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 23:33:57 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 0.475 0.415 0.435- 4 0.086 0.314 0.771- 5 0.253 0.061 0.491- 6 0.434 0.120 0.836- 7 0.190 0.011 0.817- 8 0.796 0.117 0.585- 20 1.25 9 0.028 0.760 0.331- 10 0.145 0.442 0.390- 11 0.091 0.625 0.305- 12 0.508 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 0.275 0.744 0.339- 17 0.299 0.551 0.737- 18 0.673 0.758 0.833- 19 0.997 0.317 0.536- 20 0.830 0.198 0.635- 8 1.25 21 0.668 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 0.886 0.781 0.689- 26 0.496 0.814 0.740- 27 0.457 0.660 0.737- 28 0.852 0.010 0.350- 29 0.556 0.206 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) 0.077277910 0.981060040 0.641597890 0.960593950 0.655875460 0.781378550 0.475357590 0.414711130 0.435128820 0.086342590 0.313972580 0.771241230 0.252596240 0.060954260 0.491479440 0.434488770 0.120324320 0.836454980 0.190499020 0.011131060 0.816817780 0.796332010 0.116769630 0.585341580 0.027654070 0.760378190 0.330779850 0.145111750 0.442463980 0.389757910 0.091432800 0.625176560 0.305326250 0.507684530 0.655662840 0.176108910 0.342298970 0.134833170 0.398452120 0.842789180 0.896011990 0.812786530 0.114072440 0.805410110 0.058784910 0.274617730 0.744208520 0.338705100 0.298687360 0.551231510 0.737298620 0.673009450 0.757909900 0.833206620 0.996960860 0.317102880 0.536105650 0.829686140 0.198238080 0.634955920 0.667920650 0.315237710 0.464708180 0.782789300 0.183429820 0.369769740 0.030206270 0.906630960 0.751913960 0.819054680 0.351889930 0.778868780 0.886296150 0.780602220 0.688620220 0.496295060 0.813980030 0.739554470 0.457450940 0.659783000 0.736591220 0.852133020 0.010093710 0.350205840 0.555646400 0.205688210 0.314470960 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) 0.07727791 0.98106004 0.64159789 0.96059395 0.65587546 0.78137855 0.47535759 0.41471113 0.43512882 0.08634259 0.31397258 0.77124123 0.25259624 0.06095426 0.49147944 0.43448877 0.12032432 0.83645498 0.19049902 0.01113106 0.81681778 0.79633201 0.11676963 0.58534158 0.02765407 0.76037819 0.33077985 0.14511175 0.44246398 0.38975791 0.09143280 0.62517656 0.30532625 0.50768453 0.65566284 0.17610891 0.34229897 0.13483317 0.39845212 0.84278918 0.89601199 0.81278653 0.11407244 0.80541011 0.05878491 0.27461773 0.74420852 0.33870510 0.29868736 0.55123151 0.73729862 0.67300945 0.75790990 0.83320662 0.99696086 0.31710288 0.53610565 0.82968614 0.19823808 0.63495592 0.66792065 0.31523771 0.46470818 0.78278930 0.18342982 0.36976974 0.03020627 0.90663096 0.75191396 0.81905468 0.35188993 0.77886878 0.88629615 0.78060222 0.68862022 0.49629506 0.81398003 0.73955447 0.45745094 0.65978300 0.73659122 0.85213302 0.01009371 0.35020584 0.55564640 0.20568821 0.31447096 position of ions in cartesian coordinates (Angst): 1.15916865 11.77272048 7.69917468 14.40890925 7.87050552 9.37654260 7.13036385 4.97653356 5.22154584 1.29513885 3.76767096 9.25489476 3.78894360 0.73145112 5.89775328 6.51733155 1.44389184 10.03745976 2.85748530 0.13357272 9.80181336 11.94498015 1.40123556 7.02409896 0.41481105 9.12453828 3.96935820 2.17667625 5.30956776 4.67709492 1.37149200 7.50211872 3.66391500 7.61526795 7.86795408 2.11330692 5.13448455 1.61799804 4.78142544 12.64183770 10.75214388 9.75343836 1.71108660 9.66492132 0.70541892 4.11926595 8.93050224 4.06446120 4.48031040 6.61477812 8.84758344 10.09514175 9.09491880 9.99847944 14.95441290 3.80523456 6.43326780 12.44529210 2.37885696 7.61947104 10.01880975 3.78285252 5.57649816 11.74183950 2.20115784 4.43723688 0.45309405 10.87957152 9.02296752 12.28582020 4.22267916 9.34642536 13.29444225 9.36722664 8.26344264 7.44442590 9.76776036 8.87465364 6.86176410 7.91739600 8.83909464 12.78199530 0.12112452 4.20247008 8.33469600 2.46825852 3.77365152 -------------------------------------------------------------------------------------------------------- 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 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. 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 2429 Maximum index for augmentation-charges 4328 (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) : 0.2834503E+03 (-0.1424548E+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 = -460.19504516 -Hartree energ DENC = -1265.50867069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52007980 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00747217 eigenvalues EBANDS = -229.03887299 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 283.45034468 eV energy without entropy = 283.44287251 energy(sigma->0) = 283.44785395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2527482E+03 (-0.2446114E+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 = -460.19504516 -Hartree energ DENC = -1265.50867069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52007980 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01059321 eigenvalues EBANDS = -481.76896320 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 30.70218909 eV energy without entropy = 30.71278230 energy(sigma->0) = 30.70572016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) :-0.7483514E+02 (-0.6354944E+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 = -460.19504516 -Hartree energ DENC = -1265.50867069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52007980 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.04896897 eigenvalues EBANDS = -556.66366120 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.13294673 eV energy without entropy = -44.18191570 energy(sigma->0) = -44.14926972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1326858E+02 (-0.9966815E+01) 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 = -460.19504516 -Hartree energ DENC = -1265.50867069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52007980 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.17292693 eigenvalues EBANDS = -569.71034604 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.40152747 eV energy without entropy = -57.22860054 energy(sigma->0) = -57.34388516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1507786E+01 (-0.1426598E+01) number of electron 64.0000036 magnetization augmentation part 0.7939240 magnetization Broyden mixing: rms(total) = 0.26204E+01 rms(broyden)= 0.26191E+01 rms(prec ) = 0.37306E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1265.50867069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.52007980 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.15546688 eigenvalues EBANDS = -571.23559247 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90931385 eV energy without entropy = -58.75384697 energy(sigma->0) = -58.85749155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5801984E+02 (-0.6685501E+02) number of electron 63.9999994 magnetization augmentation part -2.1242455 magnetization Broyden mixing: rms(total) = 0.47738E+01 rms(broyden)= 0.47712E+01 rms(prec ) = 0.64827E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3407 0.3407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1411.37001630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.68003848 PAW double counting = 1866.59212911 -1767.34337291 entropy T*S EENTRO = -0.00160675 eigenvalues EBANDS = -490.93726886 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -116.92915096 eV energy without entropy = -116.92754421 energy(sigma->0) = -116.92861537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) : 0.6244361E+02 (-0.6486572E+01) number of electron 64.0000030 magnetization augmentation part -1.0490268 magnetization Broyden mixing: rms(total) = 0.28142E+01 rms(broyden)= 0.28133E+01 rms(prec ) = 0.38474E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2429 0.2429 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1311.32753859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.03430462 PAW double counting = 1723.75493713 -1623.79213867 entropy T*S EENTRO = 0.11364585 eigenvalues EBANDS = -524.71969871 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -54.48554211 eV energy without entropy = -54.59918796 energy(sigma->0) = -54.52342406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.7413503E+01 (-0.3135870E+01) number of electron 64.0000028 magnetization augmentation part -0.8551944 magnetization Broyden mixing: rms(total) = 0.24707E+01 rms(broyden)= 0.24704E+01 rms(prec ) = 0.34031E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2973 0.3626 0.2646 0.2646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1306.77777911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.77119326 PAW double counting = 1721.42876232 -1621.42785326 entropy T*S EENTRO = 0.01579856 eigenvalues EBANDS = -521.53310750 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -47.07203945 eV energy without entropy = -47.08783801 energy(sigma->0) = -47.07730564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.3224472E+01 (-0.5320878E+00) number of electron 64.0000024 magnetization augmentation part -1.1689326 magnetization Broyden mixing: rms(total) = 0.23363E+01 rms(broyden)= 0.23361E+01 rms(prec ) = 0.32028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3855 0.4504 0.4504 0.3206 0.3206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1309.28466665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.85966478 PAW double counting = 1700.28838908 -1600.32793773 entropy T*S EENTRO = -0.05486900 eigenvalues EBANDS = -515.77909384 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.84756709 eV energy without entropy = -43.79269809 energy(sigma->0) = -43.82927742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.1194814E+01 (-0.9066255E+01) number of electron 63.9999990 magnetization augmentation part -0.9245694 magnetization Broyden mixing: rms(total) = 0.31393E+01 rms(broyden)= 0.31366E+01 rms(prec ) = 0.42557E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3794 0.4975 0.4975 0.3329 0.3329 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1295.52030114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.09143874 PAW double counting = 1620.67770714 -1520.61918875 entropy T*S EENTRO = 0.02483334 eigenvalues EBANDS = -530.14781655 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -45.04238095 eV energy without entropy = -45.06721430 energy(sigma->0) = -45.05065873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.1201504E+01 (-0.1836872E+01) number of electron 64.0000004 magnetization augmentation part -0.6452503 magnetization Broyden mixing: rms(total) = 0.30571E+01 rms(broyden)= 0.30563E+01 rms(prec ) = 0.42605E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3660 0.5723 0.5723 0.3195 0.3195 0.2062 0.2062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1285.79811198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.57133732 PAW double counting = 1605.28883975 -1505.08173400 entropy T*S EENTRO = 0.07004830 eigenvalues EBANDS = -540.74521051 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.24388484 eV energy without entropy = -46.31393314 energy(sigma->0) = -46.26723427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.1898783E+01 (-0.1345020E+01) number of electron 64.0000021 magnetization augmentation part 0.2816061 magnetization Broyden mixing: rms(total) = 0.22488E+01 rms(broyden)= 0.22475E+01 rms(prec ) = 0.31787E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3699 0.8806 0.3176 0.3176 0.3400 0.3400 0.1969 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1283.45501654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.28958352 PAW double counting = 1637.58004509 -1537.36830074 entropy T*S EENTRO = -0.01767061 eigenvalues EBANDS = -540.82468911 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.34510211 eV energy without entropy = -44.32743151 energy(sigma->0) = -44.33921191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) : 0.2403435E+01 (-0.7899733E+00) number of electron 63.9999994 magnetization augmentation part -0.6994828 magnetization Broyden mixing: rms(total) = 0.30830E+01 rms(broyden)= 0.30821E+01 rms(prec ) = 0.41867E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3781 1.1022 0.3453 0.3453 0.3468 0.3468 0.2915 0.1495 0.0977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1291.93340478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.62112063 PAW double counting = 1662.55916414 -1562.41615908 entropy T*S EENTRO = -0.01919614 eigenvalues EBANDS = -530.20413769 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -41.94166664 eV energy without entropy = -41.92247050 energy(sigma->0) = -41.93526793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.2345998E+01 (-0.3860821E+00) number of electron 64.0000017 magnetization augmentation part -0.3068258 magnetization Broyden mixing: rms(total) = 0.13501E+01 rms(broyden)= 0.13477E+01 rms(prec ) = 0.18527E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3689 1.2176 0.3593 0.3593 0.3550 0.3550 0.3071 0.1458 0.1458 0.0751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1293.87698370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.70762060 PAW double counting = 1683.47323105 -1583.32148436 entropy T*S EENTRO = -0.20320397 eigenvalues EBANDS = -525.82579407 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.59566819 eV energy without entropy = -39.39246421 energy(sigma->0) = -39.52793353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) :-0.5241969E+00 (-0.4633923E+00) number of electron 64.0000008 magnetization augmentation part -1.0380283 magnetization Broyden mixing: rms(total) = 0.21956E+01 rms(broyden)= 0.21939E+01 rms(prec ) = 0.30319E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3408 1.2499 0.3632 0.3632 0.3477 0.3477 0.2921 0.1437 0.1437 0.1014 0.0552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1297.95376214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.78047883 PAW double counting = 1701.90648259 -1601.78430253 entropy T*S EENTRO = -0.04580424 eigenvalues EBANDS = -522.47390384 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.11986505 eV energy without entropy = -40.07406081 energy(sigma->0) = -40.10459697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) : 0.5185426E-01 (-0.3554490E+00) number of electron 64.0000029 magnetization augmentation part -0.8437246 magnetization Broyden mixing: rms(total) = 0.19632E+01 rms(broyden)= 0.19608E+01 rms(prec ) = 0.27100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3651 1.3563 0.3422 0.3422 0.4792 0.4792 0.2868 0.2868 0.1545 0.1545 0.0906 0.0439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1298.96009461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.76550295 PAW double counting = 1716.18598659 -1616.06169304 entropy T*S EENTRO = 0.09822324 eigenvalues EBANDS = -521.54688220 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.06801079 eV energy without entropy = -40.16623404 energy(sigma->0) = -40.10075188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 561 total energy-change (2. order) : 0.9126054E+00 (-0.2434530E+00) number of electron 64.0000029 magnetization augmentation part -0.4216893 magnetization Broyden mixing: rms(total) = 0.70489E+00 rms(broyden)= 0.70173E+00 rms(prec ) = 0.97108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3881 1.5609 0.7610 0.3423 0.3423 0.4189 0.3145 0.3145 0.1806 0.1467 0.1467 0.0838 0.0449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1295.57940952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.50747775 PAW double counting = 1707.21938607 -1607.06457321 entropy T*S EENTRO = -0.18618957 eigenvalues EBANDS = -523.50304321 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.15540541 eV energy without entropy = -38.96921584 energy(sigma->0) = -39.09334222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) :-0.4513172E-01 (-0.1042475E+00) number of electron 64.0000029 magnetization augmentation part -0.3185583 magnetization Broyden mixing: rms(total) = 0.10436E+01 rms(broyden)= 0.10431E+01 rms(prec ) = 0.14477E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3928 1.5539 0.9401 0.3428 0.3428 0.3493 0.3493 0.3140 0.3140 0.1759 0.1468 0.1468 0.0854 0.0446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1293.73021193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.26660415 PAW double counting = 1711.17806619 -1610.99704736 entropy T*S EENTRO = -0.13047436 eigenvalues EBANDS = -525.23842009 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.20053712 eV energy without entropy = -39.07006276 energy(sigma->0) = -39.15704567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.1324173E+00 (-0.5049187E-01) number of electron 64.0000031 magnetization augmentation part -0.3497164 magnetization Broyden mixing: rms(total) = 0.10852E+01 rms(broyden)= 0.10850E+01 rms(prec ) = 0.14752E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4369 1.5207 1.5207 0.4930 0.4930 0.3449 0.3449 0.3179 0.3179 0.2054 0.1494 0.1494 0.1296 0.0846 0.0446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.96301604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.15625994 PAW double counting = 1711.33798370 -1611.15285415 entropy T*S EENTRO = -0.16233622 eigenvalues EBANDS = -525.99993793 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.33295442 eV energy without entropy = -39.17061820 energy(sigma->0) = -39.27884234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2656039E-01 (-0.1435014E+00) number of electron 64.0000027 magnetization augmentation part -0.1574326 magnetization Broyden mixing: rms(total) = 0.12196E+01 rms(broyden)= 0.12187E+01 rms(prec ) = 0.17244E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4333 1.9005 1.2857 0.3444 0.3444 0.5208 0.3839 0.3839 0.3147 0.3147 0.1475 0.1475 0.1640 0.1187 0.0848 0.0446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.07571210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.98002443 PAW double counting = 1701.43378474 -1601.25898948 entropy T*S EENTRO = -0.12517967 eigenvalues EBANDS = -526.76438901 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.35951481 eV energy without entropy = -39.23433514 energy(sigma->0) = -39.31778825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 530 total energy-change (2. order) : 0.1896784E+00 (-0.5261725E-01) number of electron 64.0000016 magnetization augmentation part -0.4247281 magnetization Broyden mixing: rms(total) = 0.97281E+00 rms(broyden)= 0.97251E+00 rms(prec ) = 0.13617E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4249 2.0508 1.0850 0.5476 0.5476 0.3441 0.3441 0.4031 0.3152 0.3152 0.1801 0.1450 0.1450 0.1321 0.1147 0.0847 0.0446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.86838356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.01377277 PAW double counting = 1702.47178338 -1602.30361229 entropy T*S EENTRO = -0.22356204 eigenvalues EBANDS = -525.71078092 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.16983638 eV energy without entropy = -38.94627434 energy(sigma->0) = -39.09531570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.2555597E-01 (-0.7082458E-01) number of electron 64.0000027 magnetization augmentation part -0.2284466 magnetization Broyden mixing: rms(total) = 0.89601E+00 rms(broyden)= 0.89572E+00 rms(prec ) = 0.12513E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4281 2.0630 1.2288 0.6160 0.6160 0.3440 0.3440 0.3816 0.3207 0.3207 0.2094 0.1465 0.1465 0.1747 0.1333 0.0849 0.1026 0.0446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.15264432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.96355884 PAW double counting = 1704.16253033 -1603.97992515 entropy T*S EENTRO = -0.20398991 eigenvalues EBANDS = -526.38475648 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.14428041 eV energy without entropy = -38.94029050 energy(sigma->0) = -39.07628377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) : 0.4907377E-01 (-0.1908584E-01) number of electron 64.0000029 magnetization augmentation part -0.3032881 magnetization Broyden mixing: rms(total) = 0.76385E+00 rms(broyden)= 0.76355E+00 rms(prec ) = 0.10523E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4375 2.0080 1.5057 0.6208 0.6208 0.3440 0.3440 0.4628 0.3159 0.3159 0.3510 0.1939 0.1463 0.1463 0.1524 0.1185 0.0848 0.0988 0.0446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.27247525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.94241489 PAW double counting = 1705.26949062 -1605.09083064 entropy T*S EENTRO = -0.21378201 eigenvalues EBANDS = -526.18097052 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.09520664 eV energy without entropy = -38.88142463 energy(sigma->0) = -39.02394597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.5079125E-01 (-0.6775721E-01) number of electron 64.0000017 magnetization augmentation part -0.6171584 magnetization Broyden mixing: rms(total) = 0.50184E+00 rms(broyden)= 0.50070E+00 rms(prec ) = 0.69130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4427 1.8809 1.8809 0.6844 0.6844 0.3440 0.3440 0.4450 0.3818 0.3161 0.3161 0.2049 0.1462 0.1462 0.1469 0.1469 0.0446 0.0848 0.1137 0.1005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1293.30772768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.92311517 PAW double counting = 1702.82044681 -1602.66123571 entropy T*S EENTRO = -0.33788888 eigenvalues EBANDS = -524.93207137 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04441539 eV energy without entropy = -38.70652651 energy(sigma->0) = -38.93178576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.1775753E-01 (-0.3428463E-02) number of electron 64.0000015 magnetization augmentation part -0.6462577 magnetization Broyden mixing: rms(total) = 0.59547E+00 rms(broyden)= 0.59535E+00 rms(prec ) = 0.80639E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4387 2.0023 1.7882 0.7717 0.7717 0.3440 0.3440 0.3175 0.3175 0.3909 0.3494 0.2438 0.1702 0.1702 0.1449 0.1449 0.1573 0.0446 0.1168 0.0848 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1293.21137188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.88611558 PAW double counting = 1701.44748797 -1601.28865170 entropy T*S EENTRO = -0.33402510 eigenvalues EBANDS = -525.01267406 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06217292 eV energy without entropy = -38.72814782 energy(sigma->0) = -38.95083122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 667 total energy-change (2. order) : 0.3894556E-02 (-0.9780342E-03) number of electron 64.0000016 magnetization augmentation part -0.5993214 magnetization Broyden mixing: rms(total) = 0.57484E+00 rms(broyden)= 0.57482E+00 rms(prec ) = 0.78545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4581 2.1406 1.6950 0.8676 0.8676 0.3441 0.3441 0.4515 0.4230 0.4230 0.3176 0.3176 0.2947 0.1990 0.1459 0.1459 0.1625 0.1376 0.0446 0.0848 0.1141 0.0988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.88223407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.85786511 PAW double counting = 1700.24692195 -1600.08177274 entropy T*S EENTRO = -0.32762272 eigenvalues EBANDS = -525.32238218 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05827837 eV energy without entropy = -38.73065565 energy(sigma->0) = -38.94907080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.1306595E-01 (-0.1242259E-01) number of electron 64.0000018 magnetization augmentation part -0.6651891 magnetization Broyden mixing: rms(total) = 0.30133E+00 rms(broyden)= 0.30058E+00 rms(prec ) = 0.41577E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4856 2.3584 1.7069 1.1127 1.1127 0.3440 0.3440 0.5236 0.5236 0.3175 0.3175 0.3521 0.2936 0.2211 0.2211 0.1459 0.1459 0.1629 0.0446 0.1357 0.0848 0.1145 0.0986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1293.07916840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.83970525 PAW double counting = 1700.94317831 -1600.77372634 entropy T*S EENTRO = -0.33845678 eigenvalues EBANDS = -525.08769074 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04521242 eV energy without entropy = -38.70675565 energy(sigma->0) = -38.93239350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) :-0.2462640E-01 (-0.1750973E-01) number of electron 64.0000024 magnetization augmentation part -0.5131138 magnetization Broyden mixing: rms(total) = 0.46687E+00 rms(broyden)= 0.46644E+00 rms(prec ) = 0.63841E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4828 2.4627 1.7537 1.0649 1.0649 0.3440 0.3440 0.5349 0.5349 0.4171 0.3182 0.3182 0.3114 0.3114 0.1459 0.1459 0.1935 0.1935 0.1647 0.0446 0.1380 0.0848 0.1145 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.42076823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77339772 PAW double counting = 1700.32469305 -1600.14216546 entropy T*S EENTRO = -0.27488987 eigenvalues EBANDS = -525.78105232 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06983882 eV energy without entropy = -38.79494896 energy(sigma->0) = -38.97820887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1014948E-01 (-0.7030508E-03) number of electron 64.0000024 magnetization augmentation part -0.5204900 magnetization Broyden mixing: rms(total) = 0.38057E+00 rms(broyden)= 0.38056E+00 rms(prec ) = 0.51843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5120 2.6643 2.0612 1.2088 0.8650 0.8650 0.3440 0.3440 0.4779 0.4273 0.4273 0.3989 0.3174 0.3174 0.2651 0.1459 0.1459 0.1845 0.1845 0.1630 0.0446 0.1366 0.0848 0.1145 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.36969977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.76052916 PAW double counting = 1700.06711810 -1599.88360496 entropy T*S EENTRO = -0.28626964 eigenvalues EBANDS = -525.79870851 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05968934 eV energy without entropy = -38.77341970 energy(sigma->0) = -38.96426613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) : 0.1123371E-01 (-0.8424432E-02) number of electron 64.0000020 magnetization augmentation part -0.5530494 magnetization Broyden mixing: rms(total) = 0.11513E+00 rms(broyden)= 0.11399E+00 rms(prec ) = 0.15803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5199 2.8963 2.1931 1.0239 1.0239 0.5991 0.5991 0.5241 0.5241 0.3441 0.3441 0.3174 0.3174 0.3648 0.3648 0.2572 0.1459 0.1459 0.1851 0.1851 0.1628 0.0446 0.1367 0.0848 0.1145 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.34807230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75327620 PAW double counting = 1698.89901799 -1598.71805400 entropy T*S EENTRO = -0.32314932 eigenvalues EBANDS = -525.76242048 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04845563 eV energy without entropy = -38.72530631 energy(sigma->0) = -38.94073919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.4403348E-01 (-0.1618722E-01) number of electron 64.0000025 magnetization augmentation part -0.5387932 magnetization Broyden mixing: rms(total) = 0.57327E+00 rms(broyden)= 0.57290E+00 rms(prec ) = 0.78594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5474 3.0597 2.1995 1.4374 0.9610 0.9610 0.6733 0.5818 0.3440 0.3440 0.4124 0.4124 0.3175 0.3175 0.3442 0.3442 0.1459 0.1459 0.2147 0.1873 0.1873 0.1611 0.0446 0.1366 0.0848 0.1145 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.41402186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74218273 PAW double counting = 1700.51616049 -1600.33405558 entropy T*S EENTRO = -0.26345642 eigenvalues EBANDS = -525.79024475 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.09248911 eV energy without entropy = -38.82903269 energy(sigma->0) = -39.00467031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.4446159E-01 (-0.1022019E-01) number of electron 64.0000020 magnetization augmentation part -0.6043554 magnetization Broyden mixing: rms(total) = 0.13079E+00 rms(broyden)= 0.13004E+00 rms(prec ) = 0.18328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5761 3.2544 2.5026 1.5735 0.9747 0.9246 0.9246 0.6544 0.3440 0.3440 0.4069 0.4069 0.3176 0.3176 0.3650 0.3650 0.3668 0.1459 0.1459 0.1998 0.1896 0.1896 0.1613 0.0446 0.1366 0.0848 0.1145 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.53595117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75944995 PAW double counting = 1700.27632762 -1600.09750469 entropy T*S EENTRO = -0.32639264 eigenvalues EBANDS = -525.57490287 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.04802752 eV energy without entropy = -38.72163487 energy(sigma->0) = -38.93922997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) :-0.8525396E-02 (-0.2183963E-02) number of electron 64.0000021 magnetization augmentation part -0.5293699 magnetization Broyden mixing: rms(total) = 0.85794E-01 rms(broyden)= 0.85543E-01 rms(prec ) = 0.11850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5960 3.5927 2.2604 1.9757 1.0875 0.9560 0.9560 0.3440 0.3440 0.5795 0.5795 0.4036 0.4036 0.3175 0.3175 0.3660 0.3477 0.3477 0.1459 0.1459 0.1973 0.1896 0.1896 0.1612 0.0446 0.1366 0.0848 0.1145 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.26214125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73700704 PAW double counting = 1700.38509562 -1600.20407358 entropy T*S EENTRO = -0.31012825 eigenvalues EBANDS = -525.85325877 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05655291 eV energy without entropy = -38.74642466 energy(sigma->0) = -38.95317683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 555 total energy-change (2. order) :-0.2826136E-02 (-0.1533430E-03) number of electron 64.0000021 magnetization augmentation part -0.5225995 magnetization Broyden mixing: rms(total) = 0.87598E-01 rms(broyden)= 0.87547E-01 rms(prec ) = 0.12245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6054 3.7460 2.3292 1.9169 1.1574 0.9724 0.9724 0.7565 0.3440 0.3440 0.4641 0.4641 0.4062 0.4062 0.4192 0.3175 0.3175 0.3564 0.3564 0.1459 0.1459 0.1977 0.1898 0.1898 0.0446 0.1612 0.1366 0.0848 0.1145 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.20871380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.73233425 PAW double counting = 1700.27156172 -1600.08949712 entropy T*S EENTRO = -0.31318877 eigenvalues EBANDS = -525.90282160 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05937905 eV energy without entropy = -38.74619028 energy(sigma->0) = -38.95498279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.9069128E-03 (-0.6904638E-03) number of electron 64.0000020 magnetization augmentation part -0.5704818 magnetization Broyden mixing: rms(total) = 0.36739E-01 rms(broyden)= 0.36577E-01 rms(prec ) = 0.50504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6336 4.1029 2.5301 1.9314 1.1210 1.1210 1.0040 1.0040 0.3440 0.3440 0.5195 0.4765 0.4765 0.4103 0.4103 0.3175 0.3175 0.3597 0.3597 0.3491 0.1459 0.1459 0.1978 0.1899 0.1899 0.0446 0.1612 0.1366 0.0848 0.1145 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.40809920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74303156 PAW double counting = 1700.79561754 -1600.61585044 entropy T*S EENTRO = -0.32417294 eigenvalues EBANDS = -525.69994493 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05847214 eV energy without entropy = -38.73429920 energy(sigma->0) = -38.95041449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.1107840E-02 (-0.2028216E-03) number of electron 64.0000021 magnetization augmentation part -0.5628679 magnetization Broyden mixing: rms(total) = 0.64227E-01 rms(broyden)= 0.64182E-01 rms(prec ) = 0.88951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6587 4.2968 2.8458 1.9444 1.4592 1.0468 1.0468 0.7735 0.7735 0.3440 0.3440 0.5922 0.4576 0.4576 0.4111 0.4111 0.3175 0.3175 0.3938 0.3388 0.3388 0.1459 0.1459 0.1979 0.1899 0.1899 0.0446 0.1612 0.1366 0.0848 0.1145 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.41249563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74364957 PAW double counting = 1701.29622476 -1601.11614799 entropy T*S EENTRO = -0.31833087 eigenvalues EBANDS = -525.70342610 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05957998 eV energy without entropy = -38.74124911 energy(sigma->0) = -38.95346969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.5749203E-03 (-0.1626592E-03) number of electron 64.0000020 magnetization augmentation part -0.5599279 magnetization Broyden mixing: rms(total) = 0.15602E-01 rms(broyden)= 0.15462E-01 rms(prec ) = 0.21239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6810 4.4590 2.8752 1.9278 1.6337 1.0930 1.0930 0.9645 0.9645 0.3440 0.3440 0.5624 0.5624 0.4673 0.4673 0.4113 0.4113 0.3175 0.3175 0.3809 0.3429 0.3429 0.1459 0.1459 0.1978 0.1899 0.1899 0.0446 0.1612 0.1366 0.1145 0.0987 0.0848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.39074351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74283762 PAW double counting = 1701.27741880 -1601.09732590 entropy T*S EENTRO = -0.32135883 eigenvalues EBANDS = -525.72077952 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05900506 eV energy without entropy = -38.73764623 energy(sigma->0) = -38.95188545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 441 total energy-change (2. order) :-0.4269484E-03 (-0.1987533E-04) number of electron 64.0000020 magnetization augmentation part -0.5539986 magnetization Broyden mixing: rms(total) = 0.29139E-01 rms(broyden)= 0.29112E-01 rms(prec ) = 0.40197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6925 4.6863 2.8210 1.9772 1.9772 1.2420 0.9414 0.9414 0.8206 0.6835 0.6835 0.3440 0.3440 0.4583 0.4583 0.4116 0.4116 0.4431 0.3175 0.3175 0.3749 0.3446 0.3446 0.1459 0.1459 0.1978 0.1899 0.1899 0.0446 0.1612 0.1366 0.1145 0.0848 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.35990691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74108726 PAW double counting = 1701.15166642 -1600.97096414 entropy T*S EENTRO = -0.32140493 eigenvalues EBANDS = -525.75085598 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05943201 eV energy without entropy = -38.73802708 energy(sigma->0) = -38.95229703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 310 total energy-change (2. order) : 0.2759232E-05 (-0.9149171E-05) number of electron 64.0000020 magnetization augmentation part -0.5539986 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -460.19504516 -Hartree energ DENC = -1292.37566970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.74181955 PAW double counting = 1701.12656862 -1600.94585499 entropy T*S EENTRO = -0.32254171 eigenvalues EBANDS = -525.73469729 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05942925 eV energy without entropy = -38.73688754 energy(sigma->0) = -38.95191535 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8430 2 -74.0348 3 -74.1537 4 -96.2349 5 -95.8685 6 -96.0852 7 -95.5584 8 -94.7950 9 -95.7363 10 -79.0063 11 -39.8979 12 -40.6873 13 -39.8694 14 -40.7873 15 -40.0299 16 -40.3435 17 -40.3533 18 -40.8569 19 -40.3634 20 -42.8883 21 -40.7748 22 -40.9474 23 -40.9437 24 -40.3250 25 -41.0089 26 -40.7540 27 -41.0351 28 -40.6230 29 -41.0145 E-fermi : -4.8672 XC(G=0): -3.1436 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.7465 2.00000 2 -16.5873 2.00000 3 -16.3738 2.00000 4 -16.3491 2.00000 5 -12.9927 2.00000 6 -11.7478 2.00000 7 -11.6447 2.00000 8 -11.5806 2.00000 9 -11.5449 2.00000 10 -10.9927 2.00000 11 -7.2860 2.00000 12 -7.1887 2.00000 13 -6.5783 2.00000 14 -6.5114 2.00000 15 -6.4251 2.00000 16 -6.3463 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.0594292476 eV energy without entropy= -38.7368875407 energy(sigma->0) = -38.95191535 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.575 0.000 2.713 3 1.142 1.581 0.000 2.723 4 0.959 0.423 0.001 1.382 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 0.658 0.058 1.639 9 0.939 0.460 0.009 1.407 10 1.324 2.500 0.000 3.824 11 0.111 0.000 0.000 0.112 12 0.096 0.000 0.000 0.096 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 0.188 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 0.092 0.000 0.000 0.092 -------------------------------------------------- tot 12.31 10.15 0.08 22.55 total amount of memory used by VASP MPI-rank0 411354. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3187. 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): 36.617 User time (sec): 34.819 System time (sec): 1.799 Elapsed time (sec): 36.720 Maximum memory used (kb): 1220540. Average memory used (kb): N/A Minor page faults: 211211 Major page faults: 0 Voluntary context switches: 481