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 2024.09.03 14:56:56 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 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 = 2 MAGMOM = 34*0 0.107 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 4 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.009 0.091 0.505- 2 1.54 2 0.935 0.152 0.576- 1 1.54 7 2.16 18 2.28 12 2.53 3 0.982 0.963 0.765- 8 1.25 9 2.31 6 2.39 4 0.124 0.711 0.540- 21 0.24 28 0.89 5 0.962 0.503 0.685- 15 2.29 6 0.193 0.884 0.688- 9 1.66 3 2.39 7 0.011 0.256 0.536- 18 1.88 2 2.16 8 0.960 0.026 0.751- 3 1.25 9 0.191 0.958 0.612- 6 1.66 3 2.31 10 0.546 0.697 0.580- 19 1.50 30 2.13 11 0.604 0.710 0.158- 17 2.23 12 0.654 0.086 0.607- 2 2.53 13 0.545 0.874 0.787- 14 0.043 0.893 0.068- 15 0.037 0.569 0.849- 33 0.90 29 1.98 5 2.29 16 0.032 0.423 0.396- 17 0.784 0.795 0.112- 11 2.23 18 0.788 0.252 0.608- 7 1.88 2 2.28 19 0.460 0.714 0.460- 10 1.50 20 0.645 0.894 0.506- 21 0.115 0.717 0.560- 4 0.24 28 0.65 22 0.827 0.233 0.161- 27 2.23 23 0.319 0.341 0.791- 24 1.69 32 2.59 24 0.125 0.350 0.863- 32 1.15 23 1.69 25 2.42 25 0.018 0.235 0.837- 24 2.42 32 2.47 26 0.752 0.330 0.901- 32 2.08 27 0.754 0.208 0.355- 22 2.23 28 0.075 0.730 0.607- 21 0.65 4 0.89 29 0.140 0.619 0.991- 33 1.60 15 1.98 30 0.772 0.642 0.634- 10 2.13 31 0.708 0.159 0.920- 32 0.988 0.360 0.824- 24 1.15 26 2.08 25 2.47 23 2.59 33 0.039 0.557 0.929- 15 0.90 29 1.60 34 0.566 0.657 0.288- 35 0.018 0.332 0.071- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 2.5659458966 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 19.6631000000, 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 . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== 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 overall 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 : 1632.9616 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246 position of ions in fractional coordinates (direct lattice) 0.009316350 0.090911920 0.504713620 0.935207350 0.152169760 0.576395820 0.982437590 0.963486710 0.765256810 0.123611720 0.711490110 0.540428060 0.962351470 0.502605560 0.684872060 0.193127680 0.884477120 0.687908340 0.010626850 0.255729620 0.536427350 0.960052950 0.025777500 0.751279690 0.191133030 0.957683800 0.611850140 0.545530550 0.696675020 0.580139130 0.603719600 0.709578700 0.158006160 0.653981170 0.086388660 0.606786980 0.544968670 0.873682870 0.786864580 0.042712200 0.892662910 0.068400240 0.037359370 0.569497850 0.849025100 0.031787420 0.422616000 0.395860390 0.783632480 0.794886620 0.112412780 0.787969120 0.251522800 0.608103850 0.460177190 0.714342930 0.459968030 0.644786140 0.893886460 0.505618120 0.114703630 0.716936280 0.559637970 0.826741400 0.233490060 0.161388510 0.318974750 0.340891790 0.790806740 0.125347930 0.350158430 0.863107620 0.018281170 0.235134390 0.836933190 0.751573490 0.329969240 0.900725690 0.754125840 0.208482510 0.355209610 0.075466800 0.729964840 0.607225120 0.139557380 0.619334250 0.990906360 0.771988320 0.641592440 0.633537160 0.707938080 0.158958070 0.919898000 0.987513780 0.360106180 0.824104520 0.039286840 0.557035290 0.928681460 0.566005400 0.656511340 0.288349820 0.017964600 0.332365280 0.071268690 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.050856681 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88 number of dos NEDOS = 301 number of ions NIONS = 35 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 207360 max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445 dimension x,y,z NGX = 40 NGY = 96 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108 support grid NGXF= 80 NGYF= 192 NGZF= 108 ions per type = 32 1 2 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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 = 2 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. 12.50 32.07 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 136.0000 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 = 0.28E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 46.66 314.85 Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122 Thomas-Fermi vector in A = 1.802956 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 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 20 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 : 1632.96 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.00931635 0.09091192 0.50471362 0.93520735 0.15216976 0.57639582 0.98243759 0.96348671 0.76525681 0.12361172 0.71149011 0.54042806 0.96235147 0.50260556 0.68487206 0.19312768 0.88447712 0.68790834 0.01062685 0.25572962 0.53642735 0.96005295 0.02577750 0.75127969 0.19113303 0.95768380 0.61185014 0.54553055 0.69667502 0.58013913 0.60371960 0.70957870 0.15800616 0.65398117 0.08638866 0.60678698 0.54496867 0.87368287 0.78686458 0.04271220 0.89266291 0.06840024 0.03735937 0.56949785 0.84902510 0.03178742 0.42261600 0.39586039 0.78363248 0.79488662 0.11241278 0.78796912 0.25152280 0.60810385 0.46017719 0.71434293 0.45996803 0.64478614 0.89388646 0.50561812 0.11470363 0.71693628 0.55963797 0.82674140 0.23349006 0.16138851 0.31897475 0.34089179 0.79080674 0.12534793 0.35015843 0.86310762 0.01828117 0.23513439 0.83693319 0.75157349 0.32996924 0.90072569 0.75412584 0.20848251 0.35520961 0.07546680 0.72996484 0.60722512 0.13955738 0.61933425 0.99090636 0.77198832 0.64159244 0.63353716 0.70793808 0.15895807 0.91989800 0.98751378 0.36010618 0.82410452 0.03928684 0.55703529 0.92868146 0.56600540 0.65651134 0.28834982 0.01796460 0.33236528 0.07126869 position of ions in cartesian coordinates (Angst): 0.07139212 1.78761017 5.46971273 7.16658744 2.99212921 6.24655136 7.52851750 18.94513553 8.29328702 0.94724897 13.99010118 5.85675940 7.37459555 9.88278339 7.42213658 1.47995672 17.39156206 7.45504154 0.08143461 5.02843709 5.81340266 7.35698176 0.50686556 8.14181333 1.46467152 18.83103233 6.63077905 4.18045516 13.69879059 6.28711859 4.62636367 13.95251694 1.71235384 5.01152310 1.69866886 6.57590827 4.17614942 17.17931364 8.52745604 0.32730786 17.55252007 0.74127118 0.28628859 11.19809317 9.20110576 0.24359018 8.30994067 4.29004197 6.00505406 15.62993510 1.21824652 6.03828616 4.94571797 6.59017953 3.52638382 14.04619647 4.98479313 4.94106067 17.57657885 5.47951503 0.87898539 14.09718977 6.06494219 6.33540202 4.59113840 1.74900924 2.44433541 6.70298936 8.57017825 0.96055372 6.88520022 9.35372169 0.14009043 4.62347102 9.07006258 5.75938281 6.48821816 9.76139849 5.77894172 4.09941244 3.84949890 0.57830964 14.35337165 6.58065650 1.06944216 12.17803129 10.73870986 5.91582369 12.61569631 6.86580692 5.42500030 3.12560843 9.96917380 7.56741685 7.08080383 8.93103495 0.30105898 10.95304061 10.06436244 4.33735598 12.90904813 3.12492197 0.13766453 6.53533174 0.77235732 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632 maximum and minimum number of plane-waves per node : 29735 29568 maximum number of plane-waves: 29735 maximum index in each direction: IXMAX= 12 IYMAX= 32 IZMAX= 17 IXMIN= -12 IYMIN= -32 IZMIN= -18 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 50 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 72 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 186670. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3165. kBytes fftplans : 15017. kBytes grid : 53760. kBytes one-center: 215. kBytes wavefun : 84513. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 65 NGZ = 35 (NGX = 80 NGY =192 NGZ =108) gives a total of 56875 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 136.0000000 magnetization 0.1070000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1354 Maximum index for augmentation-charges 1055 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.151 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 4x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1821203E+04 (-0.3878921E+04) number of electron 136.0000000 magnetization 0.1070000 augmentation part 136.0000000 magnetization 0.1070000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2354.86713598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -291.12217530 PAW double counting = 3170.77583059 -2609.60722799 entropy T*S EENTRO = -0.00171453 eigenvalues EBANDS = -206.96633610 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1821.20346227 eV energy without entropy = 1821.20517680 energy(sigma->0) = 1821.20403378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.7866740E+03 (-0.7614443E+03) number of electron 136.0000000 magnetization 0.1070000 augmentation part 136.0000000 magnetization 0.1070000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2354.86713598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -291.12217530 PAW double counting = 3170.77583059 -2609.60722799 entropy T*S EENTRO = -0.01225699 eigenvalues EBANDS = -993.62975199 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1034.52950391 eV energy without entropy = 1034.54176091 energy(sigma->0) = 1034.53358958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) :-0.2406579E+03 (-0.2356742E+03) number of electron 136.0000000 magnetization 0.1070000 augmentation part 136.0000000 magnetization 0.1070000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2354.86713598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -291.12217530 PAW double counting = 3170.77583059 -2609.60722799 entropy T*S EENTRO = 0.00126558 eigenvalues EBANDS = -1234.30112999 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 793.87164849 eV energy without entropy = 793.87038291 energy(sigma->0) = 793.87122663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.4313833E+02 (-0.4256413E+02) number of electron 136.0000000 magnetization 0.1070000 augmentation part 136.0000000 magnetization 0.1070000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2354.86713598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -291.12217530 PAW double counting = 3170.77583059 -2609.60722799 entropy T*S EENTRO = 0.02191128 eigenvalues EBANDS = -1277.46010643 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 750.73331775 eV energy without entropy = 750.71140647 energy(sigma->0) = 750.72601399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.8446913E+01 (-0.8334636E+01) number of electron 135.9999991 magnetization 0.0442786 augmentation part -8.3944972 magnetization 0.3806333 Broyden mixing: rms(total) = 0.28245E+03 rms(broyden)= 0.28245E+03 rms(prec ) = 0.28248E+03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2354.86713598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -291.12217530 PAW double counting = 3170.77583059 -2609.60722799 entropy T*S EENTRO = 0.01603176 eigenvalues EBANDS = -1285.90113994 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 742.28640472 eV energy without entropy = 742.27037296 energy(sigma->0) = 742.28106080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.1719317E+03 (-0.4942286E+02) number of electron 135.9999991 magnetization 0.1553709 augmentation part -7.5915740 magnetization -0.7898439 Broyden mixing: rms(total) = 0.58904E+02 rms(broyden)= 0.58903E+02 rms(prec ) = 0.58948E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8385 0.8385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2676.53230256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -279.89630420 PAW double counting = 10357816.50670007-10357263.19197464 entropy T*S EENTRO = -0.02565021 eigenvalues EBANDS = -795.63463528 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 914.21805476 eV energy without entropy = 914.24370497 energy(sigma->0) = 914.22660483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.5094916E+01 (-0.1364777E+02) number of electron 135.9999995 magnetization 0.2736450 augmentation part -7.6601059 magnetization -0.7921743 Broyden mixing: rms(total) = 0.43933E+02 rms(broyden)= 0.43933E+02 rms(prec ) = 0.44050E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8381 1.1200 0.5562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2671.76662747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -277.84371290 PAW double counting = 7099625.93085297 -7099073.46117721 entropy T*S EENTRO = 0.02350375 eigenvalues EBANDS = -806.75192245 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 909.12313828 eV energy without entropy = 909.09963452 energy(sigma->0) = 909.11530369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1120850E+02 (-0.1652199E+02) number of electron 135.9999990 magnetization 0.3079678 augmentation part -7.6272129 magnetization -0.7185582 Broyden mixing: rms(total) = 0.55890E+02 rms(broyden)= 0.55889E+02 rms(prec ) = 0.56028E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6208 1.0295 0.6121 0.2208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2732.25593691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -274.87955660 PAW double counting = 8926443.31861857 -8925891.67334235 entropy T*S EENTRO = -0.04277385 eigenvalues EBANDS = -759.54458866 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 897.91464178 eV energy without entropy = 897.95741563 energy(sigma->0) = 897.92889973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) : 0.2302344E+02 (-0.5249542E+01) number of electron 135.9999990 magnetization 0.3052186 augmentation part -7.8486800 magnetization -0.1340795 Broyden mixing: rms(total) = 0.38464E+02 rms(broyden)= 0.38464E+02 rms(prec ) = 0.38495E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5192 1.0251 0.6029 0.2690 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2706.24221641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -275.35410137 PAW double counting = 8086784.16391421 -8086232.29482225 entropy T*S EENTRO = 0.01307009 eigenvalues EBANDS = -762.33998613 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 920.93807972 eV energy without entropy = 920.92500963 energy(sigma->0) = 920.93372302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1388700E+01 (-0.1253034E+01) number of electron 135.9999991 magnetization 0.3131377 augmentation part -7.9206965 magnetization -0.0861639 Broyden mixing: rms(total) = 0.36039E+02 rms(broyden)= 0.36039E+02 rms(prec ) = 0.36070E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5815 0.9803 0.9803 0.3833 0.2817 0.2817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2703.69859179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -275.50860618 PAW double counting = 8146389.77309622 -8145837.83778029 entropy T*S EENTRO = 0.00807505 eigenvalues EBANDS = -766.17903507 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 919.54937951 eV energy without entropy = 919.54130447 energy(sigma->0) = 919.54668783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3581953E+01 (-0.3099991E+01) number of electron 135.9999993 magnetization 0.3393052 augmentation part -7.8623232 magnetization -0.5592983 Broyden mixing: rms(total) = 0.26937E+02 rms(broyden)= 0.26937E+02 rms(prec ) = 0.26960E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5497 0.9805 0.9805 0.4026 0.4026 0.3902 0.1415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2694.16731985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -275.45538700 PAW double counting = 6300948.94442407 -6300396.98974670 entropy T*S EENTRO = -0.01609994 eigenvalues EBANDS = -772.17675924 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 923.13133292 eV energy without entropy = 923.14743286 energy(sigma->0) = 923.13669956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.2028216E+00 (-0.1482088E+01) number of electron 135.9999993 magnetization 0.3173694 augmentation part -7.8742314 magnetization -1.0435774 Broyden mixing: rms(total) = 0.37656E+02 rms(broyden)= 0.37656E+02 rms(prec ) = 0.37662E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5139 1.0062 1.0062 0.4161 0.4161 0.3829 0.1808 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2689.99838891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -275.43304761 PAW double counting = 5943292.51448660 -5942740.50348593 entropy T*S EENTRO = 0.02917687 eigenvalues EBANDS = -776.26680805 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 923.33415455 eV energy without entropy = 923.30497768 energy(sigma->0) = 923.32442893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.3070139E+01 (-0.1150762E+01) number of electron 135.9999993 magnetization 0.3077755 augmentation part -7.8745521 magnetization -0.0554256 Broyden mixing: rms(total) = 0.35461E+02 rms(broyden)= 0.35461E+02 rms(prec ) = 0.35494E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4668 0.9976 0.9976 0.4352 0.4352 0.3692 0.2532 0.1695 0.0771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2688.81737078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -275.47044156 PAW double counting = 5892685.57131569 -5892133.54358848 entropy T*S EENTRO = -0.05182750 eigenvalues EBANDS = -780.41629352 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 920.26401544 eV energy without entropy = 920.31584294 energy(sigma->0) = 920.28129127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) : 0.6296225E+00 (-0.1065829E+00) number of electron 135.9999993 magnetization 0.2247454 augmentation part -7.8781797 magnetization -0.0885070 Broyden mixing: rms(total) = 0.35446E+02 rms(broyden)= 0.35446E+02 rms(prec ) = 0.35474E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5059 1.0362 1.0362 0.5025 0.4316 0.4316 0.3688 0.2048 0.2707 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2688.67941657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -275.46085988 PAW double counting = 5897072.75533036 -5896520.72921148 entropy T*S EENTRO = -0.03653402 eigenvalues EBANDS = -779.94789206 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 920.89363793 eV energy without entropy = 920.93017195 energy(sigma->0) = 920.90581593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.4513731E+01 (-0.1086357E+01) number of electron 135.9999992 magnetization 0.0718109 augmentation part -7.8720379 magnetization 0.0200185 Broyden mixing: rms(total) = 0.35020E+02 rms(broyden)= 0.35020E+02 rms(prec ) = 0.35087E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5374 1.0755 1.0755 0.6621 0.5140 0.5140 0.3969 0.3969 0.3215 0.2087 0.2087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2691.63566749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -275.23560956 PAW double counting = 5731183.70915408 -5730631.76234048 entropy T*S EENTRO = 0.01003009 eigenvalues EBANDS = -781.69788138 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 916.37990684 eV energy without entropy = 916.36987674 energy(sigma->0) = 916.37656347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.8177669E+00 (-0.8147704E+00) number of electron 135.9999992 magnetization -0.2310595 augmentation part -7.8923281 magnetization 0.1542619 Broyden mixing: rms(total) = 0.32935E+02 rms(broyden)= 0.32935E+02 rms(prec ) = 0.33014E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6273 1.4418 1.4418 0.7905 0.4766 0.4766 0.5674 0.5674 0.3901 0.2584 0.2584 0.2315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2697.26890392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -274.71577882 PAW double counting = 5293809.21152730 -5293257.39275040 entropy T*S EENTRO = -0.03846434 eigenvalues EBANDS = -777.22571146 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 915.56213993 eV energy without entropy = 915.60060427 energy(sigma->0) = 915.57496138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2505349E+01 (-0.3884145E+01) number of electron 135.9999993 magnetization -0.6679509 augmentation part -7.8149227 magnetization 1.5430684 Broyden mixing: rms(total) = 0.42050E+02 rms(broyden)= 0.42050E+02 rms(prec ) = 0.42082E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6164 1.4516 1.4516 0.8600 0.6275 0.6275 0.4455 0.4455 0.4521 0.2936 0.2936 0.2241 0.2241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2701.90309325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -273.77652501 PAW double counting = 4275674.83629665 -4275123.26194708 entropy T*S EENTRO = -0.00057764 eigenvalues EBANDS = -770.81888654 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 918.06748870 eV energy without entropy = 918.06806634 energy(sigma->0) = 918.06768125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1528 total energy-change (2. order) : 0.7676925E+01 (-0.3726584E+01) number of electron 135.9999994 magnetization -0.8429080 augmentation part -7.8559532 magnetization 1.7598298 Broyden mixing: rms(total) = 0.45166E+02 rms(broyden)= 0.45166E+02 rms(prec ) = 0.45177E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5712 1.4531 1.4531 0.8709 0.6138 0.6138 0.4405 0.4405 0.4449 0.2787 0.2787 0.2014 0.2014 0.1341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2707.18949093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -270.87126398 PAW double counting = 4106219.21842517 -4105667.72640751 entropy T*S EENTRO = 0.04624950 eigenvalues EBANDS = -760.72532005 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 925.74441378 eV energy without entropy = 925.69816428 energy(sigma->0) = 925.72899728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.2357313E+01 (-0.4824025E+00) number of electron 135.9999994 magnetization -1.0839409 augmentation part -7.8661747 magnetization 1.6258577 Broyden mixing: rms(total) = 0.46675E+02 rms(broyden)= 0.46675E+02 rms(prec ) = 0.46690E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5926 1.4658 1.4658 0.8531 0.7289 0.7289 0.4229 0.4229 0.4026 0.3791 0.3791 0.2481 0.2481 0.2426 0.3090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2707.97252707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -268.60325374 PAW double counting = 4030228.83109830 -4029677.37241704 entropy T*S EENTRO = 0.00888143 eigenvalues EBANDS = -759.78227694 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 928.10172652 eV energy without entropy = 928.09284509 energy(sigma->0) = 928.09876604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.9012629E+01 (-0.9546623E+00) number of electron 135.9999992 magnetization -1.6500294 augmentation part -7.7969851 magnetization 1.8144719 Broyden mixing: rms(total) = 0.46190E+02 rms(broyden)= 0.46190E+02 rms(prec ) = 0.46200E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6238 1.5163 1.5163 0.8500 0.8306 0.8306 0.5037 0.4339 0.4339 0.4790 0.4790 0.4344 0.2847 0.2847 0.2400 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2713.70940490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -262.22073508 PAW double counting = 3899126.63662358 -3898575.31358886 entropy T*S EENTRO = -0.01819457 eigenvalues EBANDS = -751.25256671 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 937.11435505 eV energy without entropy = 937.13254962 energy(sigma->0) = 937.12041990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1480 total energy-change (2. order) : 0.1066272E+02 (-0.1973633E+01) number of electron 135.9999992 magnetization -1.8110887 augmentation part -7.7687659 magnetization 1.6375590 Broyden mixing: rms(total) = 0.48437E+02 rms(broyden)= 0.48437E+02 rms(prec ) = 0.48449E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6111 1.4909 1.4909 0.8816 0.9132 0.9132 0.5361 0.4415 0.4415 0.4893 0.4893 0.4161 0.2819 0.2819 0.2365 0.2368 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2722.35235899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -249.24871813 PAW double counting = 3657782.39950641 -3657232.76457328 entropy T*S EENTRO = -0.00055425 eigenvalues EBANDS = -743.24844484 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 947.77707850 eV energy without entropy = 947.77763275 energy(sigma->0) = 947.77726325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.4670980E+01 (-0.1669048E+00) number of electron 135.9999992 magnetization -1.7750272 augmentation part -7.7783841 magnetization 1.5028676 Broyden mixing: rms(total) = 0.48765E+02 rms(broyden)= 0.48765E+02 rms(prec ) = 0.48778E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5809 1.4835 1.4835 0.8993 0.9056 0.9056 0.5280 0.4414 0.4414 0.4944 0.4944 0.4224 0.2773 0.2773 0.2343 0.2343 0.1765 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2723.05139826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -245.27461005 PAW double counting = 3631327.44632554 -3630776.69445379 entropy T*S EENTRO = -0.01418439 eigenvalues EBANDS = -742.95584233 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 952.44805830 eV energy without entropy = 952.46224270 energy(sigma->0) = 952.45278643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.1472453E+00 (-0.2448418E-01) number of electron 135.9999992 magnetization -1.9908095 augmentation part -7.7796173 magnetization 1.2830145 Broyden mixing: rms(total) = 0.47970E+02 rms(broyden)= 0.47970E+02 rms(prec ) = 0.47983E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5813 1.4931 1.4931 0.9239 0.8957 0.8957 0.5350 0.4376 0.4376 0.4878 0.4878 0.3133 0.3133 0.4248 0.2913 0.2913 0.2549 0.2434 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2723.45598433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -245.32171891 PAW double counting = 3662151.61848227 -3661600.91496818 entropy T*S EENTRO = -0.01458780 eigenvalues EBANDS = -742.30814106 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 952.59530357 eV energy without entropy = 952.60989137 energy(sigma->0) = 952.60016617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) : 0.4533460E+01 (-0.3487321E-01) number of electron 135.9999992 magnetization -1.6949979 augmentation part -7.7799849 magnetization 1.3896515 Broyden mixing: rms(total) = 0.49711E+02 rms(broyden)= 0.49711E+02 rms(prec ) = 0.49725E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6168 1.5546 1.5546 0.8158 0.8158 0.9144 0.9144 0.5647 0.4616 0.4616 0.5127 0.5127 0.3883 0.3883 0.3739 0.3739 0.2443 0.2443 0.3119 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2725.16248733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -240.27642753 PAW double counting = 3542299.16369364 -3541748.20760831 entropy T*S EENTRO = -0.01842056 eigenvalues EBANDS = -741.36220753 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 957.12876395 eV energy without entropy = 957.14718451 energy(sigma->0) = 957.13490414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5697952E+01 (-0.1137712E+00) number of electron 135.9999992 magnetization -0.9245100 augmentation part -7.7869320 magnetization 2.4416496 Broyden mixing: rms(total) = 0.48939E+02 rms(broyden)= 0.48939E+02 rms(prec ) = 0.48956E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6567 1.6722 1.6722 1.1303 1.1303 0.5515 0.8596 0.8596 0.5867 0.5867 0.4501 0.4501 0.5176 0.5176 0.4238 0.2441 0.2441 0.2907 0.2907 0.3285 0.3285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2721.04093351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -246.03549016 PAW double counting = 3674135.42619192 -3673584.87454005 entropy T*S EENTRO = -0.00601477 eigenvalues EBANDS = -745.03062260 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 951.43081240 eV energy without entropy = 951.43682717 energy(sigma->0) = 951.43281732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.9241951E+01 (-0.5157133E+00) number of electron 135.9999992 magnetization -0.3057379 augmentation part -7.7923796 magnetization 3.4803111 Broyden mixing: rms(total) = 0.42318E+02 rms(broyden)= 0.42318E+02 rms(prec ) = 0.42328E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6862 1.8338 1.8338 1.2704 1.2704 0.5496 0.8416 0.8416 0.7136 0.7136 0.4490 0.4490 0.5522 0.5522 0.4665 0.3618 0.2442 0.2442 0.3000 0.3000 0.3114 0.3114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2719.02891100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -258.67433603 PAW double counting = 4152111.71989091 -4151560.86080922 entropy T*S EENTRO = -0.02390484 eigenvalues EBANDS = -743.93528984 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 942.18886155 eV energy without entropy = 942.21276640 energy(sigma->0) = 942.19682984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.7825681E+01 (-0.2705189E+01) number of electron 135.9999994 magnetization 0.0497026 augmentation part -7.8768793 magnetization 2.5786164 Broyden mixing: rms(total) = 0.34183E+02 rms(broyden)= 0.34183E+02 rms(prec ) = 0.34190E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6725 1.8982 1.8982 1.3030 1.3030 0.8346 0.8346 0.5492 0.7765 0.7765 0.4483 0.4483 0.4879 0.4879 0.4932 0.3114 0.3114 0.3102 0.3102 0.2460 0.2460 0.2752 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2724.20646829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -266.34009741 PAW double counting = 4436351.12291475 -4435799.80912357 entropy T*S EENTRO = 0.00441877 eigenvalues EBANDS = -739.40068481 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 934.36318102 eV energy without entropy = 934.35876225 energy(sigma->0) = 934.36170810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3754543E+01 (-0.1779395E+01) number of electron 135.9999994 magnetization 0.2982574 augmentation part -7.8975834 magnetization 1.0971458 Broyden mixing: rms(total) = 0.32104E+02 rms(broyden)= 0.32104E+02 rms(prec ) = 0.32112E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6626 1.9826 1.9826 1.3470 1.3470 0.8357 0.8357 0.5490 0.7909 0.7909 0.4487 0.4487 0.5172 0.4799 0.4799 0.3115 0.3115 0.3096 0.3096 0.2489 0.2489 0.2509 0.2509 0.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2723.66916022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -268.06540535 PAW double counting = 4596243.95554798 -4595692.49891615 entropy T*S EENTRO = -0.00594127 eigenvalues EBANDS = -742.09970831 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 930.60863826 eV energy without entropy = 930.61457953 energy(sigma->0) = 930.61061868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1321783E+01 (-0.5835495E+00) number of electron 135.9999993 magnetization 0.2845032 augmentation part -7.9005002 magnetization -0.0275748 Broyden mixing: rms(total) = 0.31646E+02 rms(broyden)= 0.31646E+02 rms(prec ) = 0.31652E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6350 1.9825 1.9825 1.3468 1.3468 0.8352 0.8352 0.5490 0.7917 0.7917 0.4487 0.4487 0.4797 0.4797 0.5169 0.3114 0.3114 0.3100 0.3100 0.2491 0.2491 0.2533 0.2533 0.0085 0.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2723.31571478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -268.51592117 PAW double counting = 4706147.02962891 -4705595.53163890 entropy T*S EENTRO = 0.00757974 eigenvalues EBANDS = -743.37929967 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 929.28685571 eV energy without entropy = 929.27927597 energy(sigma->0) = 929.28432913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2996689E+00 (-0.2872739E-01) number of electron 135.9999993 magnetization 0.2988556 augmentation part -7.9037750 magnetization -0.0519110 Broyden mixing: rms(total) = 0.31562E+02 rms(broyden)= 0.31562E+02 rms(prec ) = 0.31568E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6431 2.0120 2.0120 1.3652 1.3652 0.8444 0.8444 0.5494 0.7736 0.7736 0.3162 0.4493 0.4493 0.5158 0.4759 0.4759 0.3262 0.3262 0.2443 0.2443 0.2873 0.2873 0.3060 0.3060 0.2640 0.2640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2723.10452768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -268.37528829 PAW double counting = 4701773.43396255 -4701221.93531399 entropy T*S EENTRO = 0.01050919 eigenvalues EBANDS = -743.43503876 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 929.58652460 eV energy without entropy = 929.57601540 energy(sigma->0) = 929.58302153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) : 0.6949654E+00 (-0.5649459E-01) number of electron 135.9999993 magnetization 0.7231559 augmentation part -7.9079485 magnetization 0.3039577 Broyden mixing: rms(total) = 0.31618E+02 rms(broyden)= 0.31618E+02 rms(prec ) = 0.31623E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6373 2.0144 2.0144 1.3596 1.3596 0.8416 0.8416 0.5487 0.7590 0.7590 0.3701 0.3701 0.4494 0.4494 0.4999 0.4999 0.5013 0.3492 0.3492 0.2442 0.2442 0.2918 0.2918 0.3007 0.3007 0.2795 0.2795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2722.56385756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -268.12907090 PAW double counting = 4776524.48942133 -4775972.96566267 entropy T*S EENTRO = -0.00440444 eigenvalues EBANDS = -743.53715734 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 930.28148999 eV energy without entropy = 930.28589443 energy(sigma->0) = 930.28295814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1488 total energy-change (2. order) : 0.7868533E+00 (-0.1557414E+01) number of electron 135.9999993 magnetization 1.1562336 augmentation part -7.9125869 magnetization 0.0298631 Broyden mixing: rms(total) = 0.30753E+02 rms(broyden)= 0.30753E+02 rms(prec ) = 0.30759E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6518 1.9876 1.9876 1.3320 1.3320 0.7492 0.7492 0.8485 0.8485 0.5481 0.7336 0.7336 0.4505 0.4505 0.5119 0.4491 0.4491 0.3938 0.3938 0.3349 0.3349 0.3283 0.2957 0.2957 0.2441 0.2441 0.2867 0.2867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2723.23392208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -267.08048480 PAW double counting = 4891003.83220052 -4890452.30600798 entropy T*S EENTRO = -0.00442213 eigenvalues EBANDS = -743.13124179 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 931.06834331 eV energy without entropy = 931.07276545 energy(sigma->0) = 931.06981736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4474279E+01 (-0.1101355E+01) number of electron 135.9999994 magnetization 1.6265495 augmentation part -7.9130844 magnetization -0.1890642 Broyden mixing: rms(total) = 0.30102E+02 rms(broyden)= 0.30102E+02 rms(prec ) = 0.30107E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6588 1.9539 1.9539 1.3101 1.3101 0.9521 0.9521 0.8624 0.8624 0.5479 0.7718 0.7718 0.5156 0.5156 0.4492 0.4492 0.4133 0.4133 0.4628 0.3667 0.3667 0.2952 0.2952 0.2442 0.2442 0.2949 0.2949 0.2879 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2724.67076026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -263.20207154 PAW double counting = 4995482.78631585 -4994931.26356523 entropy T*S EENTRO = 0.00309997 eigenvalues EBANDS = -741.10261798 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 935.54262238 eV energy without entropy = 935.53952241 energy(sigma->0) = 935.54158906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) : 0.4657610E-01 (-0.1300863E+01) number of electron 135.9999994 magnetization 1.6722709 augmentation part -7.9162832 magnetization -0.9263869 Broyden mixing: rms(total) = 0.28633E+02 rms(broyden)= 0.28633E+02 rms(prec ) = 0.28642E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6520 1.9388 1.9388 1.2939 1.2939 1.0569 1.0569 0.5479 0.8540 0.8540 0.7892 0.7892 0.4217 0.4217 0.4495 0.4495 0.5152 0.5152 0.4763 0.3490 0.3490 0.2441 0.2441 0.3080 0.2929 0.2929 0.2937 0.2937 0.2889 0.2889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2729.57197024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -262.31951565 PAW double counting = 4979912.71887866 -4979361.24018591 entropy T*S EENTRO = 0.03058468 eigenvalues EBANDS = -737.02081464 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 935.58919848 eV energy without entropy = 935.55861380 energy(sigma->0) = 935.57900359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.6406323E+00 (-0.2874687E+00) number of electron 135.9999994 magnetization 1.6753907 augmentation part -7.9139195 magnetization -0.9312100 Broyden mixing: rms(total) = 0.27849E+02 rms(broyden)= 0.27849E+02 rms(prec ) = 0.27857E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6428 1.9429 1.9429 1.3048 1.3048 0.9976 0.9976 0.8543 0.8543 0.5480 0.7957 0.7957 0.4411 0.4411 0.4492 0.4492 0.5134 0.5134 0.4889 0.3771 0.3771 0.3272 0.2441 0.2441 0.2949 0.2949 0.2973 0.2973 0.2901 0.2901 0.3161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2729.67358244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -263.07839179 PAW double counting = 4812979.93126711 -4812428.49321948 entropy T*S EENTRO = 0.02762170 eigenvalues EBANDS = -736.75735048 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 934.94856621 eV energy without entropy = 934.92094450 energy(sigma->0) = 934.93935897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.3307602E-01 (-0.2749876E-01) number of electron 135.9999994 magnetization 1.7470885 augmentation part -7.9111160 magnetization -0.8835123 Broyden mixing: rms(total) = 0.27754E+02 rms(broyden)= 0.27754E+02 rms(prec ) = 0.27762E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6262 1.9454 1.9454 1.3082 1.3082 0.9969 0.9969 0.8653 0.8653 0.5480 0.7880 0.7880 0.3683 0.4460 0.4460 0.4491 0.4491 0.5096 0.5096 0.4817 0.3888 0.3888 0.3261 0.2441 0.2441 0.2950 0.2950 0.2980 0.2980 0.2894 0.2894 0.0391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2729.64542324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -263.08284755 PAW double counting = 4807959.80934442 -4807408.37206770 entropy T*S EENTRO = 0.02521806 eigenvalues EBANDS = -736.81095538 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 934.91549019 eV energy without entropy = 934.89027213 energy(sigma->0) = 934.90708417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.7411855E+00 (-0.1149385E-01) number of electron 135.9999994 magnetization 1.8016460 augmentation part -7.9145539 magnetization -0.8392890 Broyden mixing: rms(total) = 0.27582E+02 rms(broyden)= 0.27582E+02 rms(prec ) = 0.27590E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6249 1.9372 1.9372 1.3159 1.3159 0.9999 0.9999 0.8686 0.8686 0.6127 0.5473 0.8147 0.8147 0.4469 0.4469 0.4494 0.4494 0.4885 0.4885 0.4597 0.3592 0.3592 0.3082 0.3082 0.3206 0.2992 0.2992 0.2441 0.2441 0.2751 0.2751 0.2211 0.2211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2729.19078353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -262.49065175 PAW double counting = 4879973.50696151 -4879422.05365977 entropy T*S EENTRO = 0.02441989 eigenvalues EBANDS = -737.13183220 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 935.65667573 eV energy without entropy = 935.63225584 energy(sigma->0) = 935.64853577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) : 0.1281818E+01 (-0.1842226E-01) number of electron 135.9999994 magnetization 1.8961327 augmentation part -7.9161433 magnetization -0.7214428 Broyden mixing: rms(total) = 0.27447E+02 rms(broyden)= 0.27447E+02 rms(prec ) = 0.27455E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6124 1.9344 1.9344 1.3140 1.3140 0.9957 0.9957 0.8702 0.8702 0.5482 0.8153 0.8153 0.3658 0.3658 0.4577 0.4577 0.4492 0.4492 0.4892 0.4892 0.4595 0.3866 0.3866 0.3070 0.3070 0.3191 0.3191 0.2986 0.2986 0.2442 0.2442 0.2810 0.2810 0.1469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2728.92795818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -261.47547005 PAW double counting = 4925973.02007592 -4925421.56413208 entropy T*S EENTRO = 0.02524456 eigenvalues EBANDS = -737.13148775 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 936.93849400 eV energy without entropy = 936.91324944 energy(sigma->0) = 936.93007914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 1560 total energy-change (2. order) : 0.7843536E+00 (-0.3474200E-01) number of electron 135.9999994 magnetization 1.4492275 augmentation part -7.9213572 magnetization -1.1491057 Broyden mixing: rms(total) = 0.27533E+02 rms(broyden)= 0.27533E+02 rms(prec ) = 0.27542E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6535 1.9476 1.9476 1.3081 1.3081 1.1768 1.0477 1.0477 0.5477 0.8471 0.8471 0.8097 0.8097 0.5983 0.5983 0.4926 0.4926 0.4485 0.4485 0.5123 0.5123 0.4832 0.4461 0.4461 0.3797 0.2442 0.2442 0.2957 0.2957 0.3272 0.3024 0.3024 0.2856 0.2856 0.1322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2728.68622979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -260.41235694 PAW double counting = 4942373.87908798 -4941822.39378266 entropy T*S EENTRO = 0.02207566 eigenvalues EBANDS = -737.67816818 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 937.72284764 eV energy without entropy = 937.70077198 energy(sigma->0) = 937.71548909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 1528 total energy-change (2. order) :-0.5961204E+01 (-0.3342729E+00) number of electron 135.9999994 magnetization 1.4017664 augmentation part -7.8967937 magnetization -1.3208956 Broyden mixing: rms(total) = 0.27585E+02 rms(broyden)= 0.27585E+02 rms(prec ) = 0.27592E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6699 1.5255 1.9100 1.9100 1.2624 1.2624 1.1976 1.1976 0.5477 0.8725 0.8725 0.6958 0.6958 0.8255 0.8255 0.5159 0.5159 0.4489 0.4489 0.5083 0.5083 0.4658 0.4658 0.4580 0.3965 0.3965 0.2442 0.2442 0.3280 0.2954 0.2954 0.3024 0.3024 0.2858 0.2858 0.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2728.87739093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -266.59474489 PAW double counting = 4898395.90940066 -4897844.49011833 entropy T*S EENTRO = 0.01851434 eigenvalues EBANDS = -737.19623916 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 931.76164327 eV energy without entropy = 931.74312892 energy(sigma->0) = 931.75547182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.1520441E+01 (-0.2315380E+00) number of electron 135.9999994 magnetization 1.4437920 augmentation part -7.8877987 magnetization -1.4657155 Broyden mixing: rms(total) = 0.27266E+02 rms(broyden)= 0.27266E+02 rms(prec ) = 0.27273E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6552 1.9090 1.9090 1.5388 1.2608 1.2608 1.2224 1.2224 0.5477 0.8761 0.8761 0.6955 0.6955 0.8248 0.8248 0.5146 0.5146 0.4489 0.4489 0.5024 0.5024 0.4621 0.4621 0.4626 0.3795 0.3795 0.2442 0.2442 0.3282 0.2953 0.2953 0.3025 0.3025 0.2859 0.2859 0.1310 0.1310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2729.77779220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -268.21386166 PAW double counting = 4953093.71320901 -4952542.31700371 entropy T*S EENTRO = 0.00499089 eigenvalues EBANDS = -736.16056141 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 930.24120249 eV energy without entropy = 930.23621160 energy(sigma->0) = 930.23953886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1250983E+01 (-0.4059025E-01) number of electron 135.9999994 magnetization 1.4313853 augmentation part -7.8830505 magnetization -1.5381398 Broyden mixing: rms(total) = 0.26739E+02 rms(broyden)= 0.26739E+02 rms(prec ) = 0.26746E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6440 1.9118 1.9118 1.5427 1.2608 1.2608 1.2232 1.2232 0.8765 0.8765 0.5477 0.6911 0.6911 0.8225 0.8225 0.5135 0.5135 0.4489 0.4489 0.5045 0.5045 0.4646 0.4646 0.4589 0.3907 0.3907 0.3277 0.2954 0.2954 0.2442 0.2442 0.3025 0.3025 0.2858 0.2858 0.1731 0.1731 0.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2730.57359181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -267.23049796 PAW double counting = 4948618.67132548 -4948067.28948746 entropy T*S EENTRO = 0.00387195 eigenvalues EBANDS = -735.08165625 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 931.49218552 eV energy without entropy = 931.48831358 energy(sigma->0) = 931.49089487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1583026E+00 (-0.2604364E-02) number of electron 135.9999994 magnetization 1.4474304 augmentation part -7.8822712 magnetization -1.5168155 Broyden mixing: rms(total) = 0.26712E+02 rms(broyden)= 0.26712E+02 rms(prec ) = 0.26719E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6292 1.9117 1.9117 1.5442 1.2608 1.2608 1.2186 1.2186 0.8756 0.8756 0.5477 0.6891 0.6891 0.8212 0.8212 0.5130 0.5130 0.4489 0.4489 0.5045 0.5045 0.4641 0.4641 0.4578 0.3897 0.3897 0.3025 0.3025 0.3277 0.2954 0.2954 0.2442 0.2442 0.2858 0.2858 0.1829 0.1829 0.0859 0.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2730.53899097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -267.34768667 PAW double counting = 4944463.24492472 -4943911.86342942 entropy T*S EENTRO = 0.00387590 eigenvalues EBANDS = -735.15703224 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 931.33388290 eV energy without entropy = 931.33000700 energy(sigma->0) = 931.33259093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) : 0.3783625E+00 (-0.2976189E-02) number of electron 135.9999994 magnetization 1.4383739 augmentation part -7.8829373 magnetization -1.5249917 Broyden mixing: rms(total) = 0.26683E+02 rms(broyden)= 0.26683E+02 rms(prec ) = 0.26691E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6569 1.6147 1.8717 1.8717 1.2579 1.2579 1.1747 1.1747 0.5477 0.8758 0.8758 0.7927 0.7927 0.6775 0.6775 0.7946 0.7946 0.5236 0.5236 0.4489 0.4489 0.5061 0.5061 0.4551 0.4551 0.4706 0.3783 0.3783 0.3792 0.3792 0.2442 0.2442 0.3271 0.2955 0.2955 0.3023 0.3023 0.2858 0.2858 0.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2730.62641425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -266.97342555 PAW double counting = 4934840.92328135 -4934289.54052868 entropy T*S EENTRO = 0.00323233 eigenvalues EBANDS = -735.06612139 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 931.71224540 eV energy without entropy = 931.70901307 energy(sigma->0) = 931.71116796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.2352735E+01 (-0.2525245E+00) number of electron 135.9999994 magnetization 1.6944299 augmentation part -7.8775391 magnetization -1.3362613 Broyden mixing: rms(total) = 0.26516E+02 rms(broyden)= 0.26516E+02 rms(prec ) = 0.26522E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6649 1.5871 1.8243 1.8243 1.2573 1.2573 1.3002 1.3002 0.9099 0.9099 0.8949 0.8949 0.7623 0.7623 0.5477 0.7975 0.7975 0.5240 0.5240 0.4489 0.4489 0.4930 0.4930 0.4773 0.4773 0.3833 0.3833 0.3969 0.3969 0.4045 0.4045 0.2442 0.2442 0.3264 0.2956 0.2956 0.3024 0.3024 0.2859 0.2859 0.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2731.10816277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -269.07511539 PAW double counting = 5042370.49245432 -5041819.15023901 entropy T*S EENTRO = 0.00953732 eigenvalues EBANDS = -734.80118559 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 929.35951046 eV energy without entropy = 929.34997314 energy(sigma->0) = 929.35633135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3818845E+01 (-0.2492108E+00) number of electron 135.9999994 magnetization 1.7029925 augmentation part -7.8706442 magnetization -1.5220247 Broyden mixing: rms(total) = 0.25573E+02 rms(broyden)= 0.25573E+02 rms(prec ) = 0.25579E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6614 1.5867 1.8278 1.8278 1.2557 1.2557 1.3506 1.3506 0.9326 0.9326 0.8933 0.8933 0.7691 0.7691 0.5477 0.8044 0.8044 0.5209 0.5209 0.4491 0.4491 0.5037 0.5037 0.4724 0.4724 0.3873 0.3873 0.4363 0.3798 0.3798 0.3683 0.3683 0.3289 0.2442 0.2442 0.2955 0.2955 0.3023 0.3023 0.2859 0.2859 0.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2733.69719255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -266.34144956 PAW double counting = 5123193.40717671 -5122642.12812483 entropy T*S EENTRO = 0.00905216 eigenvalues EBANDS = -731.06332840 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 933.17835510 eV energy without entropy = 933.16930294 energy(sigma->0) = 933.17533771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) : 0.7575790E+00 (-0.1812312E+00) number of electron 135.9999994 magnetization 1.8691852 augmentation part -7.8505512 magnetization -1.5991807 Broyden mixing: rms(total) = 0.24790E+02 rms(broyden)= 0.24790E+02 rms(prec ) = 0.24797E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6959 1.5960 1.7203 1.7203 1.8374 1.8374 1.2516 1.2516 0.9994 0.9994 0.5477 0.9174 0.9174 0.7143 0.7143 0.8193 0.8193 0.6566 0.6566 0.5340 0.5340 0.4488 0.4488 0.5109 0.5109 0.4913 0.4913 0.4404 0.4404 0.4354 0.4354 0.4081 0.4081 0.2442 0.2442 0.3272 0.2955 0.2955 0.3023 0.3023 0.2859 0.2859 0.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2738.30453177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -265.60327103 PAW double counting = 4963554.56197094 -4963003.39545156 entropy T*S EENTRO = 0.01695568 eigenvalues EBANDS = -726.33195975 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 933.93593408 eV energy without entropy = 933.91897840 energy(sigma->0) = 933.93028219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.2236522E+01 (-0.8343645E+00) number of electron 135.9999994 magnetization 2.5913676 augmentation part -7.8243651 magnetization -1.5098298 Broyden mixing: rms(total) = 0.24316E+02 rms(broyden)= 0.24316E+02 rms(prec ) = 0.24323E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7122 2.0320 2.0320 1.5840 1.8907 1.8907 1.2508 1.2508 1.0166 1.0166 0.9589 0.9589 0.5477 0.7038 0.7038 0.7440 0.7440 0.8244 0.8244 0.5301 0.5301 0.4488 0.4488 0.5001 0.5001 0.5135 0.5135 0.4501 0.4501 0.4120 0.4120 0.4260 0.3991 0.3991 0.3023 0.3023 0.2442 0.2442 0.3277 0.2955 0.2955 0.2859 0.2859 0.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2743.69906986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -266.46978059 PAW double counting = 4857666.58277397 -4857115.54617851 entropy T*S EENTRO = 0.03398537 eigenvalues EBANDS = -722.19453966 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 931.69941231 eV energy without entropy = 931.66542694 energy(sigma->0) = 931.68808385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) : 0.7391035E+01 (-0.5556422E+00) number of electron 135.9999994 magnetization 3.2270219 augmentation part -7.8363564 magnetization -1.0483138 Broyden mixing: rms(total) = 0.23817E+02 rms(broyden)= 0.23817E+02 rms(prec ) = 0.23824E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7131 2.1214 2.1214 1.5807 1.9164 1.9164 1.2504 1.2504 1.0268 1.0268 0.9814 0.9814 0.5477 0.7037 0.7037 0.7597 0.7597 0.8189 0.8189 0.5282 0.5282 0.4487 0.4487 0.4790 0.4790 0.4987 0.4987 0.4694 0.4694 0.4242 0.4242 0.4321 0.4321 0.4082 0.4082 0.2442 0.2442 0.3272 0.2955 0.2955 0.3023 0.3023 0.2859 0.2859 0.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2744.95352811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -259.93351524 PAW double counting = 4876109.93255813 -4875558.87815668 entropy T*S EENTRO = 0.03828877 eigenvalues EBANDS = -720.10742084 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 939.09044761 eV energy without entropy = 939.05215884 energy(sigma->0) = 939.07768469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1336901E+02 (-0.4067062E+02) number of electron 135.9999992 magnetization 9.7152812 augmentation part -7.7375724 magnetization 4.4090542 Broyden mixing: rms(total) = 0.23579E+02 rms(broyden)= 0.23579E+02 rms(prec ) = 0.23583E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6990 2.3439 1.8913 1.8913 1.7866 1.7866 1.2025 1.2025 0.7547 0.7547 0.9500 0.9500 0.5289 0.5289 0.6079 0.6079 0.4362 0.4362 0.6188 0.6188 0.6583 0.6583 0.4905 0.4905 0.5514 0.5514 0.2751 0.2751 0.0583 0.4795 0.4795 0.4178 0.4178 0.1344 0.2561 0.2561 0.3658 0.3658 0.2611 0.2828 0.3365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2747.62124299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -254.08048616 PAW double counting = 4819411.36269885 -4818854.89687173 entropy T*S EENTRO = 0.02589397 eigenvalues EBANDS = -715.32275779 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 952.45945572 eV energy without entropy = 952.43356175 energy(sigma->0) = 952.45082439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 1528 total energy-change (2. order) : 0.1224026E+03 (-0.1983090E+02) number of electron 135.9999990 magnetization 10.0503947 augmentation part -7.6732359 magnetization 5.5952514 Broyden mixing: rms(total) = 0.40846E+02 rms(broyden)= 0.40846E+02 rms(prec ) = 0.40879E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6988 2.3446 2.3446 1.9056 1.9056 1.7173 1.2413 1.2413 0.7196 0.7196 0.9545 0.9545 0.3889 0.3889 0.7262 0.7262 0.5919 0.5919 0.5044 0.5044 0.6381 0.6381 0.2804 0.2804 0.0494 0.4514 0.4514 0.5073 0.5073 0.1372 0.4637 0.4637 0.3227 0.3227 0.2402 0.2402 0.3947 0.3947 0.2912 0.3382 0.3832 0.3832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2812.76821603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -119.94669047 PAW double counting = 6787170.46860352 -6786623.64534120 entropy T*S EENTRO = 0.00998573 eigenvalues EBANDS = -652.24849713 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1074.86206600 eV energy without entropy = 1074.85208027 energy(sigma->0) = 1074.85873742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.1261593E+02 (-0.3592699E+01) number of electron 135.9999991 magnetization 10.0081717 augmentation part -7.6856679 magnetization 3.7419787 Broyden mixing: rms(total) = 0.46521E+02 rms(broyden)= 0.46521E+02 rms(prec ) = 0.46547E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6903 2.3604 2.3604 1.9245 1.9245 1.7371 1.1898 1.1898 0.6105 0.7848 0.7848 0.9581 0.9581 0.7272 0.7272 0.1988 0.5845 0.5845 0.5322 0.5322 0.6202 0.6202 0.2821 0.2821 0.4723 0.4723 0.5201 0.5201 0.0518 0.1054 0.2838 0.2838 0.4480 0.4480 0.4265 0.4265 0.2228 0.2228 0.2252 0.3715 0.3715 0.3004 0.3464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2818.43404660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -104.70540580 PAW double counting = 7225311.41405947 -7224765.30620603 entropy T*S EENTRO = 0.01617524 eigenvalues EBANDS = -648.49880569 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1087.47799217 eV energy without entropy = 1087.46181693 energy(sigma->0) = 1087.47260042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.7088469E+00 (-0.4444070E+00) number of electron 135.9999991 magnetization 9.8272694 augmentation part -7.6952489 magnetization 3.7362933 Broyden mixing: rms(total) = 0.47839E+02 rms(broyden)= 0.47839E+02 rms(prec ) = 0.47866E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6739 2.3576 2.3576 1.9285 1.9285 1.7413 1.1991 1.1991 0.6410 0.7632 0.7632 0.9592 0.9592 0.7223 0.7223 0.1738 0.5858 0.5858 0.5305 0.5305 0.6187 0.6187 0.0051 0.2802 0.2802 0.4723 0.4723 0.5161 0.5161 0.0514 0.2740 0.2740 0.4484 0.4484 0.4256 0.4256 0.1342 0.2236 0.2236 0.3712 0.3712 0.3465 0.3027 0.2280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2818.22592330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -101.02120157 PAW double counting = 7257541.38376447 -7256997.53784136 entropy T*S EENTRO = 0.01929111 eigenvalues EBANDS = -649.42347183 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1088.18683910 eV energy without entropy = 1088.16754799 energy(sigma->0) = 1088.18040873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.3259486E+05 (-0.2874838E+05) number of electron 136.0000027 magnetization 9.7162351 augmentation part -8.9799968 magnetization -13.7198768 Broyden mixing: rms(total) = 0.69316E+03 rms(broyden)= 0.69316E+03 rms(prec ) = 0.69317E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6593 2.3766 2.3766 1.9199 1.9199 1.7264 1.2101 1.2101 0.6236 0.7645 0.7645 0.9659 0.9659 0.7239 0.7239 0.5847 0.5847 0.2027 0.5288 0.5288 0.6192 0.6192 0.4723 0.4723 0.5086 0.5086 0.2811 0.2811 0.4548 0.4548 0.0010 0.4176 0.4176 0.2770 0.2770 0.0655 0.0655 0.1010 0.3718 0.3718 0.3570 0.2952 0.2300 0.2300 0.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2818.03718147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -105.20316575 PAW double counting = 7225942.87776299 -7227906.01394210 entropy T*S EENTRO = -0.03213845 eigenvalues EBANDS = -30733.25566369 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -31506.67210688 eV energy without entropy = -31506.63996844 energy(sigma->0) = -31506.66139407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3269578E+05 (-0.2767751E+03) number of electron 136.0000022 magnetization 12.0594830 augmentation part -7.2048393 magnetization -11.3252856 Broyden mixing: rms(total) = 0.41751E+02 rms(broyden)= 0.41750E+02 rms(prec ) = 0.41784E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6193 2.2123 2.2123 1.5612 1.5612 1.0366 1.4606 0.9235 0.9235 0.6424 0.6424 0.7963 0.7963 0.7204 0.7204 0.5094 0.5094 0.1441 0.5814 0.5814 0.5086 0.5086 0.5599 0.4471 0.4471 0.2315 0.2315 0.0548 0.0548 0.0008 0.0538 0.0728 0.3111 0.3111 0.2743 0.2743 0.2450 0.3129 0.4739 0.4512 0.4129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2818.31313333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -106.62859892 PAW double counting = 7234412.42584933 -7233858.52575942 entropy T*S EENTRO = -0.03491785 eigenvalues EBANDS = -552.80961617 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1189.10604521 eV energy without entropy = 1189.14096306 energy(sigma->0) = 1189.11768449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.1794711E+01 (-0.5992101E+02) number of electron 136.0000001 magnetization 12.1170290 augmentation part -7.5054443 magnetization -5.6627116 Broyden mixing: rms(total) = 0.29305E+02 rms(broyden)= 0.29304E+02 rms(prec ) = 0.29346E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6154 2.1621 2.1621 1.5016 1.5016 1.1077 1.5906 0.9752 0.9752 0.6497 0.6497 0.7139 0.7139 0.7881 0.7881 0.3366 0.5098 0.5098 0.5046 0.5046 0.5514 0.5514 0.5123 0.5123 0.1387 0.1387 0.4940 0.4557 0.4557 0.3236 0.3236 0.0007 0.0455 0.0455 0.1329 0.1329 0.2706 0.2706 0.2967 0.2967 0.3233 0.3121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2771.78231044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -68.83284237 PAW double counting = 7534913.58766867 -7534363.89727457 entropy T*S EENTRO = 0.02564055 eigenvalues EBANDS = -631.19234730 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1190.90075612 eV energy without entropy = 1190.87511557 energy(sigma->0) = 1190.89220927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.4414334E+02 (-0.3682022E+02) number of electron 135.9999987 magnetization 12.0563382 augmentation part -7.5906415 magnetization 1.5542211 Broyden mixing: rms(total) = 0.17347E+02 rms(broyden)= 0.17347E+02 rms(prec ) = 0.17406E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6144 2.1388 2.1388 1.1104 1.5216 1.5216 1.6866 0.9776 0.9776 0.6337 0.6337 0.7204 0.7204 0.7872 0.7872 0.3214 0.4470 0.4470 0.1901 0.1901 0.6027 0.6027 0.3987 0.3987 0.5041 0.5041 0.5416 0.5416 0.0007 0.0456 0.0456 0.1193 0.1193 0.3739 0.3739 0.2540 0.2540 0.3682 0.3682 0.3109 0.3459 0.3459 0.4359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2761.84247425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -89.62317553 PAW double counting = 7615736.98943938 -7615181.88914645 entropy T*S EENTRO = 0.01704717 eigenvalues EBANDS = -669.88649221 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1146.75741969 eV energy without entropy = 1146.74037252 energy(sigma->0) = 1146.75173730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.4769909E+02 (-0.1377501E+02) number of electron 135.9999990 magnetization 12.2811127 augmentation part -7.6971862 magnetization 6.4413301 Broyden mixing: rms(total) = 0.24465E+02 rms(broyden)= 0.24465E+02 rms(prec ) = 0.24514E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6151 2.2113 2.2113 1.3914 1.5522 1.5522 1.6679 0.9768 0.9768 0.6113 0.6113 0.7295 0.7295 0.8146 0.8146 0.3945 0.3945 0.6054 0.6054 0.4666 0.4666 0.2240 0.2240 0.1390 0.5141 0.5141 0.5346 0.5346 0.4239 0.4239 0.3565 0.3565 0.4013 0.4013 0.0009 0.0410 0.0410 0.1294 0.1294 0.2723 0.2723 0.2269 0.2269 0.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2779.92287003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -115.88868146 PAW double counting = 7754240.13455320 -7753690.99507271 entropy T*S EENTRO = -0.00384475 eigenvalues EBANDS = -667.25798022 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1099.05832561 eV energy without entropy = 1099.06217036 energy(sigma->0) = 1099.05960719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 2360 total energy-change (2. order) :-0.1914821E+04 (-0.1773716E+04) number of electron 135.9999997 magnetization 12.2807770 augmentation part -7.5999431 magnetization 3.9812019 Broyden mixing: rms(total) = 0.68025E+03 rms(broyden)= 0.68025E+03 rms(prec ) = 0.68025E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6013 2.2122 2.2122 1.3974 1.5517 1.5517 1.6684 0.9770 0.9770 0.6113 0.6113 0.7298 0.7298 0.8148 0.8148 0.3940 0.3940 0.6052 0.6052 0.4667 0.4667 0.2244 0.2244 0.1383 0.5142 0.5142 0.5343 0.5343 0.4248 0.4248 0.3559 0.3559 0.4014 0.4014 0.2720 0.2720 0.2773 0.2265 0.2265 0.1294 0.1294 0.0410 0.0410 0.0008 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2786.75690677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -112.91603310 PAW double counting = 7808997.52559716 -7808471.21411131 entropy T*S EENTRO = -0.00078398 eigenvalues EBANDS = -2555.39308019 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -815.76309662 eV energy without entropy = -815.76231264 energy(sigma->0) = -815.76283529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.4973085E+03 (-0.5857907E+03) number of electron 135.9999993 magnetization 15.2826320 augmentation part -7.3918336 magnetization 11.6934164 Broyden mixing: rms(total) = 0.80984E+03 rms(broyden)= 0.80984E+03 rms(prec ) = 0.80984E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5466 2.1416 1.9964 1.1051 1.3437 1.3437 0.9170 0.9170 0.9627 0.9627 0.4867 0.4867 0.6874 0.6874 0.4702 0.4702 0.5070 0.5070 0.1541 0.1541 0.2934 0.2934 0.5780 0.5160 0.5160 0.4471 0.4471 0.3709 0.3709 0.2905 0.2905 0.2453 0.2453 0.2443 0.2443 0.0744 0.0744 0.0195 0.0013 0.0001 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2786.77641887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -110.65325002 PAW double counting = 7808901.68084127 -7808374.36249451 entropy T*S EENTRO = -0.01868591 eigenvalues EBANDS = -3055.93376357 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1313.07155004 eV energy without entropy = -1313.05286413 energy(sigma->0) = -1313.06532141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) : 0.2426334E+04 (-0.3906820E+03) number of electron 135.9999993 magnetization 22.3174129 augmentation part -7.7907072 magnetization 18.4783628 Broyden mixing: rms(total) = 0.26976E+02 rms(broyden)= 0.26965E+02 rms(prec ) = 0.26996E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5383 2.0531 1.9846 1.4123 1.4123 0.6209 0.9162 0.9162 0.9069 0.9069 0.4321 0.4321 0.3738 0.7294 0.7294 0.4504 0.4504 0.5591 0.5591 0.6011 0.4218 0.4218 0.5188 0.5188 0.4449 0.4449 0.4047 0.4047 0.2680 0.2680 0.2716 0.2716 0.3054 0.2101 0.2101 0.0792 0.0792 0.0396 0.0396 0.0007 0.0001 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2757.06776989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -102.20953163 PAW double counting = 6459575.56065958 -6459028.98345647 entropy T*S EENTRO = -0.01335910 eigenvalues EBANDS = -687.01652870 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1113.26223538 eV energy without entropy = 1113.27559448 energy(sigma->0) = 1113.26668841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 62) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1241650E+03 (-0.1253168E+03) number of electron 136.0000044 magnetization 22.4775688 augmentation part -8.2191952 magnetization 23.2734689 Broyden mixing: rms(total) = 0.50904E+02 rms(broyden)= 0.50903E+02 rms(prec ) = 0.50960E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5312 2.0506 1.9903 1.4332 1.4332 0.5694 0.5694 0.9172 0.9172 0.9295 0.9295 0.3691 0.3691 0.7223 0.7223 0.5731 0.5731 0.4640 0.4640 0.6000 0.4059 0.4059 0.5142 0.5142 0.4259 0.4259 0.4240 0.4240 0.0764 0.2702 0.2702 0.2866 0.2866 0.2809 0.2252 0.2252 0.0474 0.0474 0.0784 0.0784 0.0006 0.0001 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2791.81901612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -41.89219521 PAW double counting = 6089213.75211457 -6088688.82464059 entropy T*S EENTRO = -0.00868900 eigenvalues EBANDS = -815.10255781 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 989.09723743 eV energy without entropy = 989.10592642 energy(sigma->0) = 989.10013376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 63) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) : 0.1519410E+03 (-0.6482248E+02) number of electron 136.0000001 magnetization 23.5371759 augmentation part -7.6072141 magnetization 20.8428090 Broyden mixing: rms(total) = 0.40871E+02 rms(broyden)= 0.40871E+02 rms(prec ) = 0.40936E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5384 2.0840 1.9605 1.5477 1.5477 0.9390 0.9390 0.6146 0.6146 0.8997 0.8997 0.7179 0.7179 0.7493 0.7493 0.3698 0.3698 0.5334 0.5334 0.6459 0.4609 0.4609 0.4964 0.4964 0.4714 0.4714 0.3459 0.3459 0.3155 0.3155 0.2433 0.2433 0.2468 0.2468 0.2148 0.0580 0.0551 0.0551 0.0800 0.0800 0.0158 0.0006 0.0001 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2791.72840377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -40.92128422 PAW double counting = 6067464.92967452 -6066919.99198357 entropy T*S EENTRO = -0.01110280 eigenvalues EBANDS = -684.23088545 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1141.03823628 eV energy without entropy = 1141.04933909 energy(sigma->0) = 1141.04193722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 64) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.4005760E+02 (-0.7085080E+01) number of electron 135.9999995 magnetization 23.6134443 augmentation part -7.4989514 magnetization 20.2428864 Broyden mixing: rms(total) = 0.46192E+02 rms(broyden)= 0.46192E+02 rms(prec ) = 0.46274E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5286 2.0789 1.9103 1.5464 1.5464 1.1184 0.6422 0.6422 0.9283 0.9283 0.7142 0.7142 0.7382 0.7382 0.3777 0.3777 0.5379 0.5379 0.6910 0.6910 0.4606 0.4606 0.4996 0.4996 0.4779 0.4779 0.3531 0.3531 0.3168 0.3168 0.2424 0.2424 0.2505 0.2505 0.0844 0.0844 0.2070 0.0905 0.0515 0.0515 0.0124 0.0124 0.0009 0.0003 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2791.86691628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -33.09851829 PAW double counting = 5779435.71507595 -5778851.09778073 entropy T*S EENTRO = 0.01566334 eigenvalues EBANDS = -691.56391396 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1181.09583160 eV energy without entropy = 1181.08016826 energy(sigma->0) = 1181.09061049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 65) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2997483E+02 (-0.2295749E+01) number of electron 135.9999997 magnetization 17.5405558 augmentation part -7.5479069 magnetization 14.9002347 Broyden mixing: rms(total) = 0.43915E+02 rms(broyden)= 0.43915E+02 rms(prec ) = 0.44010E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4944 2.3278 1.7204 1.3732 1.3732 0.9672 0.9672 0.5816 0.4556 0.4556 0.5618 0.5618 0.6283 0.6283 0.5111 0.5111 0.4099 0.4099 0.6225 0.1309 0.1592 0.1592 0.5187 0.5187 0.3340 0.3340 0.4408 0.4408 0.4365 0.2189 0.2189 0.2475 0.2475 0.1028 0.1028 0.0614 0.0265 0.0080 0.0011 0.0001 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2794.11754211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -24.25593613 PAW double counting = 5984775.94858843 -5984225.98585773 entropy T*S EENTRO = 0.01345830 eigenvalues EBANDS = -693.47392892 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1151.12100342 eV energy without entropy = 1151.10754511 energy(sigma->0) = 1151.11651732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 66) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5189028E+02 (-0.1792128E+02) number of electron 135.9999994 magnetization 11.7518262 augmentation part -7.7308249 magnetization 10.3988127 Broyden mixing: rms(total) = 0.31283E+02 rms(broyden)= 0.31283E+02 rms(prec ) = 0.31317E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5008 2.3479 1.6939 1.3132 1.3132 0.9549 0.9549 0.5782 0.6119 0.6119 0.4241 0.4241 0.5820 0.5820 0.6706 0.6706 0.6082 0.6082 0.1750 0.3475 0.3475 0.4683 0.4683 0.5009 0.5009 0.4543 0.3960 0.3399 0.3399 0.1836 0.1836 0.2101 0.2101 0.1690 0.1193 0.0742 0.0594 0.0277 0.0029 0.0029 0.0001 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2751.43926748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -109.74861889 PAW double counting = 6435192.09401343 -6434642.49668949 entropy T*S EENTRO = 0.03333669 eigenvalues EBANDS = -702.20427449 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1099.23072135 eV energy without entropy = 1099.19738466 energy(sigma->0) = 1099.21960912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 67) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1144022E+02 (-0.1293214E+02) number of electron 135.9999993 magnetization 10.8409748 augmentation part -7.8926559 magnetization 9.6946832 Broyden mixing: rms(total) = 0.23020E+02 rms(broyden)= 0.23020E+02 rms(prec ) = 0.23057E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5116 2.3786 1.7026 1.5887 1.5887 0.6016 0.7416 0.7416 0.8809 0.8809 0.3972 0.3972 0.5501 0.5501 0.6541 0.6541 0.6636 0.6636 0.1617 0.3307 0.3307 0.4821 0.4821 0.5100 0.5100 0.2139 0.2139 0.4528 0.3919 0.3439 0.3439 0.2339 0.2339 0.1640 0.1640 0.1197 0.0728 0.0604 0.0283 0.0028 0.0028 0.0001 0.0001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2760.37673724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -128.72350052 PAW double counting = 6253959.22638275 -6253407.59945146 entropy T*S EENTRO = -0.01099184 eigenvalues EBANDS = -687.71742162 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1087.79050165 eV energy without entropy = 1087.80149349 energy(sigma->0) = 1087.79416560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 68) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1743735E+02 (-0.6035093E+01) number of electron 135.9999992 magnetization 10.8356129 augmentation part -7.8345456 magnetization 7.8047449 Broyden mixing: rms(total) = 0.25427E+02 rms(broyden)= 0.25427E+02 rms(prec ) = 0.25450E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5152 2.4408 1.7298 1.6396 1.6396 0.8929 0.8929 0.7270 0.9017 0.9017 0.5807 0.5807 0.6040 0.6040 0.6556 0.6556 0.4181 0.4181 0.2619 0.2513 0.2513 0.4797 0.4797 0.5160 0.5160 0.4534 0.3594 0.3594 0.2728 0.2728 0.3599 0.2221 0.2197 0.2197 0.1126 0.1126 0.0624 0.0180 0.0180 0.0243 0.0243 0.0043 0.0002 0.0002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2774.02799970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -119.41764966 PAW double counting = 6400831.44363885 -6400273.49186544 entropy T*S EENTRO = 0.00947576 eigenvalues EBANDS = -672.27996517 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1105.22785621 eV energy without entropy = 1105.21838046 energy(sigma->0) = 1105.22469763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 69) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.4001783E+01 (-0.4510474E+02) number of electron 135.9999987 magnetization 10.8546041 augmentation part -8.8933772 magnetization 8.7799134 Broyden mixing: rms(total) = 0.44608E+03 rms(broyden)= 0.44608E+03 rms(prec ) = 0.44608E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5040 2.4409 1.7300 1.6402 1.6402 0.7267 0.8929 0.8929 0.9026 0.9026 0.5808 0.5808 0.6033 0.6033 0.6553 0.6553 0.4183 0.4183 0.2622 0.2514 0.2514 0.4795 0.4795 0.5160 0.5160 0.4532 0.3595 0.3595 0.2728 0.2728 0.3607 0.2221 0.2198 0.2198 0.1121 0.1121 0.0626 0.0246 0.0246 0.0274 0.0274 0.0027 0.0027 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2773.88764194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -119.82459251 PAW double counting = 6398451.17837463 -6397839.60026749 entropy T*S EENTRO = 0.00645528 eigenvalues EBANDS = -721.63491036 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1109.22963920 eV energy without entropy = 1109.22318392 energy(sigma->0) = 1109.22748744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 70) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.2993506E-01 (-0.2917913E+02) number of electron 135.9999994 magnetization 6.0417691 augmentation part -7.8368020 magnetization 2.2836896 Broyden mixing: rms(total) = 0.24965E+02 rms(broyden)= 0.24965E+02 rms(prec ) = 0.24989E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4877 1.8800 1.5533 1.5533 1.4960 0.9423 0.9423 0.8786 0.5336 0.5336 0.7256 0.7256 0.3895 0.4832 0.4832 0.5772 0.5772 0.5398 0.5398 0.4888 0.4888 0.4004 0.4004 0.2034 0.2034 0.3789 0.3375 0.2682 0.2682 0.1842 0.1842 0.0587 0.0587 0.0584 0.0584 0.0842 0.0137 0.0137 0.0000 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2773.74757774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -120.10380006 PAW double counting = 6390218.34245428 -6389662.24260390 entropy T*S EENTRO = 0.01960156 eigenvalues EBANDS = -666.06059159 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1109.19970413 eV energy without entropy = 1109.18010257 energy(sigma->0) = 1109.19317028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 71) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.1391462E+03 (-0.3289962E+02) number of electron 135.9999993 magnetization 5.7838095 augmentation part -7.7794427 magnetization 4.1143106 Broyden mixing: rms(total) = 0.32392E+02 rms(broyden)= 0.32392E+02 rms(prec ) = 0.32408E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4970 1.8760 1.6453 1.5869 1.5869 1.0612 0.9163 0.9163 0.6198 0.6198 0.7463 0.7463 0.3484 0.2191 0.2191 0.4397 0.4397 0.5848 0.5848 0.4260 0.4260 0.5430 0.5315 0.4654 0.4654 0.4104 0.3302 0.3302 0.3110 0.3110 0.1662 0.1662 0.0556 0.0556 0.0595 0.0595 0.0820 0.0131 0.0131 0.0002 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2739.37022362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -242.02040817 PAW double counting = 5051233.94707406 -5050683.27273553 entropy T*S EENTRO = -0.00526928 eigenvalues EBANDS = -712.21720075 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 970.05345829 eV energy without entropy = 970.05872757 energy(sigma->0) = 970.05521472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 72) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.1439598E+02 (-0.1199352E+02) number of electron 135.9999990 magnetization 5.4338564 augmentation part -7.8168469 magnetization 3.0148685 Broyden mixing: rms(total) = 0.34030E+02 rms(broyden)= 0.34030E+02 rms(prec ) = 0.34042E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5029 2.0929 1.7791 1.4703 1.4703 1.0248 0.7200 0.7200 0.9057 0.9057 0.7628 0.7628 0.2226 0.2226 0.1807 0.6007 0.6007 0.5230 0.5230 0.5224 0.5224 0.5635 0.5338 0.3893 0.3893 0.4208 0.4208 0.2225 0.2225 0.3815 0.2941 0.2286 0.1349 0.1202 0.0565 0.0565 0.0261 0.0261 0.0629 0.0393 0.0001 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2742.10114111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.55382378 PAW double counting = 5093480.93477223 -5092930.25497310 entropy T*S EENTRO = -0.05742505 eigenvalues EBANDS = -709.51018908 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 984.44944170 eV energy without entropy = 984.50686674 energy(sigma->0) = 984.46858338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 73) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1694434E+02 (-0.5075025E+01) number of electron 135.9999992 magnetization 4.1744906 augmentation part -7.8076329 magnetization 2.9201586 Broyden mixing: rms(total) = 0.33428E+02 rms(broyden)= 0.33428E+02 rms(prec ) = 0.33449E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5140 2.2733 1.8932 1.3646 1.3646 1.0056 1.0056 1.0251 0.8313 0.8313 0.5671 0.5671 0.6580 0.6580 0.4611 0.4611 0.2417 0.2109 0.2109 0.5939 0.5939 0.4071 0.4071 0.5048 0.5048 0.5419 0.5144 0.3951 0.3951 0.3388 0.2842 0.2842 0.1666 0.1666 0.0633 0.0633 0.0979 0.0545 0.0545 0.0189 0.0189 0.0001 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2750.51254223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -207.94425750 PAW double counting = 5233634.32378443 -5233083.88047430 entropy T*S EENTRO = 0.00099213 eigenvalues EBANDS = -703.58593856 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1001.39378554 eV energy without entropy = 1001.39279341 energy(sigma->0) = 1001.39345483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 74) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) : 0.7559460E+01 (-0.2108490E+01) number of electron 135.9999991 magnetization 4.1766538 augmentation part -7.8201334 magnetization 1.6401815 Broyden mixing: rms(total) = 0.29057E+02 rms(broyden)= 0.29057E+02 rms(prec ) = 0.29070E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5119 2.3709 1.9025 1.1859 1.1859 0.9817 0.9817 0.8923 0.8923 1.0161 0.5619 0.5619 0.3236 0.3236 0.7091 0.7091 0.1918 0.4892 0.4892 0.5861 0.5861 0.5541 0.5541 0.5082 0.5082 0.3300 0.3300 0.4482 0.4482 0.3865 0.3865 0.2063 0.2063 0.2174 0.0746 0.0746 0.0306 0.0306 0.1042 0.1042 0.0395 0.0395 0.0000 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2763.15686131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -198.93310162 PAW double counting = 5401927.75915689 -5401377.58746060 entropy T*S EENTRO = -0.00837153 eigenvalues EBANDS = -692.11233800 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1008.95324541 eV energy without entropy = 1008.96161694 energy(sigma->0) = 1008.95603592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 75) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.6535616E+00 (-0.6793305E+00) number of electron 135.9999991 magnetization 5.2934714 augmentation part -7.8317510 magnetization 2.4966010 Broyden mixing: rms(total) = 0.29535E+02 rms(broyden)= 0.29535E+02 rms(prec ) = 0.29552E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5014 2.5231 1.8149 1.4003 1.4003 1.0992 1.0992 0.9453 0.7124 0.7124 0.3466 0.5223 0.5223 0.6247 0.5125 0.5125 0.5534 0.5534 0.4868 0.4695 0.4695 0.3441 0.3441 0.1554 0.2863 0.2863 0.2327 0.2327 0.2186 0.1901 0.0850 0.0850 0.0798 0.0837 0.0837 0.0275 0.0196 0.0196 0.0000 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2763.19180170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -198.52654822 PAW double counting = 5357753.85649807 -5357203.76487305 entropy T*S EENTRO = 0.00476414 eigenvalues EBANDS = -693.07057699 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1008.29968383 eV energy without entropy = 1008.29491969 energy(sigma->0) = 1008.29809578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 76) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2846263E+02 (-0.3071123E+01) number of electron 135.9999993 magnetization 5.1409628 augmentation part -7.8073356 magnetization 3.3281890 Broyden mixing: rms(total) = 0.28844E+02 rms(broyden)= 0.28844E+02 rms(prec ) = 0.28856E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4985 2.5000 1.8756 1.3725 1.3725 1.0835 1.0835 1.0099 0.7148 0.7148 0.3516 0.5231 0.5231 0.5811 0.5811 0.6071 0.5856 0.5144 0.5144 0.4916 0.4521 0.3577 0.3577 0.1569 0.2882 0.2882 0.2781 0.2781 0.1974 0.1409 0.1409 0.1026 0.1026 0.0597 0.0968 0.0620 0.0385 0.0385 0.0023 0.0003 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2754.46706521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.95076309 PAW double counting = 5375087.75091406 -5374537.36546941 entropy T*S EENTRO = -0.05391044 eigenvalues EBANDS = -700.06887483 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 979.83705266 eV energy without entropy = 979.89096310 energy(sigma->0) = 979.85502281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 77) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.7352910E+01 (-0.1193407E+01) number of electron 135.9999993 magnetization 5.3965844 augmentation part -7.7789253 magnetization 4.4356074 Broyden mixing: rms(total) = 0.27832E+02 rms(broyden)= 0.27832E+02 rms(prec ) = 0.27847E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5050 2.4998 1.8275 1.3801 1.3801 1.0871 1.0871 0.9237 0.3294 0.7187 0.7187 0.4674 0.4674 0.6720 0.6720 0.5033 0.5033 0.6085 0.5036 0.5036 0.5395 0.5395 0.5081 0.2372 0.2372 0.1069 0.1069 0.3678 0.2984 0.2984 0.2651 0.2651 0.2063 0.0805 0.0805 0.0337 0.0742 0.0517 0.0517 0.0066 0.0002 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2754.00187327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -223.40162862 PAW double counting = 5452334.65803789 -5451784.14471802 entropy T*S EENTRO = -0.04014726 eigenvalues EBANDS = -698.87192938 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 987.18996291 eV energy without entropy = 987.23011017 energy(sigma->0) = 987.20334533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 78) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.3367057E+01 (-0.3942172E+00) number of electron 135.9999994 magnetization 5.3773116 augmentation part -7.7816693 magnetization 3.5296970 Broyden mixing: rms(total) = 0.28850E+02 rms(broyden)= 0.28850E+02 rms(prec ) = 0.28867E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5135 2.4983 1.8038 1.3715 1.3715 1.1624 1.1624 0.7000 0.7000 0.9166 0.7783 0.7783 0.6267 0.6267 0.2958 0.6106 0.6106 0.4946 0.4946 0.2578 0.2578 0.5683 0.5224 0.5224 0.4699 0.4103 0.3615 0.3615 0.2551 0.2551 0.2091 0.1069 0.1069 0.1080 0.1080 0.0573 0.0509 0.0431 0.0182 0.0182 0.0084 0.0002 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2756.16263289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -225.43934181 PAW double counting = 5412574.19721506 -5412023.77213335 entropy T*S EENTRO = 0.00780060 eigenvalues EBANDS = -698.00022370 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 983.82290549 eV energy without entropy = 983.81510489 energy(sigma->0) = 983.82030529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 79) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.6509165E-01 (-0.3180296E-01) number of electron 135.9999994 magnetization 5.2815338 augmentation part -7.7856232 magnetization 3.4622995 Broyden mixing: rms(total) = 0.29044E+02 rms(broyden)= 0.29044E+02 rms(prec ) = 0.29061E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5170 2.5256 1.8580 1.4158 1.4158 1.1830 1.1830 0.8538 0.8538 0.8824 0.7508 0.7508 0.5763 0.5763 0.2786 0.6058 0.6058 0.3029 0.3029 0.5091 0.5091 0.5851 0.5473 0.5188 0.5188 0.3871 0.3871 0.3553 0.2575 0.2575 0.2076 0.0652 0.0591 0.1290 0.1290 0.0731 0.0731 0.0889 0.0889 0.0704 0.0076 0.0032 0.0003 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2756.20900706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -225.37826535 PAW double counting = 5412850.19269246 -5412299.76366101 entropy T*S EENTRO = 0.00738369 eigenvalues EBANDS = -697.95336717 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 983.88799713 eV energy without entropy = 983.88061345 energy(sigma->0) = 983.88553590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 80) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.1075822E+01 (-0.2783870E+00) number of electron 135.9999993 magnetization 3.3386835 augmentation part -7.7882065 magnetization 2.3603450 Broyden mixing: rms(total) = 0.28953E+02 rms(broyden)= 0.28953E+02 rms(prec ) = 0.28970E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4919 2.3760 2.0255 1.3612 1.3612 0.8387 0.8387 0.9882 0.7503 0.7503 0.7371 0.6500 0.6500 0.4632 0.4632 0.2223 0.5596 0.5472 0.5053 0.5053 0.3901 0.3901 0.4009 0.1575 0.1575 0.2891 0.2891 0.2204 0.2204 0.0531 0.0531 0.0543 0.0543 0.1067 0.0843 0.0843 0.0735 0.0047 0.0001 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2753.40660722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -226.45804834 PAW double counting = 5425599.74340855 -5425049.26290475 entropy T*S EENTRO = -0.01840672 eigenvalues EBANDS = -700.77748833 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 982.81217477 eV energy without entropy = 982.83058149 energy(sigma->0) = 982.81831034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 81) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) : 0.7025756E+00 (-0.6260873E+01) number of electron 135.9999993 magnetization 3.1371801 augmentation part -7.7671844 magnetization 4.0564585 Broyden mixing: rms(total) = 0.21813E+02 rms(broyden)= 0.21813E+02 rms(prec ) = 0.21830E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4905 2.3756 2.0270 1.4299 1.3427 0.8173 0.8173 0.7612 0.7612 0.6590 0.6590 0.4372 0.4372 0.6566 0.6566 0.6414 0.6414 0.2328 0.5469 0.5469 0.4082 0.4082 0.3776 0.3776 0.3906 0.2009 0.2009 0.2723 0.2723 0.1848 0.0632 0.0632 0.1184 0.1184 0.0442 0.0442 0.0571 0.0571 0.0046 0.0002 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2745.80370424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -225.43922413 PAW double counting = 5644140.63924689 -5643589.60932414 entropy T*S EENTRO = 0.00560193 eigenvalues EBANDS = -709.27006747 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 983.51475042 eV energy without entropy = 983.50914849 energy(sigma->0) = 983.51288311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 82) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.1308325E+01 (-0.1259074E+01) number of electron 135.9999991 magnetization 2.9471541 augmentation part -7.7450801 magnetization 4.0277324 Broyden mixing: rms(total) = 0.20291E+02 rms(broyden)= 0.20291E+02 rms(prec ) = 0.20311E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4861 2.3041 2.0470 1.4555 1.3684 0.7227 0.7227 0.9638 0.8466 0.3272 0.6915 0.6915 0.4335 0.4335 0.5711 0.5711 0.6473 0.5282 0.5241 0.5241 0.4592 0.4592 0.4023 0.3826 0.3826 0.2946 0.2946 0.2649 0.2649 0.1661 0.0811 0.0811 0.0985 0.0985 0.0462 0.0505 0.0505 0.0967 0.0559 0.0112 0.0002 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2745.05134584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -223.20944039 PAW double counting = 5666964.49903666 -5666413.47537646 entropy T*S EENTRO = 0.01210189 eigenvalues EBANDS = -710.94412191 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 984.82307553 eV energy without entropy = 984.81097364 energy(sigma->0) = 984.81904157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 83) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.8746374E+02 (-0.6747851E+02) number of electron 135.9999990 magnetization 2.9330440 augmentation part -7.5102498 magnetization 4.2028889 Broyden mixing: rms(total) = 0.37997E+03 rms(broyden)= 0.37997E+03 rms(prec ) = 0.37998E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4765 2.1585 2.1585 1.4370 1.4370 0.7922 0.7922 0.9628 0.8478 0.7003 0.7003 0.3000 0.4204 0.4204 0.5900 0.5900 0.6464 0.5292 0.5247 0.5247 0.4527 0.4527 0.3956 0.3558 0.3558 0.2890 0.2890 0.2706 0.2706 0.1568 0.1234 0.1234 0.1073 0.0640 0.0640 0.0595 0.0449 0.0303 0.0303 0.0136 0.0092 0.0001 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2744.51919241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -223.78321409 PAW double counting = 5741770.88248972 -5741221.64656010 entropy T*S EENTRO = -0.00009133 eigenvalues EBANDS = -796.56632144 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 897.35933192 eV energy without entropy = 897.35942325 energy(sigma->0) = 897.35936237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 84) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) : 0.9128569E+02 (-0.6256980E+02) number of electron 135.9999991 magnetization 2.4985008 augmentation part -7.6512969 magnetization 6.6307358 Broyden mixing: rms(total) = 0.29630E+02 rms(broyden)= 0.29629E+02 rms(prec ) = 0.29643E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4691 2.1502 2.1502 1.4529 1.4529 0.7956 0.7956 0.9718 0.8150 0.6877 0.6877 0.5973 0.5973 0.3023 0.4150 0.4150 0.6454 0.4660 0.4660 0.5253 0.5253 0.5068 0.4214 0.3596 0.3596 0.2767 0.2767 0.2727 0.2727 0.1266 0.1266 0.1430 0.1268 0.0835 0.0835 0.0581 0.0503 0.0503 0.0624 0.0624 0.0050 0.0004 0.0003 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2744.75262590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -220.48141487 PAW double counting = 5750833.49217464 -5750282.97786686 entropy T*S EENTRO = -0.01301564 eigenvalues EBANDS = -709.61444870 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 988.64502425 eV energy without entropy = 988.65803989 energy(sigma->0) = 988.64936280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 85) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1742750E+01 (-0.5297182E+01) number of electron 135.9999991 magnetization 1.8368702 augmentation part -7.7321245 magnetization 5.5336951 Broyden mixing: rms(total) = 0.20353E+02 rms(broyden)= 0.20353E+02 rms(prec ) = 0.20380E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4630 2.0309 2.0309 1.6071 1.1924 1.1924 0.7026 0.7026 0.7742 0.7293 0.6675 0.6675 0.5475 0.5475 0.1978 0.3047 0.3047 0.4840 0.4840 0.4472 0.4205 0.2556 0.2556 0.2458 0.2458 0.2955 0.2955 0.2191 0.2191 0.1361 0.1361 0.0472 0.0480 0.0480 0.0093 0.0134 0.0134 0.0011 0.0005 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2743.27967518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -223.02636624 PAW double counting = 5707975.42596697 -5707424.29288359 entropy T*S EENTRO = -0.01284130 eigenvalues EBANDS = -710.90414754 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 986.90227469 eV energy without entropy = 986.91511599 energy(sigma->0) = 986.90655512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 86) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4702676E+03 (-0.3762679E+03) number of electron 135.9999991 magnetization 1.4209474 augmentation part -7.5807308 magnetization 5.9304429 Broyden mixing: rms(total) = 0.73163E+03 rms(broyden)= 0.73163E+03 rms(prec ) = 0.73163E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4551 2.0214 2.0214 1.6008 1.2129 1.2129 0.6981 0.6981 0.7749 0.7749 0.6880 0.6880 0.5365 0.5365 0.1950 0.3010 0.3010 0.4861 0.4861 0.4336 0.4365 0.2518 0.2518 0.2606 0.2606 0.2917 0.2917 0.2135 0.2135 0.1422 0.1422 0.0425 0.0425 0.0489 0.0489 0.0231 0.0231 0.0072 0.0003 0.0003 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2735.63189449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -222.90132663 PAW double counting = 5557816.88187489 -5557268.08460272 entropy T*S EENTRO = -0.00844826 eigenvalues EBANDS = -1186.61317883 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 516.63464553 eV energy without entropy = 516.64309379 energy(sigma->0) = 516.63746161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 87) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.4809011E+03 (-0.1910169E+03) number of electron 135.9999989 magnetization -0.5935064 augmentation part -7.6546659 magnetization 5.0918644 Broyden mixing: rms(total) = 0.20908E+02 rms(broyden)= 0.20906E+02 rms(prec ) = 0.20941E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4669 2.0375 2.0375 1.5210 1.5210 0.9950 0.9950 0.7651 0.7651 0.7229 0.7229 0.6847 0.1874 0.5383 0.5383 0.3347 0.3347 0.5119 0.5119 0.4447 0.4447 0.2671 0.2671 0.4315 0.3111 0.3111 0.2512 0.2512 0.2233 0.1491 0.1491 0.0603 0.0603 0.0592 0.0592 0.0440 0.0440 0.0355 0.0191 0.0003 0.0000 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2738.90931603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -215.32814202 PAW double counting = 5646809.71095119 -5646258.70989042 entropy T*S EENTRO = -0.01954375 eigenvalues EBANDS = -712.20049124 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 997.53578931 eV energy without entropy = 997.55533306 energy(sigma->0) = 997.54230390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 88) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1046227E+02 (-0.7592304E+01) number of electron 135.9999992 magnetization -1.2593724 augmentation part -7.7117857 magnetization 3.9463467 Broyden mixing: rms(total) = 0.17003E+02 rms(broyden)= 0.17003E+02 rms(prec ) = 0.17057E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4742 2.0228 2.0228 1.6131 1.6131 1.0025 1.0025 0.7498 0.7498 0.7697 0.7697 0.7386 0.5535 0.5535 0.5402 0.5402 0.3098 0.3098 0.4679 0.4373 0.4373 0.2957 0.2957 0.4134 0.1454 0.3138 0.3138 0.2231 0.2231 0.2393 0.2009 0.1313 0.0638 0.0638 0.0593 0.0593 0.0443 0.0443 0.0380 0.0167 0.0003 0.0001 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2748.13640964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -219.95562183 PAW double counting = 6366513.79982191 -6365962.66430460 entropy T*S EENTRO = -0.00322004 eigenvalues EBANDS = -708.95896623 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 987.07352115 eV energy without entropy = 987.07674118 energy(sigma->0) = 987.07459449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 89) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.3892922E+01 (-0.2918559E+01) number of electron 135.9999992 magnetization -0.6920893 augmentation part -7.7283407 magnetization 3.9516912 Broyden mixing: rms(total) = 0.16570E+02 rms(broyden)= 0.16570E+02 rms(prec ) = 0.16590E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4755 2.0362 1.8565 1.8565 1.4983 1.0355 1.0355 0.8119 0.8119 0.7242 0.7242 0.7514 0.6245 0.6245 0.5243 0.5243 0.5506 0.3144 0.3144 0.4432 0.4432 0.4309 0.3768 0.3281 0.3281 0.1964 0.1964 0.1215 0.1972 0.1972 0.2406 0.1954 0.1954 0.0981 0.0981 0.0388 0.0388 0.0437 0.0437 0.0377 0.0140 0.0003 0.0003 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2750.51040258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -216.65226034 PAW double counting = 6420976.24758961 -6420425.40809606 entropy T*S EENTRO = -0.01703627 eigenvalues EBANDS = -705.68557305 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 990.96644289 eV energy without entropy = 990.98347916 energy(sigma->0) = 990.97212165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 90) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.1402405E+05 (-0.1257277E+05) number of electron 135.9999998 magnetization 0.1948386 augmentation part -7.0762441 magnetization 26.7900032 Broyden mixing: rms(total) = 0.56710E+03 rms(broyden)= 0.56710E+03 rms(prec ) = 0.56711E+03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4401 2.0431 2.0346 1.3890 1.1111 0.7922 0.7922 0.9200 0.7927 0.7927 0.6604 0.6604 0.2469 0.4405 0.4405 0.4543 0.4543 0.2752 0.2752 0.3951 0.3951 0.3260 0.3173 0.3173 0.2373 0.2373 0.1866 0.1866 0.1660 0.0504 0.0504 0.0648 0.0434 0.0165 0.0165 0.0162 0.0039 0.0002 0.0001 0.0000 0.0000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = 332.90443388 -Hartree energ DENC = -2751.52478905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -226.42376057 PAW double counting = 6321617.35880932 -6321260.77751008 entropy T*S EENTRO = 0.00272382 eigenvalues EBANDS = -14524.71575072 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -13033.08805569 eV energy without entropy = -13033.09077952 energy(sigma->0) = -13033.08896364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 91) --------------------------------------- ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | Error EDDDAV: Call to ZHEGV failed. Returncode = 16 2 16 | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- | | | -----------------------------------------------------------------------------