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 2024.09.26 23:18:57 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 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 N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 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 0.077 0.981 0.642- 2 0.961 0.656 0.781- 3 0.476 0.414 0.435- 4 0.086 0.314 0.772- 5 0.252 0.061 0.491- 6 0.434 0.120 0.837- 7 0.191 0.011 0.817- 8 0.797 0.117 0.585- 20 1.25 9 0.028 0.760 0.331- 10 0.143 0.445 0.390- 11 0.091 0.625 0.306- 12 0.507 0.656 0.176- 13 0.342 0.135 0.398- 14 0.843 0.896 0.813- 15 0.114 0.805 0.059- 16 0.274 0.744 0.339- 17 0.299 0.551 0.737- 18 0.673 0.758 0.833- 19 0.996 0.318 0.536- 20 0.830 0.198 0.635- 8 1.25 21 0.669 0.315 0.465- 22 0.783 0.183 0.370- 23 0.030 0.907 0.752- 24 0.819 0.352 0.779- 25 0.887 0.780 0.689- 26 0.496 0.814 0.740- 27 0.458 0.660 0.737- 28 0.853 0.009 0.350- 29 0.557 0.205 0.314- LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . 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 : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.077042580 0.981158510 0.641620130 0.960827780 0.655714810 0.781230190 0.476294860 0.413559860 0.435131710 0.085522180 0.314490070 0.771860700 0.252419960 0.061070010 0.491478580 0.434311940 0.120480330 0.836513090 0.191170580 0.010666560 0.816701960 0.796513720 0.116680530 0.585340730 0.027913100 0.760244530 0.330716230 0.143326500 0.444914190 0.389562540 0.090826480 0.625360310 0.305840330 0.507320650 0.655874120 0.175835830 0.342140550 0.134939940 0.398435170 0.842542220 0.896107520 0.812829120 0.113871550 0.805488560 0.058724920 0.274399270 0.744295920 0.338689360 0.298501460 0.551294890 0.737340840 0.672869750 0.757998680 0.833245610 0.996125160 0.317619090 0.535947010 0.829899130 0.197973430 0.635012180 0.668664390 0.315034920 0.464539360 0.782962420 0.183351400 0.369751400 0.030423080 0.906520540 0.751932170 0.819245380 0.351826460 0.778893850 0.886546230 0.780459400 0.688622150 0.496443330 0.813854960 0.739550480 0.457607510 0.659655740 0.736608180 0.852756990 0.009451870 0.350009580 0.556797850 0.204672210 0.314448640 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 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 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 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= -0.514E-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 = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 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 = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 15 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 : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.07704258 0.98115851 0.64162013 0.96082778 0.65571481 0.78123019 0.47629486 0.41355986 0.43513171 0.08552218 0.31449007 0.77186070 0.25241996 0.06107001 0.49147858 0.43431194 0.12048033 0.83651309 0.19117058 0.01066656 0.81670196 0.79651372 0.11668053 0.58534073 0.02791310 0.76024453 0.33071623 0.14332650 0.44491419 0.38956254 0.09082648 0.62536031 0.30584033 0.50732065 0.65587412 0.17583583 0.34214055 0.13493994 0.39843517 0.84254222 0.89610752 0.81282912 0.11387155 0.80548856 0.05872492 0.27439927 0.74429592 0.33868936 0.29850146 0.55129489 0.73734084 0.67286975 0.75799868 0.83324561 0.99612516 0.31761909 0.53594701 0.82989913 0.19797343 0.63501218 0.66866439 0.31503492 0.46453936 0.78296242 0.18335140 0.36975140 0.03042308 0.90652054 0.75193217 0.81924538 0.35182646 0.77889385 0.88654623 0.78045940 0.68862215 0.49644333 0.81385496 0.73955048 0.45760751 0.65965574 0.73660818 0.85275699 0.00945187 0.35000958 0.55679785 0.20467221 0.31444864 position of ions in cartesian coordinates (Angst): 1.15563870 11.77390212 7.69944156 14.41241670 7.86857772 9.37476228 7.14442290 4.96271832 5.22158052 1.28283270 3.77388084 9.26232840 3.78629940 0.73284012 5.89774296 6.51467910 1.44576396 10.03815708 2.86755870 0.12799872 9.80042352 11.94770580 1.40016636 7.02408876 0.41869650 9.12293436 3.96859476 2.14989750 5.33897028 4.67475048 1.36239720 7.50432372 3.67008396 7.60980975 7.87048944 2.11002996 5.13210825 1.61927928 4.78122204 12.63813330 10.75329024 9.75394944 1.70807325 9.66586272 0.70469904 4.11598905 8.93155104 4.06427232 4.47752190 6.61553868 8.84809008 10.09304625 9.09598416 9.99894732 14.94187740 3.81142908 6.43136412 12.44848695 2.37568116 7.62014616 10.02996585 3.78041904 5.57447232 11.74443630 2.20021680 4.43701680 0.45634620 10.87824648 9.02318604 12.28868070 4.22191752 9.34672620 13.29819345 9.36551280 8.26346580 7.44664995 9.76625952 8.87460576 6.86411265 7.91586888 8.83929816 12.79135485 0.11342244 4.20011496 8.35196775 2.45606652 3.77338368 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2428 Maximum index for augmentation-charges 4332 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2835655E+03 (-0.1424533E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1265.59189796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52625820 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00907289 eigenvalues EBANDS = -229.00556863 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 283.56553496 eV energy without entropy = 283.55646207 energy(sigma->0) = 283.56251066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2528169E+03 (-0.2446787E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1265.59189796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52625820 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01257124 eigenvalues EBANDS = -481.80081654 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 30.74864292 eV energy without entropy = 30.76121416 energy(sigma->0) = 30.75283334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) :-0.7484083E+02 (-0.6362193E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1265.59189796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52625820 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.04999910 eigenvalues EBANDS = -556.70422105 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.09219126 eV energy without entropy = -44.14219035 energy(sigma->0) = -44.10885762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1330880E+02 (-0.1000159E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1265.59189796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52625820 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.17433922 eigenvalues EBANDS = -569.78867944 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.40098796 eV energy without entropy = -57.22664874 energy(sigma->0) = -57.34287488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1504395E+01 (-0.1426473E+01) number of electron 63.9999946 magnetization augmentation part 0.7936594 magnetization Broyden mixing: rms(total) = 0.26193E+01 rms(broyden)= 0.26180E+01 rms(prec ) = 0.37285E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1265.59189796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52625820 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.15747701 eigenvalues EBANDS = -571.30993690 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90538320 eV energy without entropy = -58.74790620 energy(sigma->0) = -58.85289087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5787838E+02 (-0.6650584E+02) number of electron 64.0000025 magnetization augmentation part -2.1238234 magnetization Broyden mixing: rms(total) = 0.47722E+01 rms(broyden)= 0.47696E+01 rms(prec ) = 0.64799E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3406 0.3406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1411.42991140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.68383406 PAW double counting = 1866.89706732 -1767.64846444 entropy T*S EENTRO = 0.00086411 eigenvalues EBANDS = -490.89543561 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -116.78376560 eV energy without entropy = -116.78462972 energy(sigma->0) = -116.78405364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) : 0.6250702E+02 (-0.6340472E+01) number of electron 63.9999968 magnetization augmentation part -1.0630730 magnetization Broyden mixing: rms(total) = 0.28177E+01 rms(broyden)= 0.28168E+01 rms(prec ) = 0.38499E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2437 0.2437 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1311.41369782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.04094908 PAW double counting = 1724.43825650 -1624.47587381 entropy T*S EENTRO = 0.11193392 eigenvalues EBANDS = -524.58659702 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -54.27674879 eV energy without entropy = -54.38868271 energy(sigma->0) = -54.31406010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.7276959E+01 (-0.3273906E+01) number of electron 63.9999961 magnetization augmentation part -0.8503783 magnetization Broyden mixing: rms(total) = 0.24639E+01 rms(broyden)= 0.24636E+01 rms(prec ) = 0.33941E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2900 0.3589 0.2555 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1306.72753831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.76961007 PAW double counting = 1721.58578481 -1621.58480761 entropy T*S EENTRO = 0.01626147 eigenvalues EBANDS = -521.66738067 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.99978988 eV energy without entropy = -47.01605136 energy(sigma->0) = -47.00521037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.2992759E+01 (-0.5128404E+00) number of electron 63.9999976 magnetization augmentation part -1.1101241 magnetization Broyden mixing: rms(total) = 0.23662E+01 rms(broyden)= 0.23660E+01 rms(prec ) = 0.32503E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3638 0.4226 0.4226 0.3050 0.3050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1309.42304120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.87005124 PAW double counting = 1703.55892319 -1603.59585675 entropy T*S EENTRO = 0.01666195 eigenvalues EBANDS = -516.04204937 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.00703059 eV energy without entropy = -44.02369253 energy(sigma->0) = -44.01258457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.7042140E+00 (-0.7767679E+01) number of electron 64.0000005 magnetization augmentation part -1.0980371 magnetization Broyden mixing: rms(total) = 0.30530E+01 rms(broyden)= 0.30507E+01 rms(prec ) = 0.41411E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3478 0.3751 0.3751 0.4034 0.4034 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1301.16719666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.42101472 PAW double counting = 1640.51245951 -1540.50430122 entropy T*S EENTRO = -0.04902502 eigenvalues EBANDS = -524.53247625 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.71124456 eV energy without entropy = -44.66221954 energy(sigma->0) = -44.69490289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.3280239E+01 (-0.2651898E+01) number of electron 64.0000005 magnetization augmentation part -0.8813596 magnetization Broyden mixing: rms(total) = 0.34554E+01 rms(broyden)= 0.34548E+01 rms(prec ) = 0.47824E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3665 0.5831 0.5831 0.3298 0.3298 0.2255 0.1478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1290.11660275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.87632581 PAW double counting = 1605.93966679 -1505.79175308 entropy T*S EENTRO = 0.03345630 eigenvalues EBANDS = -538.54085703 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -47.99148360 eV energy without entropy = -48.02493990 energy(sigma->0) = -48.00263570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.4704649E+01 (-0.3643374E+01) number of electron 63.9999949 magnetization augmentation part 0.2800737 magnetization Broyden mixing: rms(total) = 0.22184E+01 rms(broyden)= 0.22169E+01 rms(prec ) = 0.31464E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3669 0.8989 0.3309 0.3309 0.3402 0.3402 0.1635 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1283.02310358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.26256539 PAW double counting = 1644.48195396 -1544.26794266 entropy T*S EENTRO = -0.01162458 eigenvalues EBANDS = -540.33696342 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.28683453 eV energy without entropy = -43.27520995 energy(sigma->0) = -43.28295967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.3098280E+01 (-0.1318191E+01) number of electron 63.9999967 magnetization augmentation part 0.0032554 magnetization Broyden mixing: rms(total) = 0.16665E+01 rms(broyden)= 0.16659E+01 rms(prec ) = 0.23537E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3864 1.1600 0.3476 0.3476 0.3496 0.3496 0.1979 0.1979 0.1412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1291.12375087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.58195920 PAW double counting = 1674.99333392 -1574.83762016 entropy T*S EENTRO = -0.12071455 eigenvalues EBANDS = -529.29004289 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.18855500 eV energy without entropy = -40.06784045 energy(sigma->0) = -40.14831682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 659 total energy-change (2. order) : 0.5134615E+00 (-0.5632396E+00) number of electron 64.0000003 magnetization augmentation part -1.2670080 magnetization Broyden mixing: rms(total) = 0.19552E+01 rms(broyden)= 0.19529E+01 rms(prec ) = 0.26969E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3748 1.2380 0.3496 0.3496 0.3557 0.3557 0.3178 0.1446 0.1310 0.1310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1298.50224753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.86128317 PAW double counting = 1702.24589399 -1602.12909677 entropy T*S EENTRO = -0.21056236 eigenvalues EBANDS = -521.54864438 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.67509353 eV energy without entropy = -39.46453117 energy(sigma->0) = -39.60490608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2205846E-02 (-0.3664421E+00) number of electron 63.9999958 magnetization augmentation part -0.5130557 magnetization Broyden mixing: rms(total) = 0.15308E+01 rms(broyden)= 0.15286E+01 rms(prec ) = 0.21472E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3572 1.2655 0.3475 0.3475 0.3723 0.3723 0.3615 0.1480 0.1480 0.1426 0.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1296.19543485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.63152286 PAW double counting = 1709.17892279 -1609.02331845 entropy T*S EENTRO = -0.05216268 eigenvalues EBANDS = -523.82510941 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.67729938 eV energy without entropy = -39.62513670 energy(sigma->0) = -39.65991182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.8183409E-01 (-0.5989724E+00) number of electron 63.9999988 magnetization augmentation part -0.8387941 magnetization Broyden mixing: rms(total) = 0.16738E+01 rms(broyden)= 0.16709E+01 rms(prec ) = 0.23315E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3893 1.3453 0.8671 0.3444 0.3444 0.3031 0.3031 0.3195 0.1429 0.1429 0.1255 0.0443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1297.29660194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.61075294 PAW double counting = 1710.27019312 -1610.13728341 entropy T*S EENTRO = -0.09101318 eigenvalues EBANDS = -522.55979318 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.59546529 eV energy without entropy = -39.50445211 energy(sigma->0) = -39.56512756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3813043E+00 (-0.3115782E+00) number of electron 63.9999965 magnetization augmentation part -0.2764702 magnetization Broyden mixing: rms(total) = 0.93834E+00 rms(broyden)= 0.93621E+00 rms(prec ) = 0.13198E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3954 1.3800 1.0724 0.3430 0.3430 0.3672 0.3178 0.3178 0.1407 0.1407 0.1398 0.1398 0.0425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1293.73861086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.29255189 PAW double counting = 1708.38849355 -1608.21299290 entropy T*S EENTRO = -0.14806037 eigenvalues EBANDS = -525.40382265 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.21416098 eV energy without entropy = -39.06610061 energy(sigma->0) = -39.16480752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 643 total energy-change (2. order) :-0.2807375E+00 (-0.2023571E+00) number of electron 63.9999957 magnetization augmentation part -0.4943589 magnetization Broyden mixing: rms(total) = 0.14155E+01 rms(broyden)= 0.14147E+01 rms(prec ) = 0.19555E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4066 1.6664 0.9916 0.5122 0.3439 0.3439 0.3212 0.3212 0.2461 0.1417 0.1417 0.1313 0.0816 0.0426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1293.82347807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.20942969 PAW double counting = 1715.22867501 -1615.04950748 entropy T*S EENTRO = -0.02978925 eigenvalues EBANDS = -525.63850869 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.49489844 eV energy without entropy = -39.46510919 energy(sigma->0) = -39.48496869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2849133E+00 (-0.1291638E+00) number of electron 63.9999955 magnetization augmentation part -0.3630081 magnetization Broyden mixing: rms(total) = 0.10586E+01 rms(broyden)= 0.10583E+01 rms(prec ) = 0.14645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4220 1.8398 1.0971 0.6062 0.3452 0.3452 0.3158 0.3158 0.3322 0.1421 0.1421 0.1706 0.1303 0.0835 0.0425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1293.11268490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.10232545 PAW double counting = 1712.47559722 -1612.28586111 entropy T*S EENTRO = -0.14059738 eigenvalues EBANDS = -525.85704478 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.20998515 eV energy without entropy = -39.06938777 energy(sigma->0) = -39.16311936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.6257737E-01 (-0.3183644E-01) number of electron 63.9999960 magnetization augmentation part -0.3080619 magnetization Broyden mixing: rms(total) = 0.97966E+00 rms(broyden)= 0.97931E+00 rms(prec ) = 0.13503E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4377 1.9030 1.4113 0.3454 0.3454 0.5014 0.5014 0.3096 0.3096 0.2539 0.1412 0.1412 0.1486 0.1312 0.0792 0.0425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.81770148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.01255602 PAW double counting = 1710.33663969 -1610.15065879 entropy T*S EENTRO = -0.15636103 eigenvalues EBANDS = -525.98016255 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.14740778 eV energy without entropy = -38.99104675 energy(sigma->0) = -39.09528744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.4543020E-02 (-0.9974698E-02) number of electron 63.9999958 magnetization augmentation part -0.2524131 magnetization Broyden mixing: rms(total) = 0.90343E+00 rms(broyden)= 0.90336E+00 rms(prec ) = 0.12675E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4336 2.0302 1.3374 0.5266 0.5266 0.3454 0.3454 0.3173 0.3173 0.2556 0.2419 0.1414 0.1414 0.1607 0.1285 0.0799 0.0425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.33204519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.93661382 PAW double counting = 1707.07923727 -1606.89937750 entropy T*S EENTRO = -0.15054185 eigenvalues EBANDS = -526.39411770 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.15195080 eV energy without entropy = -39.00140895 energy(sigma->0) = -39.10177019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2538280E-01 (-0.7982716E-02) number of electron 63.9999960 magnetization augmentation part -0.2669150 magnetization Broyden mixing: rms(total) = 0.81570E+00 rms(broyden)= 0.81561E+00 rms(prec ) = 0.11326E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4459 2.0742 1.3441 0.6348 0.5515 0.5515 0.3453 0.3453 0.3185 0.3185 0.2751 0.1416 0.1416 0.1613 0.1293 0.1249 0.0797 0.0425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.21447284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.90186458 PAW double counting = 1705.84381352 -1605.66350857 entropy T*S EENTRO = -0.19407724 eigenvalues EBANDS = -526.40846780 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.12656800 eV energy without entropy = -38.93249077 energy(sigma->0) = -39.06187559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.4728838E-01 (-0.9142171E-01) number of electron 63.9999979 magnetization augmentation part -0.5811491 magnetization Broyden mixing: rms(total) = 0.76470E+00 rms(broyden)= 0.76357E+00 rms(prec ) = 0.10411E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4241 2.0857 1.3336 0.5803 0.5803 0.5651 0.3453 0.3453 0.3187 0.3187 0.2873 0.1416 0.1416 0.1610 0.1321 0.1241 0.0797 0.0425 0.0505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1293.08184904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.91101246 PAW double counting = 1702.53607396 -1602.36857638 entropy T*S EENTRO = -0.31502869 eigenvalues EBANDS = -525.36919229 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07927962 eV energy without entropy = -38.76425093 energy(sigma->0) = -38.97427006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) : 0.2256838E-01 (-0.1156241E-02) number of electron 63.9999977 magnetization augmentation part -0.5449967 magnetization Broyden mixing: rms(total) = 0.65170E+00 rms(broyden)= 0.65168E+00 rms(prec ) = 0.89234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4350 2.0739 1.4023 0.6908 0.6908 0.5345 0.3455 0.3455 0.3170 0.3170 0.3289 0.1986 0.1986 0.1417 0.1417 0.1643 0.1255 0.1255 0.0798 0.0425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.94855139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.91019798 PAW double counting = 1702.34128885 -1602.17135726 entropy T*S EENTRO = -0.31415712 eigenvalues EBANDS = -525.48241265 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05671124 eV energy without entropy = -38.74255412 energy(sigma->0) = -38.95199220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) : 0.3720581E-01 (-0.6963214E-02) number of electron 63.9999975 magnetization augmentation part -0.5872198 magnetization Broyden mixing: rms(total) = 0.27891E+00 rms(broyden)= 0.27836E+00 rms(prec ) = 0.38256E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4611 2.0653 1.4629 0.8688 0.8688 0.5128 0.5128 0.3455 0.3455 0.3922 0.3150 0.3150 0.1997 0.1997 0.1417 0.1417 0.1634 0.1245 0.1245 0.0798 0.0425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1293.11706208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.89198240 PAW double counting = 1702.10002667 -1601.92715479 entropy T*S EENTRO = -0.32699956 eigenvalues EBANDS = -525.24857843 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.01950543 eV energy without entropy = -38.69250587 energy(sigma->0) = -38.91050558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.1107114E+00 (-0.5410366E-01) number of electron 63.9999962 magnetization augmentation part -0.4746085 magnetization Broyden mixing: rms(total) = 0.86052E+00 rms(broyden)= 0.85965E+00 rms(prec ) = 0.11747E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4470 1.9229 1.7015 0.7102 0.7102 0.6336 0.6336 0.3455 0.3455 0.3832 0.3150 0.3150 0.2097 0.2097 0.1417 0.1417 0.1596 0.1394 0.1236 0.1236 0.0798 0.0425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.70016072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.82841040 PAW double counting = 1703.30254619 -1603.12223947 entropy T*S EENTRO = -0.20480770 eigenvalues EBANDS = -525.84224585 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.13021679 eV energy without entropy = -38.92540909 energy(sigma->0) = -39.06194755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) : 0.9883272E-01 (-0.2494788E-01) number of electron 63.9999972 magnetization augmentation part -0.5522980 magnetization Broyden mixing: rms(total) = 0.59354E-01 rms(broyden)= 0.55779E-01 rms(prec ) = 0.85792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4795 2.0467 2.0467 0.8600 0.8600 0.6759 0.6759 0.3455 0.3455 0.3536 0.3536 0.3142 0.3142 0.2080 0.2080 0.1417 0.1417 0.1615 0.1304 0.1223 0.1223 0.0798 0.0425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.89696517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.84577605 PAW double counting = 1701.21212432 -1601.03907955 entropy T*S EENTRO = -0.31052090 eigenvalues EBANDS = -525.45099918 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.03138407 eV energy without entropy = -38.72086317 energy(sigma->0) = -38.92787710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 538 total energy-change (2. order) :-0.3928047E-01 (-0.7783214E-02) number of electron 63.9999978 magnetization augmentation part -0.6153656 magnetization Broyden mixing: rms(total) = 0.46400E+00 rms(broyden)= 0.46362E+00 rms(prec ) = 0.62855E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4875 2.1669 2.1669 0.9206 0.9206 0.6529 0.6529 0.3455 0.3455 0.3778 0.3778 0.3133 0.3133 0.2572 0.2572 0.1417 0.1417 0.1997 0.1629 0.1297 0.1226 0.1226 0.0798 0.0425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.72373270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.79930360 PAW double counting = 1698.82891023 -1598.65561304 entropy T*S EENTRO = -0.34058413 eigenvalues EBANDS = -525.58722885 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07066454 eV energy without entropy = -38.73008041 energy(sigma->0) = -38.95713650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 554 total energy-change (2. order) : 0.1489899E-01 (-0.7657846E-02) number of electron 63.9999971 magnetization augmentation part -0.4872977 magnetization Broyden mixing: rms(total) = 0.19402E+00 rms(broyden)= 0.19366E+00 rms(prec ) = 0.27524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4983 2.4404 2.1824 0.8692 0.8692 0.8379 0.5659 0.5659 0.3455 0.3455 0.3479 0.3140 0.3140 0.3051 0.3051 0.2041 0.2041 0.1417 0.1417 0.1629 0.1297 0.1224 0.1224 0.0798 0.0425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.28768873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.76732404 PAW double counting = 1698.70436109 -1598.52465212 entropy T*S EENTRO = -0.30655755 eigenvalues EBANDS = -526.01683262 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05576555 eV energy without entropy = -38.74920800 energy(sigma->0) = -38.95357970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2947610E-02 (-0.4450101E-02) number of electron 63.9999975 magnetization augmentation part -0.6215979 magnetization Broyden mixing: rms(total) = 0.18200E+00 rms(broyden)= 0.18174E+00 rms(prec ) = 0.24935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5188 2.8129 2.0213 1.1703 0.7569 0.7569 0.7698 0.7698 0.3455 0.3455 0.3130 0.3130 0.3308 0.3308 0.3039 0.3039 0.1417 0.1417 0.1910 0.1910 0.1625 0.0425 0.0798 0.1295 0.1224 0.1224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.75941310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77720134 PAW double counting = 1699.65748104 -1599.48148581 entropy T*S EENTRO = -0.33478094 eigenvalues EBANDS = -525.52599604 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05871316 eV energy without entropy = -38.72393222 energy(sigma->0) = -38.94711951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.9054902E-02 (-0.5786088E-02) number of electron 63.9999970 magnetization augmentation part -0.5640767 magnetization Broyden mixing: rms(total) = 0.29362E+00 rms(broyden)= 0.29331E+00 rms(prec ) = 0.40135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5503 3.1589 2.1554 1.4829 0.9297 0.8491 0.8491 0.3455 0.3455 0.4572 0.4572 0.3752 0.3752 0.3125 0.3125 0.3110 0.2498 0.1417 0.1417 0.1987 0.1987 0.1627 0.0425 0.0798 0.1299 0.1225 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.61560807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.76334645 PAW double counting = 1701.16293860 -1600.98246363 entropy T*S EENTRO = -0.29994777 eigenvalues EBANDS = -525.70431399 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06776806 eV energy without entropy = -38.76782029 energy(sigma->0) = -38.96778547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) : 0.7575469E-02 (-0.5120330E-03) number of electron 63.9999970 magnetization augmentation part -0.5292378 magnetization Broyden mixing: rms(total) = 0.22684E+00 rms(broyden)= 0.22681E+00 rms(prec ) = 0.30827E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5712 3.4150 2.3258 1.3787 1.1896 0.8995 0.8995 0.3455 0.3455 0.4656 0.4656 0.4252 0.4252 0.3132 0.3132 0.3261 0.2780 0.2780 0.1417 0.1417 0.1952 0.1952 0.1627 0.0425 0.0798 0.1298 0.1225 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.42306979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75398094 PAW double counting = 1701.19121575 -1601.00970362 entropy T*S EENTRO = -0.29972005 eigenvalues EBANDS = -525.88117617 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06019259 eV energy without entropy = -38.76047254 energy(sigma->0) = -38.96028591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) : 0.2193649E-02 (-0.8879954E-03) number of electron 63.9999971 magnetization augmentation part -0.5423247 magnetization Broyden mixing: rms(total) = 0.82215E-01 rms(broyden)= 0.82071E-01 rms(prec ) = 0.11151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5888 3.6772 2.3113 1.6134 1.0344 1.0344 0.7497 0.7497 0.3455 0.3455 0.4993 0.4993 0.3928 0.3575 0.3575 0.3129 0.3129 0.2790 0.2790 0.1417 0.1417 0.1958 0.1958 0.1627 0.0425 0.0798 0.1298 0.1225 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.43033453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74965354 PAW double counting = 1701.27709490 -1601.09703716 entropy T*S EENTRO = -0.31189717 eigenvalues EBANDS = -525.85375888 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05799894 eV energy without entropy = -38.74610177 energy(sigma->0) = -38.95403322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2967747E-02 (-0.9204988E-03) number of electron 63.9999973 magnetization augmentation part -0.5741870 magnetization Broyden mixing: rms(total) = 0.69056E-01 rms(broyden)= 0.68826E-01 rms(prec ) = 0.93819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6170 3.9917 2.4346 1.7681 1.0539 1.0539 0.8421 0.8421 0.6043 0.3455 0.3455 0.5032 0.5032 0.3808 0.3808 0.3129 0.3129 0.3057 0.3057 0.2705 0.1417 0.1417 0.1959 0.1959 0.1627 0.0425 0.0798 0.1298 0.1225 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.51212975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75313192 PAW double counting = 1701.57076774 -1601.39195465 entropy T*S EENTRO = -0.32636434 eigenvalues EBANDS = -525.76269796 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06096669 eV energy without entropy = -38.73460235 energy(sigma->0) = -38.95217858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 500 total energy-change (2. order) :-0.1459686E-02 (-0.5685727E-03) number of electron 63.9999972 magnetization augmentation part -0.5549481 magnetization Broyden mixing: rms(total) = 0.67457E-01 rms(broyden)= 0.67387E-01 rms(prec ) = 0.92298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6343 4.1431 2.5210 1.9735 1.0736 1.0736 0.8639 0.8639 0.7330 0.3455 0.3455 0.5347 0.4965 0.4965 0.3707 0.3707 0.3129 0.3129 0.2994 0.2994 0.2640 0.1417 0.1417 0.1959 0.1959 0.1627 0.0425 0.0798 0.1298 0.1225 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.48631337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75022946 PAW double counting = 1702.25444012 -1602.07519120 entropy T*S EENTRO = -0.31587935 eigenvalues EBANDS = -525.79799239 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06242638 eV energy without entropy = -38.74654703 energy(sigma->0) = -38.95713326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) : 0.2614826E-03 (-0.4025956E-03) number of electron 63.9999973 magnetization augmentation part -0.5594709 magnetization Broyden mixing: rms(total) = 0.49588E-01 rms(broyden)= 0.49464E-01 rms(prec ) = 0.67441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6543 4.1594 2.6811 1.9524 1.5733 0.9356 0.9356 0.8481 0.8481 0.3455 0.3455 0.5610 0.5610 0.4911 0.4911 0.3684 0.3684 0.3130 0.3130 0.2979 0.2979 0.2619 0.1417 0.1417 0.1959 0.1959 0.1627 0.0425 0.0798 0.1298 0.1225 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.47457612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75062147 PAW double counting = 1702.26248022 -1602.08340026 entropy T*S EENTRO = -0.32268797 eigenvalues EBANDS = -525.80288259 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06216489 eV energy without entropy = -38.73947693 energy(sigma->0) = -38.95460224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.1664319E-03 (-0.1954958E-04) number of electron 63.9999973 magnetization augmentation part -0.5576557 magnetization Broyden mixing: rms(total) = 0.31254E-01 rms(broyden)= 0.31252E-01 rms(prec ) = 0.42480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6880 4.5155 2.6141 2.0449 2.0449 1.1084 1.1084 0.8466 0.8466 0.3455 0.3455 0.6368 0.6368 0.4864 0.4864 0.3130 0.3130 0.3982 0.3666 0.3666 0.2974 0.2974 0.2619 0.1417 0.1417 0.1959 0.1959 0.1627 0.0425 0.0798 0.1298 0.1225 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.48141225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75102756 PAW double counting = 1702.26112118 -1602.08204039 entropy T*S EENTRO = -0.32173842 eigenvalues EBANDS = -525.79756934 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06233133 eV energy without entropy = -38.74059291 energy(sigma->0) = -38.95508519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4589563E-04 (-0.2315510E-05) number of electron 63.9999973 magnetization augmentation part -0.5566726 magnetization Broyden mixing: rms(total) = 0.30238E-01 rms(broyden)= 0.30237E-01 rms(prec ) = 0.41388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7078 4.9312 3.0521 1.9274 1.6875 1.1979 1.1979 0.8529 0.8529 0.8912 0.3455 0.3455 0.5833 0.4901 0.4901 0.5141 0.4430 0.3130 0.3130 0.3683 0.3683 0.2973 0.2973 0.2618 0.1417 0.1417 0.1959 0.1959 0.1627 0.0425 0.0798 0.1298 0.1225 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.48287060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75134060 PAW double counting = 1702.19599452 -1602.01658524 entropy T*S EENTRO = -0.32159618 eigenvalues EBANDS = -525.79694067 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06237722 eV energy without entropy = -38.74078104 energy(sigma->0) = -38.95517850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 352 total energy-change (2. order) : 0.1652318E-04 (-0.2717047E-04) number of electron 63.9999972 magnetization augmentation part -0.5534855 magnetization Broyden mixing: rms(total) = 0.89510E-02 rms(broyden)= 0.89031E-02 rms(prec ) = 0.12509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7148 5.0854 3.0724 1.8346 1.8346 1.2811 1.2811 0.8655 0.8655 0.7001 0.7001 0.3455 0.3455 0.5835 0.5835 0.4902 0.4902 0.3130 0.3130 0.3950 0.3664 0.3664 0.2973 0.2973 0.2618 0.1417 0.1417 0.1959 0.1959 0.0425 0.1627 0.0798 0.1298 0.1225 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.48581592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75203959 PAW double counting = 1702.22488276 -1602.04507195 entropy T*S EENTRO = -0.31973980 eigenvalues EBANDS = -525.79693573 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06236070 eV energy without entropy = -38.74262090 energy(sigma->0) = -38.95578077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.1153614E-03 (-0.1190476E-04) number of electron 63.9999972 magnetization augmentation part -0.5548011 magnetization Broyden mixing: rms(total) = 0.17393E-01 rms(broyden)= 0.17368E-01 rms(prec ) = 0.23587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7324 5.1074 3.0597 1.8867 1.8867 1.3921 1.3921 0.9390 0.9390 0.8770 0.8770 0.6816 0.3455 0.3455 0.4904 0.4904 0.4879 0.4879 0.3130 0.3130 0.3952 0.3675 0.3675 0.2973 0.2973 0.2619 0.1417 0.1417 0.1959 0.1959 0.0425 0.1627 0.0798 0.1298 0.1225 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.49803319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75234670 PAW double counting = 1702.24916727 -1602.06939246 entropy T*S EENTRO = -0.31898851 eigenvalues EBANDS = -525.78585622 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06247606 eV energy without entropy = -38.74348755 energy(sigma->0) = -38.95614656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) : 0.1542993E-04 (-0.9273361E-05) number of electron 63.9999972 magnetization augmentation part -0.5570792 magnetization Broyden mixing: rms(total) = 0.26002E-02 rms(broyden)= 0.25752E-02 rms(prec ) = 0.35417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7570 5.1614 3.1172 2.2880 1.6569 1.6569 1.4651 1.4651 0.8759 0.8759 0.7849 0.7849 0.3455 0.3455 0.4905 0.4905 0.5416 0.5416 0.3130 0.3130 0.4309 0.3675 0.3675 0.3822 0.2973 0.2973 0.2619 0.1417 0.1417 0.1959 0.1959 0.0425 0.1627 0.0798 0.1298 0.1225 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.50149813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75242229 PAW double counting = 1702.20593615 -1602.02626940 entropy T*S EENTRO = -0.32021293 eigenvalues EBANDS = -525.78111897 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06246063 eV energy without entropy = -38.74224770 energy(sigma->0) = -38.95572299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 230 total energy-change (2. order) :-0.2002445E-04 (-0.6220594E-06) number of electron 63.9999972 magnetization augmentation part -0.5568079 magnetization Broyden mixing: rms(total) = 0.19728E-02 rms(broyden)= 0.19630E-02 rms(prec ) = 0.27240E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7805 5.3423 3.2889 2.6951 2.0292 1.5475 1.5475 1.2774 0.8655 0.8655 0.8625 0.8625 0.3455 0.3455 0.5898 0.5898 0.4903 0.4903 0.4541 0.4541 0.3130 0.3130 0.3675 0.3675 0.3821 0.2973 0.2973 0.2619 0.1417 0.1417 0.1959 0.1959 0.0425 0.1627 0.0798 0.1298 0.1225 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.49883397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75223515 PAW double counting = 1702.15927391 -1601.97958623 entropy T*S EENTRO = -0.32037713 eigenvalues EBANDS = -525.78347274 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06248065 eV energy without entropy = -38.74210353 energy(sigma->0) = -38.95568828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 251 total energy-change (2. order) :-0.9569589E-05 (-0.9934640E-06) number of electron 63.9999972 magnetization augmentation part -0.5568079 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.03771108 -Hartree energ DENC = -1292.49768392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75197838 PAW double counting = 1702.13344547 -1601.95374570 entropy T*S EENTRO = -0.31997389 eigenvalues EBANDS = -525.78479093 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06249022 eV energy without entropy = -38.74251634 energy(sigma->0) = -38.95583226 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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-0.34175 -0.04258 Local -763.63052 -1376.65804 -584.87267 -7.30660 108.85298 -8.82358 n-local 165.65558 171.92142 164.18582 3.16334 4.65387 1.43108 augment -33.35576 -34.11686 -32.87876 -0.63098 -0.50819 -0.16036 Kinetic 664.99342 655.66366 661.34717 7.55863 4.50317 4.69801 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -26.2884601 -24.9779608 -27.0829411 4.3824782 6.7171550 0.8390348 in kB -19.4994328 -18.5273716 -20.0887381 3.2506978 4.9824414 0.6223530 external PRESSURE = -19.3718475 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 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-.954E+01 -.139E+02 0.248E-02 0.858E-02 0.239E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.15564 11.77390 7.69944 0.525285 -1.236859 4.751284 14.41242 7.86858 9.37476 -1.064144 1.494811 -1.108425 7.14442 4.96272 5.22158 0.588684 -0.718354 -0.360891 1.28283 3.77388 9.26233 -0.594600 -0.346627 -1.214960 3.78630 0.73284 5.89774 1.382743 0.944250 -1.010137 6.51468 1.44576 10.03816 -0.777453 -0.376586 -0.341467 2.86756 0.12800 9.80042 -1.258525 0.122749 -2.151790 11.94771 1.40017 7.02409 -3.740978 -6.198280 -4.725495 0.41870 9.12293 3.96859 1.894459 -2.008261 -0.843520 2.14990 5.33897 4.67475 -0.234554 0.135396 0.058500 1.36240 7.50432 3.67008 -1.182158 1.788347 0.506177 7.60981 7.87049 2.11003 -0.053700 -0.040897 0.084806 5.13211 1.61928 4.78122 -1.623655 -1.124592 1.466643 12.63813 10.75329 9.75395 -0.103288 -0.840164 -0.689732 1.70807 9.66586 0.70470 -0.160361 0.055034 0.400793 4.11599 8.93155 4.06427 -0.384898 0.209958 0.015445 4.47752 6.61554 8.84809 0.321598 0.087677 0.011562 10.09305 9.09598 9.99895 0.207596 0.371418 -0.109653 14.94188 3.81143 6.43136 0.647443 0.007520 0.987548 12.44849 2.37568 7.62015 3.518350 6.518029 3.480397 10.02997 3.78042 5.57447 0.152133 -0.658262 -0.211123 11.74444 2.20022 4.43702 0.199253 -0.711327 0.998209 0.45635 10.87825 9.02319 1.375586 1.879479 -2.762331 12.28868 4.22192 9.34673 0.340149 -0.073755 -0.047222 13.29819 9.36551 8.26347 0.877268 -0.910581 1.776076 7.44665 9.76626 8.87461 -0.491773 -2.039131 0.095004 6.86411 7.91587 8.83930 0.186196 1.914541 0.034884 12.79135 0.11342 4.20011 -0.377782 1.006623 0.375248 8.35197 2.45607 3.77338 -0.168874 0.747844 0.534170 ----------------------------------------------------------------------------------- total drift: -0.000083 0.010286 -0.013144 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.0624902243 eV energy without entropy= -38.7425163387 energy(sigma->0) = -38.95583226 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.123 1.595 0.001 2.719 2 1.137 1.566 0.000 2.703 3 1.141 1.557 0.000 2.699 4 0.959 0.423 0.001 1.383 5 0.947 0.446 0.010 1.403 6 0.948 0.468 0.000 1.417 7 0.938 0.446 0.004 1.388 8 0.922 0.659 0.059 1.640 9 0.938 0.461 0.009 1.409 10 1.324 2.527 0.000 3.851 11 0.112 0.000 0.000 0.112 12 0.097 0.000 0.000 0.097 13 0.116 0.000 0.000 0.116 14 0.094 0.000 0.000 0.094 15 0.100 0.000 0.000 0.100 16 0.098 0.000 0.000 0.098 17 0.098 0.000 0.000 0.098 18 0.094 0.000 0.000 0.094 19 0.096 0.000 0.000 0.096 20 0.189 0.001 0.000 0.190 21 0.093 0.000 0.000 0.093 22 0.092 0.000 0.000 0.092 23 0.094 0.000 0.000 0.094 24 0.100 0.000 0.000 0.100 25 0.088 0.000 0.000 0.088 26 0.094 0.000 0.000 0.094 27 0.088 0.000 0.000 0.088 28 0.097 0.000 0.000 0.097 29 0.093 0.000 0.000 0.093 -------------------------------------------------- tot 12.31 10.15 0.08 22.54 total amount of memory used by VASP MPI-rank0 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 39.900 User time (sec): 38.050 System time (sec): 1.851 Elapsed time (sec): 40.011 Maximum memory used (kb): 1240208. Average memory used (kb): N/A Minor page faults: 218030 Major page faults: 0 Voluntary context switches: 509