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 05:52:14 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 0.464 0.256 0.478- 6 1.64 5 1.64 2 0.556 0.477 0.351- 6 1.64 8 1.65 3 0.324 0.375 0.675- 5 1.64 7 1.65 4 0.269 0.639 0.627- 18 0.97 7 1.65 5 0.327 0.251 0.568- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.597 0.337 0.427- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.255 0.513 0.733- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.539 0.640 0.361- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.328 0.124 0.644- 5 1.48 10 0.210 0.259 0.476- 5 1.49 11 0.666 0.250 0.328- 6 1.48 12 0.684 0.368 0.543- 6 1.49 13 0.109 0.494 0.751- 7 1.48 14 0.325 0.542 0.861- 7 1.49 15 0.403 0.679 0.315- 8 1.49 16 0.642 0.707 0.277- 8 1.49 17 0.555 0.685 0.504- 8 1.50 18 0.357 0.676 0.611- 4 0.97 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) 0.464055190 0.256117690 0.477601330 0.556328450 0.476850380 0.351493810 0.323801220 0.374732290 0.675410520 0.268918340 0.638844130 0.626902650 0.327336370 0.251222920 0.568237110 0.597018840 0.336827430 0.426628500 0.255082530 0.512926450 0.733269530 0.538940520 0.640229480 0.361224270 0.328282360 0.123633050 0.644156760 0.210471840 0.259295460 0.476372810 0.665873830 0.250451830 0.327901530 0.683828530 0.367962510 0.543492750 0.109054590 0.494082000 0.750798070 0.324500720 0.542076300 0.861349730 0.402594960 0.678510230 0.314943050 0.641633030 0.707315740 0.276931250 0.555293670 0.685012970 0.503623140 0.357070930 0.676426960 0.610721080 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) 0.46405519 0.25611769 0.47760133 0.55632845 0.47685038 0.35149381 0.32380122 0.37473229 0.67541052 0.26891834 0.63884413 0.62690265 0.32733637 0.25122292 0.56823711 0.59701884 0.33682743 0.42662850 0.25508253 0.51292645 0.73326953 0.53894052 0.64022948 0.36122427 0.32828236 0.12363305 0.64415676 0.21047184 0.25929546 0.47637281 0.66587383 0.25045183 0.32790153 0.68382853 0.36796251 0.54349275 0.10905459 0.49408200 0.75079807 0.32450072 0.54207630 0.86134973 0.40259496 0.67851023 0.31494305 0.64163303 0.70731574 0.27693125 0.55529367 0.68501297 0.50362314 0.35707093 0.67642696 0.61072108 position of ions in cartesian coordinates (Angst): 4.64055190 2.56117690 4.77601330 5.56328450 4.76850380 3.51493810 3.23801220 3.74732290 6.75410520 2.68918340 6.38844130 6.26902650 3.27336370 2.51222920 5.68237110 5.97018840 3.36827430 4.26628500 2.55082530 5.12926450 7.33269530 5.38940520 6.40229480 3.61224270 3.28282360 1.23633050 6.44156760 2.10471840 2.59295460 4.76372810 6.65873830 2.50451830 3.27901530 6.83828530 3.67962510 5.43492750 1.09054590 4.94082000 7.50798070 3.24500720 5.42076300 8.61349730 4.02594960 6.78510230 3.14943050 6.41633030 7.07315740 2.76931250 5.55293670 6.85012970 5.03623140 3.57070930 6.76426960 6.10721080 -------------------------------------------------------------------------------------------------------- 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 1338 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) : 0.3658687E+03 (-0.1430067E+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 = 839.19673669 -Hartree energ DENC = -2633.33915713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86907880 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00121784 eigenvalues EBANDS = -272.58403334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.86866084 eV energy without entropy = 365.86744301 energy(sigma->0) = 365.86825490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3626209E+03 (-0.3496190E+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 = 839.19673669 -Hartree energ DENC = -2633.33915713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86907880 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00199555 eigenvalues EBANDS = -635.20568378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.24778812 eV energy without entropy = 3.24579256 energy(sigma->0) = 3.24712293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9880092E+02 (-0.9845294E+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 = 839.19673669 -Hartree energ DENC = -2633.33915713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86907880 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02246147 eigenvalues EBANDS = -734.02707264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.55313482 eV energy without entropy = -95.57559629 energy(sigma->0) = -95.56062198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4686461E+01 (-0.4675382E+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 = 839.19673669 -Hartree energ DENC = -2633.33915713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86907880 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03058253 eigenvalues EBANDS = -738.72165503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23959615 eV energy without entropy = -100.27017868 energy(sigma->0) = -100.24979032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9359140E-01 (-0.9354276E-01) number of electron 49.9999893 magnetization augmentation part 2.6720675 magnetization Broyden mixing: rms(total) = 0.22248E+01 rms(broyden)= 0.22238E+01 rms(prec ) = 0.27345E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2633.33915713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86907880 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03012572 eigenvalues EBANDS = -738.81478962 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33318755 eV energy without entropy = -100.36331327 energy(sigma->0) = -100.34322946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8637240E+01 (-0.3092314E+01) number of electron 49.9999908 magnetization augmentation part 2.1092364 magnetization Broyden mixing: rms(total) = 0.11686E+01 rms(broyden)= 0.11682E+01 rms(prec ) = 0.13010E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1702 1.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2736.28610573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64480933 PAW double counting = 3109.67355189 -3048.08912399 entropy T*S EENTRO = 0.02377203 eigenvalues EBANDS = -632.49473924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69594782 eV energy without entropy = -91.71971985 energy(sigma->0) = -91.70387183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8096194E+00 (-0.1829360E+00) number of electron 49.9999910 magnetization augmentation part 2.0223592 magnetization Broyden mixing: rms(total) = 0.48424E+00 rms(broyden)= 0.48417E+00 rms(prec ) = 0.58926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2656 1.1402 1.3910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2762.48466459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74328161 PAW double counting = 4741.13266921 -4679.66057419 entropy T*S EENTRO = 0.02125977 eigenvalues EBANDS = -607.47018808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88632838 eV energy without entropy = -90.90758815 energy(sigma->0) = -90.89341497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3767084E+00 (-0.5541953E-01) number of electron 49.9999910 magnetization augmentation part 2.0453486 magnetization Broyden mixing: rms(total) = 0.16687E+00 rms(broyden)= 0.16686E+00 rms(prec ) = 0.22597E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 2.2030 1.1024 1.1024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2777.36372850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98537536 PAW double counting = 5463.17723439 -5401.70740672 entropy T*S EENTRO = 0.01897113 eigenvalues EBANDS = -593.45195350 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50961996 eV energy without entropy = -90.52859109 energy(sigma->0) = -90.51594367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8219611E-01 (-0.1329992E-01) number of electron 49.9999910 magnetization augmentation part 2.0488078 magnetization Broyden mixing: rms(total) = 0.42269E-01 rms(broyden)= 0.42247E-01 rms(prec ) = 0.83322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5326 2.3877 1.1104 1.1104 1.5217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2793.12349392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00864994 PAW double counting = 5770.34638551 -5708.93206630 entropy T*S EENTRO = 0.01790683 eigenvalues EBANDS = -578.57669380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42742385 eV energy without entropy = -90.44533068 energy(sigma->0) = -90.43339279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4552702E-02 (-0.4699345E-02) number of electron 49.9999910 magnetization augmentation part 2.0376609 magnetization Broyden mixing: rms(total) = 0.32163E-01 rms(broyden)= 0.32149E-01 rms(prec ) = 0.53684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5545 2.2932 2.2932 0.9249 1.1306 1.1306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2801.84170128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38195404 PAW double counting = 5808.42006927 -5747.02099137 entropy T*S EENTRO = 0.01721818 eigenvalues EBANDS = -570.21130786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42287115 eV energy without entropy = -90.44008933 energy(sigma->0) = -90.42861054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4095483E-02 (-0.7807529E-03) number of electron 49.9999910 magnetization augmentation part 2.0411170 magnetization Broyden mixing: rms(total) = 0.12175E-01 rms(broyden)= 0.12173E-01 rms(prec ) = 0.30474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5521 2.6634 1.9526 1.0032 1.2440 1.2248 1.2248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2802.50420099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31219025 PAW double counting = 5750.77862246 -5689.34399947 entropy T*S EENTRO = 0.01690912 eigenvalues EBANDS = -569.51837589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42696663 eV energy without entropy = -90.44387575 energy(sigma->0) = -90.43260300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3386496E-02 (-0.6426710E-03) number of electron 49.9999910 magnetization augmentation part 2.0449020 magnetization Broyden mixing: rms(total) = 0.13070E-01 rms(broyden)= 0.13061E-01 rms(prec ) = 0.22927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5091 2.6391 2.5649 0.9488 1.1235 1.1235 1.0819 1.0819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2804.95638015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39059218 PAW double counting = 5753.67071038 -5692.22598457 entropy T*S EENTRO = 0.01652920 eigenvalues EBANDS = -567.15770806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43035313 eV energy without entropy = -90.44688233 energy(sigma->0) = -90.43586286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2421739E-02 (-0.1579685E-03) number of electron 49.9999910 magnetization augmentation part 2.0429781 magnetization Broyden mixing: rms(total) = 0.74337E-02 rms(broyden)= 0.74320E-02 rms(prec ) = 0.14474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6353 3.2478 2.5654 1.9625 0.9278 1.0887 1.0887 1.1007 1.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2805.89603115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38719924 PAW double counting = 5738.80096650 -5677.35512154 entropy T*S EENTRO = 0.01646209 eigenvalues EBANDS = -566.21813788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43277487 eV energy without entropy = -90.44923695 energy(sigma->0) = -90.43826223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3192495E-02 (-0.1441766E-03) number of electron 49.9999910 magnetization augmentation part 2.0416297 magnetization Broyden mixing: rms(total) = 0.66668E-02 rms(broyden)= 0.66636E-02 rms(prec ) = 0.98756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7070 4.3665 2.4206 2.4206 1.1509 1.1509 1.0566 0.8830 0.9570 0.9570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2807.31845816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42096658 PAW double counting = 5747.21860716 -5685.77269163 entropy T*S EENTRO = 0.01629014 eigenvalues EBANDS = -564.83256934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43596736 eV energy without entropy = -90.45225750 energy(sigma->0) = -90.44139741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1631207E-02 (-0.3009625E-04) number of electron 49.9999910 magnetization augmentation part 2.0407707 magnetization Broyden mixing: rms(total) = 0.53336E-02 rms(broyden)= 0.53327E-02 rms(prec ) = 0.76033E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7265 4.8893 2.5231 2.4823 1.0684 1.0684 1.1635 1.1073 1.1073 0.9278 0.9278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2807.81421313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43484785 PAW double counting = 5750.55662630 -5689.11292521 entropy T*S EENTRO = 0.01619841 eigenvalues EBANDS = -564.35002068 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43759857 eV energy without entropy = -90.45379698 energy(sigma->0) = -90.44299804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1399524E-02 (-0.1058142E-03) number of electron 49.9999910 magnetization augmentation part 2.0429662 magnetization Broyden mixing: rms(total) = 0.38427E-02 rms(broyden)= 0.38369E-02 rms(prec ) = 0.53557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8445 5.9473 2.8731 2.5711 1.7932 1.0248 1.0248 1.1170 1.1170 0.9785 0.9785 0.8641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2807.72062067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41942928 PAW double counting = 5744.42392964 -5682.97584807 entropy T*S EENTRO = 0.01619181 eigenvalues EBANDS = -564.43396796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43899809 eV energy without entropy = -90.45518990 energy(sigma->0) = -90.44439536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.7941435E-03 (-0.1400098E-04) number of electron 49.9999910 magnetization augmentation part 2.0429347 magnetization Broyden mixing: rms(total) = 0.33273E-02 rms(broyden)= 0.33271E-02 rms(prec ) = 0.41578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8613 6.4348 3.0640 2.3126 2.3126 1.0240 1.0240 1.1351 1.1351 1.0065 1.0065 0.9910 0.8894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2807.76921568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41741791 PAW double counting = 5745.29795183 -5683.85063948 entropy T*S EENTRO = 0.01621010 eigenvalues EBANDS = -564.38340480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43979224 eV energy without entropy = -90.45600234 energy(sigma->0) = -90.44519560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3048134E-03 (-0.8433822E-05) number of electron 49.9999910 magnetization augmentation part 2.0428209 magnetization Broyden mixing: rms(total) = 0.17520E-02 rms(broyden)= 0.17513E-02 rms(prec ) = 0.22409E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9366 6.9362 3.4943 2.4270 2.4270 1.7183 1.0642 1.0642 1.1350 1.1350 1.0075 1.0075 0.8800 0.8800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2807.72481851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41348206 PAW double counting = 5745.92990206 -5684.48192809 entropy T*S EENTRO = 0.01619338 eigenvalues EBANDS = -564.42481583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44009705 eV energy without entropy = -90.45629043 energy(sigma->0) = -90.44549484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.1870609E-03 (-0.8260344E-05) number of electron 49.9999910 magnetization augmentation part 2.0420969 magnetization Broyden mixing: rms(total) = 0.85115E-03 rms(broyden)= 0.84937E-03 rms(prec ) = 0.10638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9254 7.2083 4.0192 2.6402 2.1849 1.7537 1.0461 1.0461 1.1113 1.1113 1.1053 1.1053 0.9818 0.8393 0.8027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2807.78428913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41785133 PAW double counting = 5749.68112219 -5688.23421046 entropy T*S EENTRO = 0.01618080 eigenvalues EBANDS = -564.36882671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44028411 eV energy without entropy = -90.45646491 energy(sigma->0) = -90.44567771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2954611E-04 (-0.8355127E-06) number of electron 49.9999910 magnetization augmentation part 2.0420959 magnetization Broyden mixing: rms(total) = 0.94871E-03 rms(broyden)= 0.94859E-03 rms(prec ) = 0.11466E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9080 7.4099 4.0209 2.6269 2.0618 2.0618 1.0892 1.0892 1.1697 1.1697 1.1967 1.1967 0.9843 0.8782 0.8325 0.8325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2807.77921950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41761500 PAW double counting = 5749.29201368 -5687.84517618 entropy T*S EENTRO = 0.01619233 eigenvalues EBANDS = -564.37362688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44031366 eV energy without entropy = -90.45650599 energy(sigma->0) = -90.44571110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.3591927E-04 (-0.6781133E-06) number of electron 49.9999910 magnetization augmentation part 2.0421276 magnetization Broyden mixing: rms(total) = 0.73358E-03 rms(broyden)= 0.73351E-03 rms(prec ) = 0.92704E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9217 7.5346 4.2938 2.7105 2.7105 2.0811 1.0825 1.0825 1.1014 1.1014 1.2313 1.1689 1.1689 0.9133 0.8893 0.8893 0.7876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2807.77604915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41776040 PAW double counting = 5748.17033424 -5686.72360746 entropy T*S EENTRO = 0.01620211 eigenvalues EBANDS = -564.37687761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44034958 eV energy without entropy = -90.45655169 energy(sigma->0) = -90.44575028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1343895E-04 (-0.4797260E-06) number of electron 49.9999910 magnetization augmentation part 2.0421793 magnetization Broyden mixing: rms(total) = 0.33158E-03 rms(broyden)= 0.33145E-03 rms(prec ) = 0.41820E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9342 7.6467 4.6499 2.7599 2.7599 2.0138 1.7394 1.2228 1.2228 1.0816 1.0816 1.1348 1.1348 0.9572 0.9572 0.8867 0.8867 0.7448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2807.76093618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41696478 PAW double counting = 5747.56967798 -5686.12274088 entropy T*S EENTRO = 0.01619451 eigenvalues EBANDS = -564.39141111 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44036302 eV energy without entropy = -90.45655753 energy(sigma->0) = -90.44576119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3254496E-05 (-0.7781546E-06) number of electron 49.9999910 magnetization augmentation part 2.0421793 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 839.19673669 -Hartree energ DENC = -2807.75132934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41631862 PAW double counting = 5747.42020126 -5685.97305237 entropy T*S EENTRO = 0.01618620 eigenvalues EBANDS = -564.40057854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44036627 eV energy without entropy = -90.45655247 energy(sigma->0) = -90.44576167 -------------------------------------------------------------------------------------------------------- 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 -79.6932 2 -79.7527 3 -79.6777 4 -79.6057 5 -93.0942 6 -93.1105 7 -92.9756 8 -92.9114 9 -39.6284 10 -39.6229 11 -39.6617 12 -39.6463 13 -39.6497 14 -39.5989 15 -39.7978 16 -39.8606 17 -39.9690 18 -43.8841 E-fermi : -5.8088 XC(G=0): -2.6573 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2116 2.00000 2 -24.0203 2.00000 3 -23.6955 2.00000 4 -23.3627 2.00000 5 -14.1279 2.00000 6 -13.4206 2.00000 7 -12.6507 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0.205E+02 0.923E+01 0.237E+02 -.487E-03 0.157E-02 0.288E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64055 2.56118 4.77601 -0.048903 -0.008305 0.029049 5.56328 4.76850 3.51494 -0.004299 0.062198 -0.032370 3.23801 3.74732 6.75411 -0.011335 0.113518 0.105088 2.68918 6.38844 6.26903 -0.013721 -0.047094 0.036374 3.27336 2.51223 5.68237 0.008522 -0.106816 -0.097613 5.97019 3.36827 4.26628 0.046995 -0.024605 0.000776 2.55083 5.12926 7.33270 0.040411 0.013537 -0.095033 5.38941 6.40229 3.61224 -0.071149 -0.002476 -0.011654 3.28282 1.23633 6.44157 0.005902 -0.033579 0.016108 2.10472 2.59295 4.76373 -0.028064 0.013710 -0.004987 6.65874 2.50452 3.27902 0.011856 -0.024598 -0.037562 6.83829 3.67963 5.43493 0.015813 0.021817 0.044500 1.09055 4.94082 7.50798 -0.044899 -0.008769 -0.014335 3.24501 5.42076 8.61350 0.030747 0.014634 0.046019 4.02595 6.78510 3.14943 0.008453 -0.013726 -0.010922 6.41633 7.07316 2.76931 0.037105 0.005291 0.009136 5.55294 6.85013 5.03623 0.001279 0.010265 0.003699 3.57071 6.76427 6.10721 0.015287 0.014998 0.013727 ----------------------------------------------------------------------------------- total drift: 0.017037 0.005825 0.001332 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4403662700 eV energy without entropy= -90.4565524740 energy(sigma->0) = -90.44576167 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.979 0.005 4.219 2 1.234 2.976 0.005 4.214 3 1.235 2.977 0.005 4.217 4 1.246 2.944 0.010 4.200 5 0.671 0.960 0.311 1.942 6 0.671 0.961 0.311 1.943 7 0.675 0.961 0.299 1.935 8 0.687 0.978 0.205 1.869 9 0.153 0.001 0.000 0.153 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 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 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): 162.118 User time (sec): 161.299 System time (sec): 0.820 Elapsed time (sec): 162.309 Maximum memory used (kb): 884612. Average memory used (kb): N/A Minor page faults: 149852 Major page faults: 0 Voluntary context switches: 3391