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 2024.09.30 01:16:54 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 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 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 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 = 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 = 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 = 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 O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.220 0.490- 6 1.64 5 1.64 2 0.562 0.460 0.401- 8 1.64 6 1.64 3 0.328 0.351 0.678- 5 1.65 7 1.65 4 0.370 0.583 0.545- 7 1.64 8 1.65 5 0.332 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.603 0.307 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.299 0.513 0.676- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.506 0.604 0.453- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.329 0.099 0.662- 5 1.48 10 0.218 0.227 0.483- 5 1.49 11 0.663 0.243 0.325- 6 1.48 12 0.698 0.314 0.560- 6 1.49 13 0.153 0.539 0.666- 7 1.49 14 0.357 0.570 0.801- 7 1.49 15 0.333 0.851 0.419- 18 0.76 16 0.474 0.683 0.332- 8 1.48 17 0.609 0.672 0.536- 8 1.49 18 0.305 0.816 0.480- 15 0.76 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471394840 0.219991920 0.489839790 0.562456140 0.459748290 0.401432730 0.327874200 0.351069600 0.677880690 0.370281660 0.582673300 0.544936340 0.332374170 0.220645670 0.577652820 0.603046590 0.306887440 0.444953530 0.299165130 0.513156980 0.675907000 0.505540310 0.604333840 0.453428840 0.329169620 0.099168460 0.662131400 0.217668570 0.227385110 0.483331640 0.663293090 0.243115450 0.325337730 0.697994290 0.313872560 0.559595700 0.152710570 0.538654750 0.665882800 0.356619650 0.570045960 0.800874130 0.332905980 0.851172990 0.419315140 0.473784790 0.682721390 0.331999830 0.608747660 0.672009400 0.536268400 0.305058880 0.815864850 0.480289440 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.47139484 0.21999192 0.48983979 0.56245614 0.45974829 0.40143273 0.32787420 0.35106960 0.67788069 0.37028166 0.58267330 0.54493634 0.33237417 0.22064567 0.57765282 0.60304659 0.30688744 0.44495353 0.29916513 0.51315698 0.67590700 0.50554031 0.60433384 0.45342884 0.32916962 0.09916846 0.66213140 0.21766857 0.22738511 0.48333164 0.66329309 0.24311545 0.32533773 0.69799429 0.31387256 0.55959570 0.15271057 0.53865475 0.66588280 0.35661965 0.57004596 0.80087413 0.33290598 0.85117299 0.41931514 0.47378479 0.68272139 0.33199983 0.60874766 0.67200940 0.53626840 0.30505888 0.81586485 0.48028944 position of ions in cartesian coordinates (Angst): 4.71394840 2.19991920 4.89839790 5.62456140 4.59748290 4.01432730 3.27874200 3.51069600 6.77880690 3.70281660 5.82673300 5.44936340 3.32374170 2.20645670 5.77652820 6.03046590 3.06887440 4.44953530 2.99165130 5.13156980 6.75907000 5.05540310 6.04333840 4.53428840 3.29169620 0.99168460 6.62131400 2.17668570 2.27385110 4.83331640 6.63293090 2.43115450 3.25337730 6.97994290 3.13872560 5.59595700 1.52710570 5.38654750 6.65882800 3.56619650 5.70045960 8.00874130 3.32905980 8.51172990 4.19315140 4.73784790 6.82721390 3.31999830 6.08747660 6.72009400 5.36268400 3.05058880 8.15864850 4.80289440 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3758580E+03 (-0.1428189E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -2884.23968479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19813033 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00637759 eigenvalues EBANDS = -266.38675743 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.85803483 eV energy without entropy = 375.85165724 energy(sigma->0) = 375.85590897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3723328E+03 (-0.3592679E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -2884.23968479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19813033 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00466629 eigenvalues EBANDS = -638.71781324 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.52526773 eV energy without entropy = 3.52060144 energy(sigma->0) = 3.52371230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1003011E+03 (-0.9996119E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -2884.23968479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19813033 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01528063 eigenvalues EBANDS = -739.02948037 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.77578506 eV energy without entropy = -96.79106570 energy(sigma->0) = -96.78087861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4374258E+01 (-0.4364172E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -2884.23968479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19813033 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01989613 eigenvalues EBANDS = -743.40835403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.15004323 eV energy without entropy = -101.16993936 energy(sigma->0) = -101.15667527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8703479E-01 (-0.8699721E-01) number of electron 50.0000202 magnetization augmentation part 2.6977951 magnetization Broyden mixing: rms(total) = 0.22723E+01 rms(broyden)= 0.22714E+01 rms(prec ) = 0.27741E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -2884.23968479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19813033 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01953483 eigenvalues EBANDS = -743.49502751 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.23707801 eV energy without entropy = -101.25661284 energy(sigma->0) = -101.24358962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8632618E+01 (-0.3077728E+01) number of electron 50.0000170 magnetization augmentation part 2.1305537 magnetization Broyden mixing: rms(total) = 0.11897E+01 rms(broyden)= 0.11893E+01 rms(prec ) = 0.13220E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1939 1.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -2986.08548901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.00654383 PAW double counting = 3162.89583317 -3101.28683519 entropy T*S EENTRO = 0.01897396 eigenvalues EBANDS = -638.34378861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.60445951 eV energy without entropy = -92.62343347 energy(sigma->0) = -92.61078417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8665822E+00 (-0.1702072E+00) number of electron 50.0000167 magnetization augmentation part 2.0436219 magnetization Broyden mixing: rms(total) = 0.48054E+00 rms(broyden)= 0.48047E+00 rms(prec ) = 0.58478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 1.1161 1.4428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -3012.76380220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.18695315 PAW double counting = 4890.73008635 -4829.25051956 entropy T*S EENTRO = 0.01636553 eigenvalues EBANDS = -612.84726293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.73787732 eV energy without entropy = -91.75424285 energy(sigma->0) = -91.74333249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3789341E+00 (-0.5567276E-01) number of electron 50.0000168 magnetization augmentation part 2.0634146 magnetization Broyden mixing: rms(total) = 0.16207E+00 rms(broyden)= 0.16206E+00 rms(prec ) = 0.22161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 2.1916 1.1111 1.1111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -3028.45719003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.48411103 PAW double counting = 5664.59009540 -5603.12124914 entropy T*S EENTRO = 0.01471569 eigenvalues EBANDS = -598.05972848 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35894321 eV energy without entropy = -91.37365890 energy(sigma->0) = -91.36384844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8240211E-01 (-0.1305185E-01) number of electron 50.0000168 magnetization augmentation part 2.0654961 magnetization Broyden mixing: rms(total) = 0.42365E-01 rms(broyden)= 0.42343E-01 rms(prec ) = 0.86085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5892 2.4555 1.0978 1.0978 1.7058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -3044.25935619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48104573 PAW double counting = 5968.70850824 -5907.29364680 entropy T*S EENTRO = 0.01454818 eigenvalues EBANDS = -583.11794259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27654110 eV energy without entropy = -91.29108927 energy(sigma->0) = -91.28139049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9096073E-02 (-0.4639856E-02) number of electron 50.0000167 magnetization augmentation part 2.0547677 magnetization Broyden mixing: rms(total) = 0.30611E-01 rms(broyden)= 0.30598E-01 rms(prec ) = 0.53556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6495 2.4926 2.4926 0.9477 1.1573 1.1573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -3054.41911164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88037722 PAW double counting = 5984.57092237 -5923.17162111 entropy T*S EENTRO = 0.01483022 eigenvalues EBANDS = -573.33314442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26744502 eV energy without entropy = -91.28227524 energy(sigma->0) = -91.27238843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4557814E-02 (-0.1330323E-02) number of electron 50.0000168 magnetization augmentation part 2.0620719 magnetization Broyden mixing: rms(total) = 0.14868E-01 rms(broyden)= 0.14860E-01 rms(prec ) = 0.30074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6579 2.7858 1.9480 1.9480 0.9493 1.1582 1.1582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -3055.63251463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78021381 PAW double counting = 5897.45123965 -5836.00394641 entropy T*S EENTRO = 0.01476130 eigenvalues EBANDS = -572.07205888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27200284 eV energy without entropy = -91.28676413 energy(sigma->0) = -91.27692327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.2952509E-02 (-0.2962081E-03) number of electron 50.0000168 magnetization augmentation part 2.0627565 magnetization Broyden mixing: rms(total) = 0.11779E-01 rms(broyden)= 0.11778E-01 rms(prec ) = 0.20030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7668 3.5596 2.5749 1.9448 1.0047 1.0047 1.1394 1.1394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -3058.53460368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87811033 PAW double counting = 5917.89071427 -5856.44044207 entropy T*S EENTRO = 0.01468184 eigenvalues EBANDS = -569.27371837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27495534 eV energy without entropy = -91.28963719 energy(sigma->0) = -91.27984929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3536333E-02 (-0.1371667E-03) number of electron 50.0000168 magnetization augmentation part 2.0604520 magnetization Broyden mixing: rms(total) = 0.47821E-02 rms(broyden)= 0.47793E-02 rms(prec ) = 0.93957E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8178 4.1762 2.4859 2.2128 0.9424 1.1867 1.1867 1.1757 1.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -3060.12275422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89328163 PAW double counting = 5917.72011576 -5856.27068677 entropy T*S EENTRO = 0.01471333 eigenvalues EBANDS = -567.70346374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27849168 eV energy without entropy = -91.29320501 energy(sigma->0) = -91.28339612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3184270E-02 (-0.7417396E-04) number of electron 50.0000167 magnetization augmentation part 2.0593905 magnetization Broyden mixing: rms(total) = 0.38474E-02 rms(broyden)= 0.38447E-02 rms(prec ) = 0.62213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8944 5.3485 2.6508 2.3605 1.4833 0.9076 1.0910 1.0910 1.0584 1.0584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -3060.87119052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90781728 PAW double counting = 5926.02414815 -5864.57683940 entropy T*S EENTRO = 0.01476523 eigenvalues EBANDS = -566.97067904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28167595 eV energy without entropy = -91.29644118 energy(sigma->0) = -91.28659769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1764390E-02 (-0.1857195E-04) number of electron 50.0000167 magnetization augmentation part 2.0588654 magnetization Broyden mixing: rms(total) = 0.41752E-02 rms(broyden)= 0.41747E-02 rms(prec ) = 0.56114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9600 6.1192 2.8043 2.3622 1.8979 1.1750 1.1750 0.9431 0.9431 1.0901 1.0901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -3061.11258508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91247836 PAW double counting = 5928.34123589 -5866.89567610 entropy T*S EENTRO = 0.01474222 eigenvalues EBANDS = -566.73393795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28344034 eV energy without entropy = -91.29818255 energy(sigma->0) = -91.28835441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1340324E-02 (-0.3975954E-04) number of electron 50.0000168 magnetization augmentation part 2.0603300 magnetization Broyden mixing: rms(total) = 0.18852E-02 rms(broyden)= 0.18822E-02 rms(prec ) = 0.27116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0004 6.8679 3.1722 2.5423 1.9615 1.1565 1.1565 1.2054 0.9543 0.9543 1.0166 1.0166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -3060.91792862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89546227 PAW double counting = 5919.55966825 -5858.11064234 entropy T*S EENTRO = 0.01470897 eigenvalues EBANDS = -566.91635153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28478066 eV energy without entropy = -91.29948963 energy(sigma->0) = -91.28968365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4219964E-03 (-0.7010044E-05) number of electron 50.0000168 magnetization augmentation part 2.0604123 magnetization Broyden mixing: rms(total) = 0.14522E-02 rms(broyden)= 0.14518E-02 rms(prec ) = 0.18760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9581 6.9787 3.2624 2.5727 2.1374 1.5205 1.0711 1.0711 1.1183 1.1183 0.9154 0.9154 0.8159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -3060.92546670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89539853 PAW double counting = 5920.36375971 -5858.91523608 entropy T*S EENTRO = 0.01473349 eigenvalues EBANDS = -566.90869395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28520266 eV energy without entropy = -91.29993615 energy(sigma->0) = -91.29011382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2490351E-03 (-0.4221020E-05) number of electron 50.0000168 magnetization augmentation part 2.0602680 magnetization Broyden mixing: rms(total) = 0.11962E-02 rms(broyden)= 0.11959E-02 rms(prec ) = 0.14800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0174 7.3114 4.0606 2.6223 2.4247 1.7744 1.1521 1.1521 1.0632 1.0632 0.9052 0.9052 0.8961 0.8961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -3060.89740300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89395769 PAW double counting = 5920.19475422 -5858.74631795 entropy T*S EENTRO = 0.01473844 eigenvalues EBANDS = -566.93548342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28545169 eV energy without entropy = -91.30019013 energy(sigma->0) = -91.29036451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.9340707E-04 (-0.1105581E-05) number of electron 50.0000168 magnetization augmentation part 2.0600849 magnetization Broyden mixing: rms(total) = 0.55881E-03 rms(broyden)= 0.55866E-03 rms(prec ) = 0.71855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0062 7.5772 4.2501 2.7218 2.3331 1.9013 1.0086 1.0086 1.1495 1.1495 1.0906 1.0906 0.9307 0.9378 0.9378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -3060.90151994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89460968 PAW double counting = 5921.11457764 -5859.66650481 entropy T*S EENTRO = 0.01473305 eigenvalues EBANDS = -566.93174305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28554510 eV energy without entropy = -91.30027815 energy(sigma->0) = -91.29045612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3477542E-04 (-0.1195106E-05) number of electron 50.0000168 magnetization augmentation part 2.0600391 magnetization Broyden mixing: rms(total) = 0.24899E-03 rms(broyden)= 0.24826E-03 rms(prec ) = 0.34291E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0153 7.7712 4.5746 2.6529 2.6529 1.7014 1.7014 0.9717 0.9717 1.1489 1.1489 1.1140 1.1140 0.9160 0.9160 0.8734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -3060.90611318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89520369 PAW double counting = 5921.47315896 -5860.02513584 entropy T*S EENTRO = 0.01472648 eigenvalues EBANDS = -566.92772231 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28557988 eV energy without entropy = -91.30030635 energy(sigma->0) = -91.29048870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.2287661E-04 (-0.3462036E-06) number of electron 50.0000168 magnetization augmentation part 2.0600312 magnetization Broyden mixing: rms(total) = 0.26438E-03 rms(broyden)= 0.26433E-03 rms(prec ) = 0.33646E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9884 7.8656 4.7474 2.7101 2.6286 1.8699 1.8699 1.0034 1.0034 1.1502 1.1502 1.0755 1.0755 0.9401 0.9401 0.8924 0.8924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -3060.90110961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89493098 PAW double counting = 5921.56284888 -5860.11488145 entropy T*S EENTRO = 0.01472811 eigenvalues EBANDS = -566.93242200 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28560275 eV energy without entropy = -91.30033087 energy(sigma->0) = -91.29051212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.5849491E-05 (-0.9811818E-07) number of electron 50.0000168 magnetization augmentation part 2.0600312 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.55515114 -Hartree energ DENC = -3060.90312441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89504535 PAW double counting = 5921.69193569 -5860.24398794 entropy T*S EENTRO = 0.01472956 eigenvalues EBANDS = -566.93050920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28560860 eV energy without entropy = -91.30033817 energy(sigma->0) = -91.29051846 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.6992 2 -79.6890 3 -79.7399 4 -79.7519 5 -93.1449 6 -93.1002 7 -93.1879 8 -93.1255 9 -39.7372 10 -39.6881 11 -39.6675 12 -39.6195 13 -39.7075 14 -39.7105 15 -40.3306 16 -39.6977 17 -39.6645 18 -40.3548 E-fermi : -5.7369 XC(G=0): -2.5862 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3417 2.00000 2 -23.8161 2.00000 3 -23.8020 2.00000 4 -23.2552 2.00000 5 -14.2798 2.00000 6 -13.0859 2.00000 7 -13.0068 2.00000 8 -11.0537 2.00000 9 -10.3281 2.00000 10 -9.7273 2.00000 11 -9.5455 2.00000 12 -9.2524 2.00000 13 -9.1535 2.00000 14 -8.9057 2.00000 15 -8.7233 2.00000 16 -8.4904 2.00000 17 -8.0783 2.00000 18 -7.6954 2.00000 19 -7.6445 2.00000 20 -7.1647 2.00000 21 -6.9521 2.00000 22 -6.8284 2.00000 23 -6.2368 2.00232 24 -6.1829 2.00710 25 -5.9004 1.98879 26 0.1923 0.00000 27 0.3910 0.00000 28 0.4689 0.00000 29 0.6058 0.00000 30 0.7738 0.00000 31 1.3039 0.00000 32 1.4126 0.00000 33 1.5160 0.00000 34 1.5399 0.00000 35 1.7640 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3421 2.00000 2 -23.8166 2.00000 3 -23.8024 2.00000 4 -23.2557 2.00000 5 -14.2800 2.00000 6 -13.0863 2.00000 7 -13.0071 2.00000 8 -11.0543 2.00000 9 -10.3267 2.00000 10 -9.7291 2.00000 11 -9.5457 2.00000 12 -9.2528 2.00000 13 -9.1547 2.00000 14 -8.9060 2.00000 15 -8.7235 2.00000 16 -8.4910 2.00000 17 -8.0787 2.00000 18 -7.6960 2.00000 19 -7.6456 2.00000 20 -7.1658 2.00000 21 -6.9531 2.00000 22 -6.8295 2.00000 23 -6.2349 2.00242 24 -6.1820 2.00722 25 -5.9070 2.00371 26 0.3090 0.00000 27 0.3664 0.00000 28 0.5620 0.00000 29 0.6636 0.00000 30 0.7497 0.00000 31 0.9626 0.00000 32 1.3692 0.00000 33 1.4793 0.00000 34 1.6822 0.00000 35 1.7197 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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5.77653 0.082727 0.004440 -0.067860 6.03047 3.06887 4.44954 0.134021 -0.021682 -0.026408 2.99165 5.13157 6.75907 -0.001710 0.046793 -0.000606 5.05540 6.04334 4.53429 0.001586 -0.004706 0.044707 3.29170 0.99168 6.62131 0.001201 -0.067798 0.029614 2.17669 2.27385 4.83332 -0.049724 -0.032925 -0.037481 6.63293 2.43115 3.25338 -0.010347 -0.072300 0.024138 6.97994 3.13873 5.59596 0.025236 -0.036538 0.011998 1.52711 5.38655 6.65883 0.048462 -0.010706 -0.016476 3.56620 5.70046 8.00874 0.000847 -0.022762 -0.020847 3.32906 8.51173 4.19315 -0.144283 0.016052 0.195743 4.73785 6.82721 3.32000 -0.074602 -0.013611 -0.005467 6.08748 6.72009 5.36268 0.051962 0.030884 0.057985 3.05059 8.15865 4.80289 0.024405 0.214870 -0.188930 ----------------------------------------------------------------------------------- total drift: -0.000259 -0.008741 0.005179 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2856086020 eV energy without entropy= -91.3003381667 energy(sigma->0) = -91.29051846 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.976 0.005 4.216 2 1.237 2.977 0.005 4.219 3 1.238 2.969 0.005 4.213 4 1.235 2.975 0.005 4.215 5 0.674 0.959 0.305 1.938 6 0.672 0.960 0.309 1.942 7 0.673 0.955 0.304 1.932 8 0.674 0.959 0.307 1.940 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.158 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.17 15.74 1.25 26.15 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.381 User time (sec): 157.484 System time (sec): 0.896 Elapsed time (sec): 158.936 Maximum memory used (kb): 891524. Average memory used (kb): N/A Minor page faults: 174432 Major page faults: 0 Voluntary context switches: 4966