANDS = -2108.85664259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.66116067 eV energy without entropy = -320.47304326 energy(sigma->0) = -320.59845487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1010530E+00 (-0.1446985E-01) number of electron 183.9999927 magnetization augmentation part 5.2387412 magnetization Broyden mixing: rms(total) = 0.30751E+00 rms(broyden)= 0.30697E+00 rms(prec ) = 0.35163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6186 2.4051 2.4051 1.0060 0.8473 0.8473 0.8592 0.8592 0.4957 0.4957 0.4447 0.4447 0.3438 0.3438 0.2753 0.2753 0.2551 0.2551 0.1749 0.1749 0.1847 0.1248 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19569.94875599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.82161263 PAW double counting = 16095.85396835 -15949.67581233 entropy T*S EENTRO = -0.25010323 eigenvalues EBANDS = -2106.40599044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.56010769 eV energy without entropy = -320.31000446 energy(sigma->0) = -320.47673995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4710024E-01 (-0.2764029E-01) number of electron 183.9999930 magnetization augmentation part 5.3234648 magnetization Broyden mixing: rms(total) = 0.43775E+00 rms(broyden)= 0.43706E+00 rms(prec ) = 0.49024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6422 2.4530 2.4530 0.9290 0.9290 1.0435 0.9636 0.9636 0.4961 0.4961 0.5533 0.5533 0.4354 0.3446 0.3446 0.2753 0.2753 0.2574 0.2574 0.1749 0.1749 0.1827 0.1248 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19571.34427275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.79682006 PAW double counting = 16084.66482205 -15938.47619104 entropy T*S EENTRO = -0.26400126 eigenvalues EBANDS = -2105.02935832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.60720793 eV energy without entropy = -320.34320668 energy(sigma->0) = -320.51920751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2352397E-01 (-0.2234097E-01) number of electron 183.9999927 magnetization augmentation part 5.2489175 magnetization Broyden mixing: rms(total) = 0.10724E+00 rms(broyden)= 0.10678E+00 rms(prec ) = 0.12226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6600 2.5851 2.5851 1.1459 1.1459 0.9476 0.9476 0.8028 0.8028 0.4967 0.4967 0.5038 0.5038 0.3461 0.3461 0.3693 0.2752 0.2752 0.2585 0.2585 0.1749 0.1749 0.1827 0.1248 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19574.88364494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.83297894 PAW double counting = 16081.88355754 -15935.69568417 entropy T*S EENTRO = -0.26899028 eigenvalues EBANDS = -2101.49687435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.58368396 eV energy without entropy = -320.31469367 energy(sigma->0) = -320.49402053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2630290E-01 (-0.5007739E-02) number of electron 183.9999928 magnetization augmentation part 5.2312723 magnetization Broyden mixing: rms(total) = 0.34753E+00 rms(broyden)= 0.34731E+00 rms(prec ) = 0.39340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6725 2.6618 2.6618 1.2981 1.2981 0.9048 0.9048 0.8214 0.8214 0.4970 0.4970 0.5548 0.5548 0.4874 0.3461 0.3461 0.2752 0.2752 0.3448 0.2565 0.2565 0.1749 0.1749 0.1828 0.1248 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19577.13506486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.84305225 PAW double counting = 16073.44057439 -15927.24298745 entropy T*S EENTRO = -0.27062915 eigenvalues EBANDS = -2099.28990535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.60998686 eV energy without entropy = -320.33935771 energy(sigma->0) = -320.51977714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.1195980E-01 (-0.9113149E-02) number of electron 183.9999927 magnetization augmentation part 5.2480986 magnetization Broyden mixing: rms(total) = 0.88971E-01 rms(broyden)= 0.88301E-01 rms(prec ) = 0.10008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7172 3.4873 2.5661 1.5175 1.5175 0.9067 0.9067 0.7806 0.7806 0.4969 0.4969 0.6275 0.6275 0.5583 0.5044 0.3462 0.3462 0.3676 0.2752 0.2752 0.2570 0.2570 0.1749 0.1749 0.1827 0.1248 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19580.50740291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.87344097 PAW double counting = 16069.32450802 -15923.12373957 entropy T*S EENTRO = -0.27455435 eigenvalues EBANDS = -2095.93525254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.59802706 eV energy without entropy = -320.32347271 energy(sigma->0) = -320.50650894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3007335E-01 (-0.4971068E-02) number of electron 183.9999928 magnetization augmentation part 5.3119127 magnetization Broyden mixing: rms(total) = 0.40528E+00 rms(broyden)= 0.40502E+00 rms(prec ) = 0.46084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7321 4.0208 2.3998 2.0605 0.9135 0.9135 1.0218 1.0218 0.6765 0.6765 0.4969 0.4969 0.6065 0.6065 0.5398 0.4872 0.3456 0.3456 0.2752 0.2752 0.3244 0.2571 0.2571 0.1749 0.1749 0.1827 0.1248 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19582.70577371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.88668297 PAW double counting = 16064.16260730 -15917.95608620 entropy T*S EENTRO = -0.25888694 eigenvalues EBANDS = -2093.80161713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.62810040 eV energy without entropy = -320.36921346 energy(sigma->0) = -320.54180475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1524191E-01 (-0.1051051E-02) number of electron 183.9999928 magnetization augmentation part 5.2966214 magnetization Broyden mixing: rms(total) = 0.23409E+00 rms(broyden)= 0.23404E+00 rms(prec ) = 0.26629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7271 4.2908 2.3441 1.9170 0.8927 0.8927 0.9643 0.9643 0.8771 0.7019 0.7019 0.4970 0.4970 0.5317 0.5317 0.5034 0.4171 0.3455 0.3455 0.2752 0.2752 0.3312 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19584.53063634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.91577599 PAW double counting = 16066.96111919 -15920.75529951 entropy T*S EENTRO = -0.26283889 eigenvalues EBANDS = -2091.98595225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.61285849 eV energy without entropy = -320.35001960 energy(sigma->0) = -320.52524553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1652243E-02 (-0.2272048E-02) number of electron 183.9999928 magnetization augmentation part 5.2628844 magnetization Broyden mixing: rms(total) = 0.67252E-01 rms(broyden)= 0.66414E-01 rms(prec ) = 0.75404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7510 4.5576 2.3380 1.9216 1.1458 1.1458 0.9012 0.9012 0.9179 0.6763 0.6763 0.4970 0.4970 0.6527 0.6527 0.5364 0.5364 0.3946 0.3456 0.3456 0.2752 0.2752 0.3266 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19585.75379410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.92711507 PAW double counting = 16066.90295505 -15920.69645408 entropy T*S EENTRO = -0.27127022 eigenvalues EBANDS = -2090.76473128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.61120625 eV energy without entropy = -320.33993603 energy(sigma->0) = -320.52078284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8861464E-02 (-0.8572787E-04) number of electron 183.9999928 magnetization augmentation part 5.2571887 magnetization Broyden mixing: rms(total) = 0.93922E-01 rms(broyden)= 0.93880E-01 rms(prec ) = 0.10679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7959 5.2985 2.4431 2.0193 1.3097 1.2107 1.2107 0.8916 0.8916 0.7294 0.7294 0.4970 0.4970 0.6345 0.6345 0.5824 0.5410 0.5410 0.3456 0.3456 0.2752 0.2752 0.3782 0.3342 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19586.92504530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.93062546 PAW double counting = 16066.31995278 -15920.11276225 entropy T*S EENTRO = -0.27108361 eigenvalues EBANDS = -2089.60672812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.62006772 eV energy without entropy = -320.34898411 energy(sigma->0) = -320.52970651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2262409E-02 (-0.3717144E-03) number of electron 183.9999928 magnetization augmentation part 5.2767966 magnetization Broyden mixing: rms(total) = 0.66383E-01 rms(broyden)= 0.66236E-01 rms(prec ) = 0.75502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8336 5.9014 2.6535 2.3310 1.3593 1.3593 1.2225 0.8952 0.8952 0.8137 0.6460 0.6460 0.4970 0.4970 0.6632 0.6632 0.5525 0.5525 0.4607 0.4002 0.3456 0.3456 0.2752 0.2752 0.3285 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19587.65071475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.93098419 PAW double counting = 16065.52641965 -15919.31822249 entropy T*S EENTRO = -0.27293992 eigenvalues EBANDS = -2088.88283012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.62233013 eV energy without entropy = -320.34939020 energy(sigma->0) = -320.53135015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4256154E-02 (-0.7371099E-03) number of electron 183.9999927 magnetization augmentation part 5.2690873 magnetization Broyden mixing: rms(total) = 0.71606E-01 rms(broyden)= 0.71558E-01 rms(prec ) = 0.81328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8676 6.3985 2.9573 2.3748 1.5784 1.2899 1.2899 0.8990 0.8990 0.9745 0.6706 0.6706 0.4970 0.4970 0.7040 0.7040 0.5501 0.5501 0.5741 0.4505 0.4034 0.3456 0.3456 0.2752 0.2752 0.3274 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19588.63834494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.93834616 PAW double counting = 16067.30209447 -15921.09564753 entropy T*S EENTRO = -0.26935124 eigenvalues EBANDS = -2087.90865651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.62658628 eV energy without entropy = -320.35723504 energy(sigma->0) = -320.53680253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6593354E-03 (-0.1887555E-03) number of electron 183.9999928 magnetization augmentation part 5.2679854 magnetization Broyden mixing: rms(total) = 0.92762E-02 rms(broyden)= 0.90297E-02 rms(prec ) = 0.10369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8703 6.5612 2.9880 2.3972 1.4190 1.3444 1.3444 1.1107 0.8981 0.8981 0.7839 0.7839 0.6689 0.6689 0.4970 0.4970 0.5503 0.5503 0.5170 0.5170 0.4951 0.3983 0.3456 0.3456 0.2752 0.2752 0.3277 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19588.96245987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.93939150 PAW double counting = 16068.04638825 -15921.83984460 entropy T*S EENTRO = -0.27200982 eigenvalues EBANDS = -2087.58368439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.62724561 eV energy without entropy = -320.35523580 energy(sigma->0) = -320.53657568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.1847489E-02 (-0.2790770E-04) number of electron 183.9999927 magnetization augmentation part 5.2629163 magnetization Broyden mixing: rms(total) = 0.23777E-01 rms(broyden)= 0.23753E-01 rms(prec ) = 0.27055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9261 7.1518 3.4326 2.2959 2.2959 1.2871 1.2871 1.0922 1.0922 0.8979 0.8979 0.7673 0.7673 0.6642 0.6642 0.4970 0.4970 0.6202 0.5496 0.5496 0.4734 0.4734 0.4041 0.3456 0.3456 0.2752 0.2752 0.3274 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19589.23434290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.94020704 PAW double counting = 16068.68412713 -15922.47796230 entropy T*S EENTRO = -0.27073280 eigenvalues EBANDS = -2087.31536259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.62909310 eV energy without entropy = -320.35836030 energy(sigma->0) = -320.53884884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.8941632E-03 (-0.1267666E-04) number of electron 183.9999928 magnetization augmentation part 5.2660535 magnetization Broyden mixing: rms(total) = 0.36516E-02 rms(broyden)= 0.36221E-02 rms(prec ) = 0.42023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9441 7.4724 3.7377 2.3390 2.3390 1.3635 1.3635 0.8984 0.8984 1.0315 1.0315 0.8009 0.8009 0.6686 0.6686 0.4970 0.4970 0.7038 0.7038 0.5496 0.5496 0.2752 0.2752 0.4466 0.4466 0.3456 0.3456 0.4031 0.3274 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19589.35326050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.93814259 PAW double counting = 16068.36153859 -15922.15491078 entropy T*S EENTRO = -0.27196814 eigenvalues EBANDS = -2087.19450234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.62998727 eV energy without entropy = -320.35801912 energy(sigma->0) = -320.53933122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.8889191E-03 (-0.4619730E-05) number of electron 183.9999928 magnetization augmentation part 5.2656873 magnetization Broyden mixing: rms(total) = 0.55053E-02 rms(broyden)= 0.55024E-02 rms(prec ) = 0.62403E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9591 7.7077 3.8900 2.3699 2.3699 1.3467 1.3467 1.1889 0.8985 0.8985 1.0655 1.0655 0.6684 0.6684 0.7594 0.7594 0.4970 0.4970 0.6451 0.6451 0.5515 0.5515 0.4514 0.4514 0.2752 0.2752 0.3456 0.3456 0.4030 0.3274 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19589.40695541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.93660684 PAW double counting = 16068.46054402 -15922.25378764 entropy T*S EENTRO = -0.27177052 eigenvalues EBANDS = -2087.14048680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.63087619 eV energy without entropy = -320.35910567 energy(sigma->0) = -320.54028601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3524595E-03 (-0.2269874E-05) number of electron 183.9999928 magnetization augmentation part 5.2660619 magnetization Broyden mixing: rms(total) = 0.36425E-02 rms(broyden)= 0.36378E-02 rms(prec ) = 0.41403E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9773 7.9003 4.0587 2.4486 2.4486 1.6711 1.3284 1.3284 0.8985 0.8985 1.0198 1.0198 0.6677 0.6677 0.4970 0.4970 0.7654 0.7654 0.7737 0.7178 0.5508 0.5508 0.5453 0.4527 0.4527 0.3456 0.3456 0.2752 0.2752 0.4039 0.3274 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19589.42497186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.93572748 PAW double counting = 16068.40511838 -15922.19823523 entropy T*S EENTRO = -0.27211427 eigenvalues EBANDS = -2087.12172646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.63122865 eV energy without entropy = -320.35911437 energy(sigma->0) = -320.54052389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2505641E-03 (-0.9819167E-06) number of electron 183.9999928 magnetization augmentation part 5.2663342 magnetization Broyden mixing: rms(total) = 0.78344E-03 rms(broyden)= 0.77549E-03 rms(prec ) = 0.89610E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0222 8.2692 4.5903 2.6503 2.6503 1.9033 1.3382 1.3382 0.8986 0.8986 1.1524 1.0552 1.0552 0.6679 0.6679 0.4970 0.4970 0.7713 0.7713 0.7256 0.7256 0.5508 0.5508 0.2752 0.2752 0.3456 0.3456 0.4823 0.4503 0.4503 0.4034 0.3274 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19589.42409755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.93469761 PAW double counting = 16068.24790103 -15922.04094833 entropy T*S EENTRO = -0.27211441 eigenvalues EBANDS = -2087.12189087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.63147921 eV energy without entropy = -320.35936480 energy(sigma->0) = -320.54077441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1916134E-03 (-0.8408405E-06) number of electron 183.9999928 magnetization augmentation part 5.2659724 magnetization Broyden mixing: rms(total) = 0.33304E-02 rms(broyden)= 0.33295E-02 rms(prec ) = 0.37591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0528 8.4213 5.1608 2.8608 2.4384 2.2024 1.3497 1.3497 0.8985 0.8985 1.2935 1.0965 1.0555 1.0555 0.6678 0.6678 0.4970 0.4970 0.7629 0.7629 0.7036 0.7036 0.5507 0.5507 0.2752 0.2752 0.3456 0.3456 0.4806 0.4498 0.4498 0.4033 0.3274 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19589.40924403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.93380274 PAW double counting = 16068.15537452 -15921.94839551 entropy T*S EENTRO = -0.27199330 eigenvalues EBANDS = -2087.13618857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.63167082 eV energy without entropy = -320.35967753 energy(sigma->0) = -320.54100639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8645923E-04 (-0.7375167E-06) number of electron 183.9999928 magnetization augmentation part 5.2662242 magnetization Broyden mixing: rms(total) = 0.11165E-02 rms(broyden)= 0.11099E-02 rms(prec ) = 0.12512E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0830 8.6472 5.6083 3.1888 2.4544 1.9176 1.9176 1.2994 1.2994 0.8985 0.8985 1.0547 1.0547 1.0712 1.0712 0.6678 0.6678 0.4970 0.4970 0.7683 0.7683 0.6764 0.6764 0.5509 0.5509 0.2752 0.2752 0.3456 0.3456 0.4808 0.4503 0.4503 0.4033 0.3274 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19589.40184383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.93355796 PAW double counting = 16068.19536810 -15921.98838916 entropy T*S EENTRO = -0.27226003 eigenvalues EBANDS = -2087.14316364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.63175728 eV energy without entropy = -320.35949725 energy(sigma->0) = -320.54100394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5013314E-04 (-0.3500194E-06) number of electron 183.9999928 magnetization augmentation part 5.2659816 magnetization Broyden mixing: rms(total) = 0.21134E-02 rms(broyden)= 0.21127E-02 rms(prec ) = 0.24048E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1014 8.6893 5.9514 3.2557 2.4815 2.3425 1.5794 1.5794 1.3082 1.3082 0.8985 0.8985 1.0457 1.0457 1.0509 0.6678 0.6678 0.4970 0.4970 0.8286 0.7614 0.7614 0.6614 0.6614 0.5509 0.5509 0.2752 0.2752 0.3456 0.3456 0.4804 0.4502 0.4502 0.4033 0.3274 0.2570 0.2570 0.1749 0.1749 0.1248 0.1827 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19589.40013303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.93353120 PAW double counting = 16068.20417245 -15921.99724186 entropy T*S EENTRO = -0.27209070 eigenvalues EBANDS = -2087.14501878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.63180742 eV energy without entropy = -320.35971671 energy(sigma->0) = -320.54111051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2637288E-04 (-0.1320337E-06) number of electron 183.9999928 magnetization augmentation part 5.2661657 magnetization Broyden mixing: rms(total) = 0.11909E-02 rms(broyden)= 0.11904E-02 rms(prec ) = 0.13485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1221 8.7818 6.1364 3.3444 2.5966 2.3340 1.9362 1.4209 1.4209 1.2759 1.2759 0.8985 0.8985 1.0375 1.0375 1.0280 0.4970 0.4970 0.6678 0.6678 0.7647 0.7647 0.7942 0.6678 0.6678 0.5509 0.5509 0.2752 0.2752 0.3456 0.3456 0.4802 0.4502 0.4502 0.4033 0.3274 0.2570 0.2570 0.1749 0.1749 0.1827 0.1248 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19589.39222861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.93343545 PAW double counting = 16068.21086758 -15922.00395349 entropy T*S EENTRO = -0.27204672 eigenvalues EBANDS = -2087.15288131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.63183379 eV energy without entropy = -320.35978707 energy(sigma->0) = -320.54115155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1199571E-04 (-0.1219714E-06) number of electron 183.9999928 magnetization augmentation part 5.2664230 magnetization Broyden mixing: rms(total) = 0.98261E-03 rms(broyden)= 0.98006E-03 rms(prec ) = 0.11065E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1216 8.7808 6.3007 3.3793 2.6451 2.1102 2.1102 1.4438 1.4438 1.3240 1.3240 0.8985 0.8985 1.0911 1.0911 0.4970 0.4970 0.6678 0.6678 0.8257 0.8257 0.8322 0.7542 0.7542 0.6749 0.6749 0.5509 0.5509 0.2752 0.2752 0.3456 0.3456 0.4802 0.4502 0.4502 0.4033 0.3274 0.2570 0.2570 0.1749 0.1749 0.1827 0.1248 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19589.38749380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.93329380 PAW double counting = 16068.18546911 -15921.97853561 entropy T*S EENTRO = -0.27214124 eigenvalues EBANDS = -2087.15741137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.63184578 eV energy without entropy = -320.35970455 energy(sigma->0) = -320.54113204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.6130515E-05 (-0.2863653E-07) number of electron 183.9999928 magnetization augmentation part 5.2664230 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13269.80326772 -Hartree energ DENC = -19589.38764282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 444.93329262 PAW double counting = 16068.17497897 -15921.96804430 entropy T*S EENTRO = -0.27214329 eigenvalues EBANDS = -2087.15726641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -320.63185191 eV energy without entropy = -320.35970862 energy(sigma->0) = -320.54113748 -------------------------------------------------------------------------------------------------------- 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 -57.6189 2 -58.2915 3 -57.8213 4 -59.0450 5 -61.6941 6 -59.0585 7 -93.7242 8 -93.1022 9 -95.0254 10 -95.7316 11 -93.6785 12 -93.9456 13 -95.7899 14 -93.3131 15 -92.8556 16 -93.2271 17 -80.1116 18 -80.6933 19 -79.8618 20 -79.8720 21 -79.4304 22 -78.7452 23 -81.1423 24 -81.3934 25 -72.7964 26 -73.3616 27 -73.8629 28 -72.2846 29 -72.9021 30 -72.4489 31 -41.9613 32 -41.7104 33 -43.5880 34 -41.9676 35 -42.2713 36 -42.0862 37 -41.5848 38 -41.6640 39 -41.6487 40 -43.2899 41 -44.1663 42 -44.9731 43 -41.2620 44 -41.0634 45 -39.8710 46 -39.9255 47 -39.9798 48 -43.6674 49 -43.6407 50 -43.9828 51 -40.0464 52 -44.0870 53 -41.9204 54 -41.5219 55 -40.5085 56 -40.2292 57 -41.1831 58 -42.0937 59 -42.0959 60 -42.0063 61 -44.9308 62 -44.7051 63 -39.5702 64 -39.9490 65 -39.7367 66 -39.4418 67 -39.5920 68 -40.1394 69 -43.5045 70 -42.8310 71 -43.3024 72 -43.1979 E-fermi : -4.8849 XC(G=0): -1.1737 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3840 2.00000 2 -24.9669 2.00000 3 -24.9497 2.00000 4 -24.5040 2.00000 5 -24.3004 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0.350E+02 -.903E+02 0.338E+02 -.175E+01 0.569E+01 -.413E+01 0.192E-03 0.171E-03 0.887E-04 ----------------------------------------------------------------------------------------------- 0.293E+02 0.490E+02 -.176E+02 -.114E-12 -.199E-12 0.284E-13 -.293E+02 -.490E+02 0.176E+02 0.986E-02 -.296E-01 0.539E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.13297 10.46121 5.46087 -0.201567 -0.025469 0.434535 8.76828 7.83328 4.78828 -0.183557 0.137959 0.214163 4.86079 9.02003 4.00399 -0.044209 -0.082360 0.005476 20.66325 13.23831 6.71719 15.948329 17.256033 -3.715726 19.50732 12.30478 10.20741 -0.848932 1.582994 2.200580 17.18043 15.51351 6.67080 0.668473 0.964508 0.191338 8.66583 9.69933 4.83009 -0.039497 0.029660 0.287636 5.78737 10.62029 4.26813 -0.578209 0.258062 -0.652279 11.17037 10.64561 5.85800 -0.104280 -3.217151 6.851670 12.02424 8.27857 3.78393 1.806480 -0.728898 1.065459 11.68893 8.17269 7.99217 1.555668 -2.303467 -2.685334 19.86114 12.12102 6.95051 -11.263810 -23.656979 -1.265686 18.97901 14.79812 5.91797 -0.822288 0.368759 -0.896742 18.50538 8.42793 5.95871 0.939841 2.327490 -0.902452 16.44367 6.48131 4.91767 -1.185283 0.525860 -1.055140 16.40443 7.33918 7.97416 -3.541642 -0.273711 -3.713901 9.14031 10.23445 3.33361 -0.076822 0.003174 0.450873 9.55985 10.39397 6.09817 0.972890 0.774001 -1.154872 6.54250 11.24375 2.90819 0.091748 -0.706606 0.641727 4.72310 11.78335 4.73510 -1.237888 0.216658 0.535779 16.69450 12.06023 5.83186 0.735256 0.645422 -3.561373 18.94396 10.13330 6.27658 -0.278193 -0.081391 0.394006 18.52487 14.40272 4.33027 0.930565 1.511917 -0.100421 20.15983 16.02919 6.01752 -1.624957 0.437446 3.199628 11.63154 8.85439 6.28342 0.962774 2.422661 -1.721378 11.03923 9.01851 9.28186 -1.037405 2.319471 1.169543 8.70741 12.10018 1.03813 -0.241411 0.057974 0.000337 16.99347 7.51736 6.20005 0.487961 0.554084 2.305240 17.50635 7.73560 9.05032 5.596392 -0.880174 4.098253 17.41469 5.22783 4.24622 -0.451612 -0.098521 0.662567 6.86083 9.87686 6.35354 -0.189467 0.036556 0.039292 7.47618 11.45789 5.82180 -0.297482 -0.337852 -0.220493 8.42867 10.77827 2.89525 0.252811 0.046177 -0.140065 8.60349 7.35497 5.75906 0.005742 0.017445 0.189070 9.71582 7.43512 4.39720 0.075051 0.042267 -0.101966 7.97025 7.50855 4.11563 -0.161913 -0.217728 -0.245083 4.06317 9.16248 3.25909 0.013010 -0.085607 -0.027469 4.38948 8.69712 4.94965 0.021131 0.010157 -0.081634 5.51321 8.20014 3.66672 -0.046774 0.009671 -0.052365 5.93535 11.62952 2.22647 -0.095640 0.551039 -0.517732 3.86915 11.50264 5.13799 0.657854 0.243999 -0.334676 11.49080 10.97759 4.49717 0.981521 1.094482 -3.062633 11.63674 11.81715 6.91238 -0.244940 -1.097090 -1.524758 14.70016 9.99732 5.70056 -0.067877 0.308174 -0.263468 13.50817 6.71361 3.16222 -1.604188 1.522677 0.887306 10.79899 6.94423 7.53545 0.523244 0.815815 0.889021 13.14667 7.63076 8.43992 -1.469524 0.697741 -0.472119 10.11961 9.46034 9.07989 0.312526 -0.505221 0.179747 11.52698 9.73977 9.87033 -0.063871 -1.100161 -0.715514 12.23720 11.01138 3.93604 -0.141430 -0.735759 0.260667 5.10562 12.66630 1.58291 0.208331 -0.138572 -0.114728 19.24080 12.99188 7.56911 -5.414426 4.690217 5.218145 21.84652 13.46506 6.88283 -2.622187 0.481564 -1.059502 17.12545 12.35644 4.25271 -0.974092 -0.929986 4.223407 19.10083 13.36127 11.66867 0.641013 -1.831504 -2.637275 22.86054 9.04104 10.76868 -0.040280 0.034025 -0.008434 16.99230 11.21341 8.03714 0.435777 0.143206 -0.458816 17.11696 16.55874 6.21432 0.581845 -0.875380 0.202837 17.19313 15.70988 7.76768 0.230060 -0.279284 -0.338261 16.15857 15.11690 6.44264 1.104160 -0.746658 -0.158446 18.60047 15.14601 3.63645 0.037219 -1.354593 1.326324 20.03914 16.43106 7.01583 0.594669 -1.070212 -3.235720 18.68293 8.34674 4.38965 -0.037482 -0.135842 1.135477 19.66160 7.97472 6.77845 -0.112070 -0.754972 -0.043886 15.14721 5.83691 5.36659 0.438444 0.119523 0.112682 16.12983 7.38388 3.72841 0.176667 -0.327483 0.359932 15.40691 8.41098 8.53209 0.146046 -0.605362 -1.113765 15.72581 5.96049 7.98958 0.507870 0.546619 0.131991 17.49540 8.69340 9.38598 0.091289 0.031306 0.209220 18.37073 7.19064 9.46162 -2.110576 1.401850 -1.263771 18.14007 5.46511 3.59874 0.595507 0.140705 -0.456523 17.67356 4.43952 4.82951 0.127616 -0.195350 0.000474 ----------------------------------------------------------------------------------- total drift: -0.004794 0.008828 0.019928 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -320.6318519149 eV energy without entropy= -320.3597086203 energy(sigma->0) = -320.54113748 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.677 1.526 0.014 2.217 2 0.676 1.504 0.018 2.198 3 0.672 1.504 0.017 2.193 4 0.776 1.421 0.014 2.211 5 0.882 0.779 0.001 1.661 6 0.665 1.410 0.016 2.091 7 0.679 0.971 0.320 1.970 8 0.677 0.995 0.340 2.011 9 0.707 0.870 0.226 1.803 10 0.942 0.441 0.011 1.395 11 0.674 0.914 0.213 1.801 12 0.851 1.105 0.300 2.256 13 0.671 0.767 0.227 1.665 14 0.671 0.870 0.208 1.749 15 0.677 0.973 0.239 1.888 16 0.682 0.978 0.251 1.911 17 1.246 2.936 0.010 4.192 18 1.262 2.914 0.008 4.184 19 1.252 2.931 0.009 4.192 20 1.246 2.944 0.010 4.200 21 1.322 2.530 0.001 3.853 22 1.271 2.740 0.003 4.014 23 1.251 2.891 0.009 4.151 24 1.264 2.837 0.009 4.111 25 1.018 1.932 0.004 2.954 26 0.973 2.209 0.014 3.196 27 1.132 1.595 0.000 2.727 28 0.980 2.132 0.006 3.118 29 0.966 2.258 0.013 3.236 30 0.968 2.240 0.015 3.223 31 0.159 0.002 0.000 0.161 32 0.156 0.002 0.000 0.158 33 0.140 0.006 0.000 0.146 34 0.162 0.002 0.000 0.164 35 0.162 0.002 0.000 0.164 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.162 0.002 0.000 0.164 40 0.144 0.006 0.000 0.151 41 0.150 0.005 0.000 0.156 42 0.164 0.001 0.000 0.165 43 0.131 0.000 0.000 0.131 44 0.093 0.000 0.000 0.093 45 0.108 0.000 0.000 0.108 46 0.141 0.000 0.000 0.141 47 0.136 0.000 0.000 0.137 48 0.156 0.004 0.000 0.160 49 0.151 0.003 0.000 0.155 50 0.113 0.001 0.000 0.114 51 0.108 0.000 0.000 0.108 52 0.168 0.002 0.000 0.170 53 0.136 0.001 0.000 0.137 54 0.087 0.000 0.000 0.087 55 0.104 0.000 0.000 0.104 56 0.102 0.000 0.000 0.102 57 0.091 0.000 0.000 0.091 58 0.154 0.002 0.000 0.156 59 0.159 0.002 0.000 0.162 60 0.155 0.002 0.000 0.157 61 0.139 0.004 0.000 0.144 62 0.128 0.003 0.000 0.131 63 0.142 0.000 0.000 0.142 64 0.150 0.001 0.000 0.150 65 0.149 0.001 0.000 0.149 66 0.148 0.001 0.000 0.148 67 0.144 0.001 0.000 0.144 68 0.145 0.001 0.000 0.146 69 0.159 0.004 0.000 0.164 70 0.141 0.003 0.000 0.143 71 0.165 0.004 0.000 0.170 72 0.162 0.004 0.000 0.167 -------------------------------------------------- tot 33.68 52.20 2.53 88.40 total amount of memory used by VASP MPI-rank0 562996. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7964. 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): 747.012 User time (sec): 650.661 System time (sec): 96.351 Elapsed time (sec): 749.255 Maximum memory used (kb): 1342344. Average memory used (kb): N/A Minor page faults: 446548 Major page faults: 0 Voluntary context switches: 16545