vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 20:40:59 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 0.468 0.241 0.475- 6 1.63 5 1.64 2 0.563 0.471 0.370- 6 1.66 8 1.69 3 0.332 0.373 0.659- 5 1.61 7 1.68 4 0.290 0.646 0.617- 18 0.89 7 1.71 5 0.329 0.246 0.560- 9 1.48 10 1.48 3 1.61 1 1.64 6 0.603 0.323 0.434- 11 1.48 12 1.49 1 1.63 2 1.66 7 0.269 0.515 0.724- 14 1.46 13 1.48 3 1.68 4 1.71 8 0.518 0.634 0.380- 16 1.47 17 1.50 15 1.62 2 1.69 9 0.320 0.124 0.644- 5 1.48 10 0.214 0.257 0.466- 5 1.48 11 0.673 0.246 0.329- 6 1.48 12 0.688 0.344 0.555- 6 1.49 13 0.123 0.493 0.737- 7 1.48 14 0.342 0.536 0.849- 7 1.46 15 0.381 0.712 0.344- 8 1.62 16 0.599 0.701 0.276- 8 1.47 17 0.566 0.687 0.511- 8 1.50 18 0.331 0.723 0.600- 4 0.89 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) 0.468015470 0.240666370 0.474995860 0.563084550 0.470942620 0.369633370 0.331881790 0.373275560 0.658772770 0.290343340 0.645921740 0.616933040 0.328512760 0.246224020 0.560397370 0.602903020 0.323393400 0.434228320 0.269306520 0.514724680 0.724004960 0.518368780 0.633681590 0.379518900 0.320162740 0.124345380 0.644405810 0.214368350 0.257042290 0.466126030 0.673229360 0.245651890 0.329397220 0.687507560 0.344380260 0.554695700 0.123170210 0.492860980 0.736985540 0.342170620 0.536141020 0.848630790 0.381166770 0.711954290 0.344435810 0.598882460 0.701360870 0.276277860 0.566302420 0.686569640 0.511125240 0.330709410 0.723381360 0.600493400 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) 0.46801547 0.24066637 0.47499586 0.56308455 0.47094262 0.36963337 0.33188179 0.37327556 0.65877277 0.29034334 0.64592174 0.61693304 0.32851276 0.24622402 0.56039737 0.60290302 0.32339340 0.43422832 0.26930652 0.51472468 0.72400496 0.51836878 0.63368159 0.37951890 0.32016274 0.12434538 0.64440581 0.21436835 0.25704229 0.46612603 0.67322936 0.24565189 0.32939722 0.68750756 0.34438026 0.55469570 0.12317021 0.49286098 0.73698554 0.34217062 0.53614102 0.84863079 0.38116677 0.71195429 0.34443581 0.59888246 0.70136087 0.27627786 0.56630242 0.68656964 0.51112524 0.33070941 0.72338136 0.60049340 position of ions in cartesian coordinates (Angst): 4.68015470 2.40666370 4.74995860 5.63084550 4.70942620 3.69633370 3.31881790 3.73275560 6.58772770 2.90343340 6.45921740 6.16933040 3.28512760 2.46224020 5.60397370 6.02903020 3.23393400 4.34228320 2.69306520 5.14724680 7.24004960 5.18368780 6.33681590 3.79518900 3.20162740 1.24345380 6.44405810 2.14368350 2.57042290 4.66126030 6.73229360 2.45651890 3.29397220 6.87507560 3.44380260 5.54695700 1.23170210 4.92860980 7.36985540 3.42170620 5.36141020 8.48630790 3.81166770 7.11954290 3.44435810 5.98882460 7.01360870 2.76277860 5.66302420 6.86569640 5.11125240 3.30709410 7.23381360 6.00493400 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1341 Maximum index for augmentation-charges 4063 (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) : 0.3666203E+03 (-0.1429512E+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 = 870.73282451 -Hartree energ DENC = -2665.52599737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76628477 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00584155 eigenvalues EBANDS = -271.07175055 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.62033779 eV energy without entropy = 366.62617934 energy(sigma->0) = 366.62228498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3623097E+03 (-0.3494833E+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 = 870.73282451 -Hartree energ DENC = -2665.52599737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76628477 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00169215 eigenvalues EBANDS = -633.38900652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.31061552 eV energy without entropy = 4.30892337 energy(sigma->0) = 4.31005147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9923234E+02 (-0.9888209E+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 = 870.73282451 -Hartree energ DENC = -2665.52599737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76628477 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01732527 eigenvalues EBANDS = -732.63697554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.92172038 eV energy without entropy = -94.93904565 energy(sigma->0) = -94.92749547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4553187E+01 (-0.4542326E+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 = 870.73282451 -Hartree energ DENC = -2665.52599737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76628477 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01228309 eigenvalues EBANDS = -737.18511996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.47490698 eV energy without entropy = -99.48719007 energy(sigma->0) = -99.47900134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9500718E-01 (-0.9496721E-01) number of electron 50.0000025 magnetization augmentation part 2.7181270 magnetization Broyden mixing: rms(total) = 0.22183E+01 rms(broyden)= 0.22172E+01 rms(prec ) = 0.27419E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2665.52599737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76628477 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01221272 eigenvalues EBANDS = -737.28005677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.56991416 eV energy without entropy = -99.58212688 energy(sigma->0) = -99.57398507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8938452E+01 (-0.3207680E+01) number of electron 50.0000021 magnetization augmentation part 2.1442265 magnetization Broyden mixing: rms(total) = 0.11599E+01 rms(broyden)= 0.11595E+01 rms(prec ) = 0.12926E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1441 1.1441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2769.71030049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59924636 PAW double counting = 3062.47300766 -3000.92304550 entropy T*S EENTRO = 0.02991853 eigenvalues EBANDS = -629.46826476 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63146250 eV energy without entropy = -90.66138103 energy(sigma->0) = -90.64143535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7886166E+00 (-0.1870835E+00) number of electron 50.0000020 magnetization augmentation part 2.0539008 magnetization Broyden mixing: rms(total) = 0.48379E+00 rms(broyden)= 0.48372E+00 rms(prec ) = 0.59192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2344 1.1566 1.3122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2794.81592346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.61388103 PAW double counting = 4614.58289186 -4553.15919754 entropy T*S EENTRO = 0.02670151 eigenvalues EBANDS = -605.45917502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.84284591 eV energy without entropy = -89.86954742 energy(sigma->0) = -89.85174641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3795623E+00 (-0.5526382E-01) number of electron 50.0000021 magnetization augmentation part 2.0765469 magnetization Broyden mixing: rms(total) = 0.17771E+00 rms(broyden)= 0.17770E+00 rms(prec ) = 0.24021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4578 2.1761 1.0986 1.0986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2809.08309022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.79752641 PAW double counting = 5260.55141856 -5199.13891460 entropy T*S EENTRO = 0.02494891 eigenvalues EBANDS = -591.98314832 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.46328357 eV energy without entropy = -89.48823248 energy(sigma->0) = -89.47159988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9427609E-01 (-0.1452007E-01) number of electron 50.0000022 magnetization augmentation part 2.0783678 magnetization Broyden mixing: rms(total) = 0.43806E-01 rms(broyden)= 0.43783E-01 rms(prec ) = 0.86502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5095 2.3920 1.0883 1.0883 1.4693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2825.57861101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.86298702 PAW double counting = 5549.58450912 -5488.23878024 entropy T*S EENTRO = 0.02368414 eigenvalues EBANDS = -576.39077221 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.36900749 eV energy without entropy = -89.39269163 energy(sigma->0) = -89.37690220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.6959534E-02 (-0.3770101E-02) number of electron 50.0000022 magnetization augmentation part 2.0701884 magnetization Broyden mixing: rms(total) = 0.30296E-01 rms(broyden)= 0.30284E-01 rms(prec ) = 0.54279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5548 2.2758 2.2758 0.9555 1.1335 1.1335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2833.87221230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21877143 PAW double counting = 5579.60014851 -5518.26802043 entropy T*S EENTRO = 0.02275049 eigenvalues EBANDS = -568.43146135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.36204796 eV energy without entropy = -89.38479844 energy(sigma->0) = -89.36963145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.4920639E-02 (-0.9321115E-03) number of electron 50.0000022 magnetization augmentation part 2.0749984 magnetization Broyden mixing: rms(total) = 0.12617E-01 rms(broyden)= 0.12610E-01 rms(prec ) = 0.30980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5270 2.5952 2.2743 1.0167 1.0167 1.1297 1.1297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2835.34282433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16846711 PAW double counting = 5517.94639256 -5456.57821780 entropy T*S EENTRO = 0.02251813 eigenvalues EBANDS = -566.95127997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.36696859 eV energy without entropy = -89.38948672 energy(sigma->0) = -89.37447464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1938602E-02 (-0.2721753E-03) number of electron 50.0000022 magnetization augmentation part 2.0743268 magnetization Broyden mixing: rms(total) = 0.11180E-01 rms(broyden)= 0.11179E-01 rms(prec ) = 0.22681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6062 2.8686 2.6637 0.9560 1.1931 1.1931 1.1844 1.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2837.75803058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25566137 PAW double counting = 5526.09600584 -5464.72525714 entropy T*S EENTRO = 0.02251652 eigenvalues EBANDS = -564.62777891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.36890720 eV energy without entropy = -89.39142372 energy(sigma->0) = -89.37641270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 782 total energy-change (2. order) :-0.4296731E-02 (-0.3502015E-03) number of electron 50.0000022 magnetization augmentation part 2.0732037 magnetization Broyden mixing: rms(total) = 0.90851E-02 rms(broyden)= 0.90798E-02 rms(prec ) = 0.14718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6219 3.2092 2.4071 2.1752 0.9430 1.1135 1.1135 1.0071 1.0071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2839.51135234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27126542 PAW double counting = 5516.95353614 -5455.57456684 entropy T*S EENTRO = 0.02274905 eigenvalues EBANDS = -562.90281106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37320393 eV energy without entropy = -89.39595297 energy(sigma->0) = -89.38078694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1841667E-02 (-0.7021633E-04) number of electron 50.0000022 magnetization augmentation part 2.0730274 magnetization Broyden mixing: rms(total) = 0.56804E-02 rms(broyden)= 0.56798E-02 rms(prec ) = 0.94347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6683 3.8908 2.5956 2.1086 0.9479 1.0893 1.1447 1.1447 1.0463 1.0463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2840.23567197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29384327 PAW double counting = 5524.58134726 -5463.20160488 entropy T*S EENTRO = 0.02268720 eigenvalues EBANDS = -562.20362217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37504559 eV energy without entropy = -89.39773280 energy(sigma->0) = -89.38260799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2138688E-02 (-0.1029838E-03) number of electron 50.0000022 magnetization augmentation part 2.0730562 magnetization Broyden mixing: rms(total) = 0.33529E-02 rms(broyden)= 0.33470E-02 rms(prec ) = 0.57638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7631 5.0729 2.6849 2.1294 1.4017 0.9372 1.0633 1.1358 1.1358 1.0350 1.0350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2840.63300104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29536245 PAW double counting = 5521.98101428 -5460.60198168 entropy T*S EENTRO = 0.02260386 eigenvalues EBANDS = -561.80915786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37718428 eV energy without entropy = -89.39978814 energy(sigma->0) = -89.38471890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1228499E-02 (-0.1352416E-04) number of electron 50.0000022 magnetization augmentation part 2.0731967 magnetization Broyden mixing: rms(total) = 0.20709E-02 rms(broyden)= 0.20706E-02 rms(prec ) = 0.35141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7809 5.4497 2.6037 2.6037 1.0709 1.0709 1.3002 1.3002 1.1565 1.1565 0.9954 0.8820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2840.76674621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29241663 PAW double counting = 5522.32372912 -5460.94455888 entropy T*S EENTRO = 0.02266685 eigenvalues EBANDS = -561.67389598 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37841278 eV energy without entropy = -89.40107963 energy(sigma->0) = -89.38596840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.8737718E-03 (-0.2029636E-04) number of electron 50.0000022 magnetization augmentation part 2.0729764 magnetization Broyden mixing: rms(total) = 0.16328E-02 rms(broyden)= 0.16310E-02 rms(prec ) = 0.24475E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9189 6.6619 3.0196 2.5119 2.1655 1.0425 1.0425 1.1719 1.1719 1.1834 1.1834 0.9361 0.9361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2840.88282352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29475534 PAW double counting = 5524.52963540 -5463.15174628 entropy T*S EENTRO = 0.02275477 eigenvalues EBANDS = -561.55983797 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37928655 eV energy without entropy = -89.40204133 energy(sigma->0) = -89.38687148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.4505220E-03 (-0.5887086E-05) number of electron 50.0000022 magnetization augmentation part 2.0731996 magnetization Broyden mixing: rms(total) = 0.85181E-03 rms(broyden)= 0.85144E-03 rms(prec ) = 0.12042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9332 7.0276 3.5934 2.5619 2.1935 1.0412 1.0412 1.1365 1.1365 1.2407 1.1199 1.1199 0.9593 0.9593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2840.79115562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28753390 PAW double counting = 5522.82731049 -5461.44899478 entropy T*S EENTRO = 0.02278040 eigenvalues EBANDS = -561.64518716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37973707 eV energy without entropy = -89.40251748 energy(sigma->0) = -89.38733054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1235587E-03 (-0.1259742E-05) number of electron 50.0000022 magnetization augmentation part 2.0732208 magnetization Broyden mixing: rms(total) = 0.39373E-03 rms(broyden)= 0.39354E-03 rms(prec ) = 0.60664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9642 7.2774 3.9310 2.5518 2.2749 1.7050 1.0536 1.0536 1.2683 1.2683 1.1393 1.1393 0.9377 0.9492 0.9492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2840.78827557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28707189 PAW double counting = 5523.01607939 -5461.63766563 entropy T*S EENTRO = 0.02276720 eigenvalues EBANDS = -561.64781361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37986063 eV energy without entropy = -89.40262783 energy(sigma->0) = -89.38744970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 500 total energy-change (2. order) :-0.9494050E-04 (-0.2016953E-05) number of electron 50.0000022 magnetization augmentation part 2.0731655 magnetization Broyden mixing: rms(total) = 0.46625E-03 rms(broyden)= 0.46586E-03 rms(prec ) = 0.61047E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9622 7.4049 4.2587 2.6400 2.3512 2.0243 1.0622 1.0622 1.1651 1.1651 1.1387 1.1387 1.0812 1.0812 0.9025 0.9573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2840.77995206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28727101 PAW double counting = 5523.24009479 -5461.86165629 entropy T*S EENTRO = 0.02274870 eigenvalues EBANDS = -561.65643743 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37995557 eV energy without entropy = -89.40270428 energy(sigma->0) = -89.38753847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2318812E-04 (-0.3015663E-06) number of electron 50.0000022 magnetization augmentation part 2.0731770 magnetization Broyden mixing: rms(total) = 0.31546E-03 rms(broyden)= 0.31541E-03 rms(prec ) = 0.40820E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9842 7.7205 4.6691 2.6645 2.6645 2.0334 1.2755 1.2755 1.0695 1.0695 1.2880 1.1326 1.1326 0.9780 0.9780 0.8978 0.8978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2840.77860625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28738430 PAW double counting = 5523.25980906 -5461.88136350 entropy T*S EENTRO = 0.02276381 eigenvalues EBANDS = -561.65794188 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37997876 eV energy without entropy = -89.40274258 energy(sigma->0) = -89.38756670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.1360678E-04 (-0.4564244E-06) number of electron 50.0000022 magnetization augmentation part 2.0731859 magnetization Broyden mixing: rms(total) = 0.24048E-03 rms(broyden)= 0.24023E-03 rms(prec ) = 0.30741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9313 7.8385 4.7677 2.8693 2.5562 1.9843 1.4582 1.0977 1.0977 1.0228 1.0228 1.1114 1.1114 1.0773 1.0773 0.9454 0.9454 0.8480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2840.77835493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28740136 PAW double counting = 5523.16578953 -5461.78737852 entropy T*S EENTRO = 0.02277310 eigenvalues EBANDS = -561.65819861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37999237 eV energy without entropy = -89.40276547 energy(sigma->0) = -89.38758340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2104643E-05 (-0.8893363E-07) number of electron 50.0000022 magnetization augmentation part 2.0731859 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 870.73282451 -Hartree energ DENC = -2840.77956503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28745152 PAW double counting = 5523.14040455 -5461.76202616 entropy T*S EENTRO = 0.02276511 eigenvalues EBANDS = -561.65700015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37999447 eV energy without entropy = -89.40275958 energy(sigma->0) = -89.38758284 -------------------------------------------------------------------------------------------------------- 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 -79.6696 2 -79.5978 3 -79.7279 4 -79.5576 5 -93.0390 6 -93.1084 7 -93.4090 8 -92.8983 9 -39.6664 10 -39.6578 11 -39.6875 12 -39.6447 13 -39.8785 14 -40.0155 15 -39.3924 16 -39.2832 17 -39.6393 18 -45.3149 E-fermi : -5.7051 XC(G=0): -2.6562 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2291 2.00000 2 -24.0217 2.00000 3 -23.5933 2.00000 4 -23.2520 2.00000 5 -14.2832 2.00000 6 -13.6242 2.00000 7 -12.7949 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-.741E+01 0.202E+02 0.178E+02 0.463E-03 0.162E-03 0.116E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68015 2.40666 4.74996 -0.007247 -0.261507 -0.083787 5.63085 4.70943 3.69633 -0.866597 0.716037 0.104779 3.31882 3.73276 6.58773 -0.325140 1.754374 0.973001 2.90343 6.45922 6.16933 -3.148163 -6.343039 1.736316 3.28513 2.46224 5.60397 -0.022787 -0.557513 -0.389694 6.02903 3.23393 4.34228 -0.160816 0.630509 -0.221689 2.69307 5.14725 7.24005 0.604499 0.778906 -1.954358 5.18369 6.33682 3.79519 0.195361 0.592929 -0.370725 3.20163 1.24345 6.44406 -0.011531 -0.155669 -0.023225 2.14368 2.57042 4.66126 -0.074572 -0.045477 -0.090307 6.73229 2.45652 3.29397 0.018078 0.015594 -0.034708 6.87508 3.44380 5.54696 0.030393 0.014686 0.040917 1.23170 4.92861 7.36986 -0.003305 0.136626 0.059759 3.42171 5.36141 8.48631 0.141031 0.122317 0.426002 3.81167 7.11954 3.44436 0.793593 -1.569548 0.499104 5.98882 7.01361 2.76278 0.414761 -0.033628 -0.265879 5.66302 6.86570 5.11125 -0.184803 -0.130243 0.051571 3.30709 7.23381 6.00493 2.607245 4.334646 -0.457075 ----------------------------------------------------------------------------------- total drift: 0.001473 -0.004968 0.027074 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.3799944726 eV energy without entropy= -89.4027595776 energy(sigma->0) = -89.38758284 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.981 0.005 4.222 2 1.232 2.949 0.004 4.186 3 1.234 2.980 0.004 4.219 4 1.224 3.011 0.009 4.244 5 0.674 0.979 0.328 1.980 6 0.671 0.951 0.304 1.926 7 0.665 0.911 0.269 1.846 8 0.675 0.930 0.182 1.787 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.155 0.001 0.000 0.155 15 0.136 0.000 0.000 0.137 16 0.154 0.001 0.000 0.155 17 0.150 0.001 0.000 0.151 18 0.178 0.009 0.001 0.187 -------------------------------------------------- tot 9.15 15.71 1.11 25.96 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 161.701 User time (sec): 160.465 System time (sec): 1.236 Elapsed time (sec): 161.837 Maximum memory used (kb): 887336. Average memory used (kb): N/A Minor page faults: 107214 Major page faults: 0 Voluntary context switches: 3554