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 09:48:28 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 0.461 0.260 0.481- 6 1.63 5 1.64 2 0.551 0.480 0.352- 6 1.64 8 1.65 3 0.323 0.367 0.688- 7 1.65 5 1.65 4 0.276 0.627 0.615- 18 0.97 7 1.65 5 0.327 0.247 0.574- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.593 0.340 0.427- 11 1.49 12 1.49 1 1.63 2 1.64 7 0.254 0.510 0.730- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.334 0.116 0.645- 5 1.49 10 0.207 0.256 0.486- 5 1.49 11 0.660 0.253 0.327- 6 1.49 12 0.682 0.372 0.542- 6 1.49 13 0.107 0.493 0.742- 7 1.49 14 0.319 0.551 0.858- 7 1.49 15 0.410 0.686 0.302- 8 1.49 16 0.653 0.704 0.282- 8 1.49 17 0.551 0.690 0.501- 8 1.50 18 0.359 0.678 0.618- 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) 0.461049260 0.260019370 0.480677580 0.551031060 0.479513110 0.351694380 0.322715660 0.366625440 0.687836490 0.276389600 0.627099130 0.615358210 0.327060480 0.246938920 0.574428970 0.593238780 0.339862200 0.427114850 0.254269400 0.510165130 0.730297990 0.541077020 0.643564660 0.358932250 0.334465210 0.116120540 0.644891290 0.207063270 0.255730060 0.486474220 0.660231760 0.252674250 0.327236530 0.682367070 0.372107700 0.542350450 0.107032690 0.492751960 0.742235390 0.318836010 0.551078700 0.858054310 0.410312150 0.685773160 0.302080000 0.653325940 0.704408980 0.281674560 0.550523710 0.690116740 0.501419370 0.359096860 0.677967550 0.618301050 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) 0.46104926 0.26001937 0.48067758 0.55103106 0.47951311 0.35169438 0.32271566 0.36662544 0.68783649 0.27638960 0.62709913 0.61535821 0.32706048 0.24693892 0.57442897 0.59323878 0.33986220 0.42711485 0.25426940 0.51016513 0.73029799 0.54107702 0.64356466 0.35893225 0.33446521 0.11612054 0.64489129 0.20706327 0.25573006 0.48647422 0.66023176 0.25267425 0.32723653 0.68236707 0.37210770 0.54235045 0.10703269 0.49275196 0.74223539 0.31883601 0.55107870 0.85805431 0.41031215 0.68577316 0.30208000 0.65332594 0.70440898 0.28167456 0.55052371 0.69011674 0.50141937 0.35909686 0.67796755 0.61830105 position of ions in cartesian coordinates (Angst): 4.61049260 2.60019370 4.80677580 5.51031060 4.79513110 3.51694380 3.22715660 3.66625440 6.87836490 2.76389600 6.27099130 6.15358210 3.27060480 2.46938920 5.74428970 5.93238780 3.39862200 4.27114850 2.54269400 5.10165130 7.30297990 5.41077020 6.43564660 3.58932250 3.34465210 1.16120540 6.44891290 2.07063270 2.55730060 4.86474220 6.60231760 2.52674250 3.27236530 6.82367070 3.72107700 5.42350450 1.07032690 4.92751960 7.42235390 3.18836010 5.51078700 8.58054310 4.10312150 6.85773160 3.02080000 6.53325940 7.04408980 2.81674560 5.50523710 6.90116740 5.01419370 3.59096860 6.77967550 6.18301050 -------------------------------------------------------------------------------------------------------- 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 218272. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1522. 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 1352 Maximum index for augmentation-charges 4070 (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 : 632 total energy-change (2. order) : 0.3628073E+03 (-0.1432876E+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 = 845.41573086 -Hartree energ DENC = -2640.22781235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83941902 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00976411 eigenvalues EBANDS = -274.95465689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.80726273 eV energy without entropy = 362.79749862 energy(sigma->0) = 362.80400803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 828 total energy-change (2. order) :-0.3597855E+03 (-0.3475086E+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 = 845.41573086 -Hartree energ DENC = -2640.22781235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83941902 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145577 eigenvalues EBANDS = -634.73182820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.02178308 eV energy without entropy = 3.02032732 energy(sigma->0) = 3.02129783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9857202E+02 (-0.9823069E+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 = 845.41573086 -Hartree energ DENC = -2640.22781235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83941902 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02132637 eigenvalues EBANDS = -733.32372091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.55023903 eV energy without entropy = -95.57156540 energy(sigma->0) = -95.55734782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4665376E+01 (-0.4652744E+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 = 845.41573086 -Hartree energ DENC = -2640.22781235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83941902 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03165374 eigenvalues EBANDS = -737.99942410 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21561485 eV energy without entropy = -100.24726859 energy(sigma->0) = -100.22616610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8938403E-01 (-0.8934274E-01) number of electron 50.0000164 magnetization augmentation part 2.6698971 magnetization Broyden mixing: rms(total) = 0.22185E+01 rms(broyden)= 0.22175E+01 rms(prec ) = 0.27288E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2640.22781235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83941902 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03121074 eigenvalues EBANDS = -738.08836513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30499888 eV energy without entropy = -100.33620962 energy(sigma->0) = -100.31540246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8608315E+01 (-0.3092210E+01) number of electron 50.0000141 magnetization augmentation part 2.1068690 magnetization Broyden mixing: rms(total) = 0.11678E+01 rms(broyden)= 0.11674E+01 rms(prec ) = 0.13004E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 1.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2743.18022619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59929022 PAW double counting = 3101.09498758 -3039.50384769 entropy T*S EENTRO = 0.01987863 eigenvalues EBANDS = -631.77764807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69668348 eV energy without entropy = -91.71656211 energy(sigma->0) = -91.70330969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8046704E+00 (-0.1849560E+00) number of electron 50.0000138 magnetization augmentation part 2.0197921 magnetization Broyden mixing: rms(total) = 0.48353E+00 rms(broyden)= 0.48346E+00 rms(prec ) = 0.58944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2596 1.1431 1.3761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2769.28055202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68018625 PAW double counting = 4720.03776584 -4658.55393143 entropy T*S EENTRO = 0.01932063 eigenvalues EBANDS = -606.84568438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89201306 eV energy without entropy = -90.91133369 energy(sigma->0) = -90.89845327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3781525E+00 (-0.5519461E-01) number of electron 50.0000139 magnetization augmentation part 2.0433750 magnetization Broyden mixing: rms(total) = 0.16897E+00 rms(broyden)= 0.16896E+00 rms(prec ) = 0.22927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 2.2089 1.0996 1.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2784.10266690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90905866 PAW double counting = 5425.94841143 -5364.46403905 entropy T*S EENTRO = 0.01926511 eigenvalues EBANDS = -592.87477182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51386052 eV energy without entropy = -90.53312564 energy(sigma->0) = -90.52028223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8595112E-01 (-0.1366887E-01) number of electron 50.0000139 magnetization augmentation part 2.0464932 magnetization Broyden mixing: rms(total) = 0.42776E-01 rms(broyden)= 0.42753E-01 rms(prec ) = 0.84766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5192 2.3716 1.1078 1.1078 1.4897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2800.17636169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.94919288 PAW double counting = 5738.36546097 -5676.93701820 entropy T*S EENTRO = 0.01907137 eigenvalues EBANDS = -577.69913678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42790941 eV energy without entropy = -90.44698078 energy(sigma->0) = -90.43426653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.5264366E-02 (-0.4546333E-02) number of electron 50.0000138 magnetization augmentation part 2.0355093 magnetization Broyden mixing: rms(total) = 0.31672E-01 rms(broyden)= 0.31659E-01 rms(prec ) = 0.53933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5371 2.2743 2.2743 0.9080 1.1143 1.1143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2808.81931404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31366810 PAW double counting = 5773.59989336 -5712.18470901 entropy T*S EENTRO = 0.01888077 eigenvalues EBANDS = -569.40194627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42264504 eV energy without entropy = -90.44152581 energy(sigma->0) = -90.42893863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3703932E-02 (-0.6471095E-03) number of electron 50.0000138 magnetization augmentation part 2.0375121 magnetization Broyden mixing: rms(total) = 0.14378E-01 rms(broyden)= 0.14376E-01 rms(prec ) = 0.32910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5449 2.6779 1.9598 1.0790 1.0966 1.2281 1.2281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2809.83113462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26852970 PAW double counting = 5722.90696713 -5661.45972921 entropy T*S EENTRO = 0.01863889 eigenvalues EBANDS = -568.38050290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42634897 eV energy without entropy = -90.44498786 energy(sigma->0) = -90.43256193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3533751E-02 (-0.7339329E-03) number of electron 50.0000139 magnetization augmentation part 2.0423322 magnetization Broyden mixing: rms(total) = 0.13164E-01 rms(broyden)= 0.13153E-01 rms(prec ) = 0.23401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 2.6162 2.6162 0.9561 1.1265 1.1265 1.0892 1.0892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2812.18440563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33505376 PAW double counting = 5719.22182130 -5657.76034758 entropy T*S EENTRO = 0.01837700 eigenvalues EBANDS = -566.11126363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42988272 eV energy without entropy = -90.44825972 energy(sigma->0) = -90.43600839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2722619E-02 (-0.1664090E-03) number of electron 50.0000139 magnetization augmentation part 2.0408320 magnetization Broyden mixing: rms(total) = 0.76207E-02 rms(broyden)= 0.76195E-02 rms(prec ) = 0.14652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6534 3.3497 2.5957 2.0220 0.9257 1.0842 1.0842 1.0828 1.0828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2813.11238514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32358543 PAW double counting = 5700.34849478 -5638.88504180 entropy T*S EENTRO = 0.01842856 eigenvalues EBANDS = -565.17656923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43260534 eV energy without entropy = -90.45103390 energy(sigma->0) = -90.43874820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3048671E-02 (-0.1270733E-03) number of electron 50.0000139 magnetization augmentation part 2.0396352 magnetization Broyden mixing: rms(total) = 0.58685E-02 rms(broyden)= 0.58658E-02 rms(prec ) = 0.92441E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7126 4.4091 2.4396 2.3868 1.1337 1.1337 1.0407 0.9001 0.9847 0.9847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2814.51628417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35729789 PAW double counting = 5709.74831962 -5648.28540743 entropy T*S EENTRO = 0.01836312 eigenvalues EBANDS = -563.80882509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43565401 eV energy without entropy = -90.45401713 energy(sigma->0) = -90.44177505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2047381E-02 (-0.3803893E-04) number of electron 50.0000139 magnetization augmentation part 2.0385564 magnetization Broyden mixing: rms(total) = 0.44465E-02 rms(broyden)= 0.44452E-02 rms(prec ) = 0.66279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7837 5.1950 2.6615 2.3537 1.4868 1.0682 1.0682 1.0716 1.0716 0.9304 0.9304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2815.05080097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37288114 PAW double counting = 5715.58732944 -5654.12771792 entropy T*S EENTRO = 0.01828792 eigenvalues EBANDS = -563.28856305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43770139 eV energy without entropy = -90.45598931 energy(sigma->0) = -90.44379737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1529124E-02 (-0.8204764E-04) number of electron 50.0000139 magnetization augmentation part 2.0405768 magnetization Broyden mixing: rms(total) = 0.36553E-02 rms(broyden)= 0.36512E-02 rms(prec ) = 0.50331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8769 6.0161 2.9972 2.5902 1.8255 1.0175 1.0175 1.1382 1.1382 1.0973 0.9397 0.8681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2814.95471516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35616355 PAW double counting = 5709.90358591 -5648.43926554 entropy T*S EENTRO = 0.01824182 eigenvalues EBANDS = -563.37412313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43923052 eV energy without entropy = -90.45747233 energy(sigma->0) = -90.44531112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.7065145E-03 (-0.1367250E-04) number of electron 50.0000139 magnetization augmentation part 2.0404839 magnetization Broyden mixing: rms(total) = 0.24039E-02 rms(broyden)= 0.24036E-02 rms(prec ) = 0.30650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8575 6.4415 3.0086 2.4677 2.1545 1.0270 1.0270 1.1371 1.1371 1.0167 1.0167 0.8744 0.9820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2815.02423691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35664558 PAW double counting = 5712.12188765 -5650.65797247 entropy T*S EENTRO = 0.01826635 eigenvalues EBANDS = -563.30540928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43993703 eV energy without entropy = -90.45820338 energy(sigma->0) = -90.44602581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2422315E-03 (-0.8590589E-05) number of electron 50.0000139 magnetization augmentation part 2.0402158 magnetization Broyden mixing: rms(total) = 0.85190E-03 rms(broyden)= 0.85039E-03 rms(prec ) = 0.12069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9307 6.9496 3.4737 2.4425 2.4425 1.5837 1.0419 1.0419 1.1492 1.1492 1.0245 1.0245 0.8876 0.8876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2814.98318379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35410162 PAW double counting = 5712.26472312 -5650.80060447 entropy T*S EENTRO = 0.01826909 eigenvalues EBANDS = -563.34436689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44017926 eV energy without entropy = -90.45844835 energy(sigma->0) = -90.44626896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.1728704E-03 (-0.3039621E-05) number of electron 50.0000139 magnetization augmentation part 2.0398907 magnetization Broyden mixing: rms(total) = 0.55652E-03 rms(broyden)= 0.55589E-03 rms(prec ) = 0.74083E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9374 7.3275 4.0331 2.6780 2.2106 1.7781 1.0251 1.0251 1.0994 1.0994 1.0869 1.0869 0.9668 0.8530 0.8530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2815.00729957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35577240 PAW double counting = 5713.93848830 -5652.47493706 entropy T*S EENTRO = 0.01826434 eigenvalues EBANDS = -563.32152259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44035213 eV energy without entropy = -90.45861647 energy(sigma->0) = -90.44644025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3776184E-04 (-0.4879080E-06) number of electron 50.0000139 magnetization augmentation part 2.0398199 magnetization Broyden mixing: rms(total) = 0.69134E-03 rms(broyden)= 0.69125E-03 rms(prec ) = 0.85936E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9854 7.5347 4.1689 2.4427 2.3701 2.3701 1.6186 1.0499 1.0499 1.1747 1.1747 1.0901 1.0901 0.8956 0.8752 0.8752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2815.01048125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35620548 PAW double counting = 5714.06974980 -5652.60631454 entropy T*S EENTRO = 0.01826659 eigenvalues EBANDS = -563.31869802 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44038990 eV energy without entropy = -90.45865648 energy(sigma->0) = -90.44647876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.4684387E-04 (-0.9686119E-06) number of electron 50.0000139 magnetization augmentation part 2.0398508 magnetization Broyden mixing: rms(total) = 0.39359E-03 rms(broyden)= 0.39344E-03 rms(prec ) = 0.50196E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9798 7.6965 4.6034 2.8445 2.7597 2.0729 1.6104 1.0340 1.0340 1.1098 1.1098 1.1063 1.1063 0.9088 0.9088 0.8858 0.8858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2814.99094480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35543403 PAW double counting = 5712.63765022 -5651.17421962 entropy T*S EENTRO = 0.01826397 eigenvalues EBANDS = -563.33750259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44043674 eV energy without entropy = -90.45870071 energy(sigma->0) = -90.44652473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4823581E-05 (-0.5291556E-06) number of electron 50.0000139 magnetization augmentation part 2.0398508 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.41573086 -Hartree energ DENC = -2814.98464941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35504181 PAW double counting = 5712.58746613 -5651.12388516 entropy T*S EENTRO = 0.01825910 eigenvalues EBANDS = -563.34355609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44044156 eV energy without entropy = -90.45870067 energy(sigma->0) = -90.44652793 -------------------------------------------------------------------------------------------------------- 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 -79.7073 2 -79.6858 3 -79.6413 4 -79.6307 5 -93.1411 6 -93.1028 7 -92.9683 8 -92.8412 9 -39.6760 10 -39.6642 11 -39.6256 12 -39.6288 13 -39.6142 14 -39.6164 15 -39.7470 16 -39.7597 17 -39.8952 18 -43.9212 E-fermi : -5.8319 XC(G=0): -2.6578 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2054 2.00000 2 -24.0135 2.00000 3 -23.6597 2.00000 4 -23.3454 2.00000 5 -14.1043 2.00000 6 -13.3410 2.00000 7 -12.6333 2.00000 8 -11.5721 2.00000 9 -10.5717 2.00000 10 -9.7509 2.00000 11 -9.4603 2.00000 12 -9.2711 2.00000 13 -9.0386 2.00000 14 -8.6008 2.00000 15 -8.4704 2.00000 16 -8.1974 2.00000 17 -7.9102 2.00000 18 -7.7152 2.00000 19 -7.1594 2.00000 20 -6.8262 2.00000 21 -6.6850 2.00000 22 -6.5581 2.00000 23 -6.3680 2.00100 24 -6.2103 2.02231 25 -5.9905 1.97648 26 -0.0301 0.00000 27 0.0517 0.00000 28 0.5472 0.00000 29 0.6730 0.00000 30 0.6931 0.00000 31 1.1061 0.00000 32 1.3891 0.00000 33 1.5250 0.00000 34 1.6105 0.00000 35 1.6745 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2061 2.00000 2 -24.0139 2.00000 3 -23.6602 2.00000 4 -23.3459 2.00000 5 -14.1045 2.00000 6 -13.3413 2.00000 7 -12.6338 2.00000 8 -11.5723 2.00000 9 -10.5712 2.00000 10 -9.7510 2.00000 11 -9.4628 2.00000 12 -9.2714 2.00000 13 -9.0383 2.00000 14 -8.6013 2.00000 15 -8.4702 2.00000 16 -8.1973 2.00000 17 -7.9113 2.00000 18 -7.7160 2.00000 19 -7.1618 2.00000 20 -6.8276 2.00000 21 -6.6855 2.00000 22 -6.5593 2.00000 23 -6.3707 2.00093 24 -6.2039 2.02447 25 -5.9968 1.99209 26 0.0559 0.00000 27 0.0820 0.00000 28 0.5685 0.00000 29 0.6830 0.00000 30 0.7585 0.00000 31 0.9449 0.00000 32 1.2503 0.00000 33 1.4482 0.00000 34 1.6810 0.00000 35 1.6856 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -90.4404415632 eV energy without entropy= -90.4587006664 energy(sigma->0) = -90.44652793 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.982 0.004 4.220 2 1.234 2.975 0.005 4.214 3 1.237 2.969 0.005 4.211 4 1.246 2.944 0.011 4.200 5 0.670 0.953 0.304 1.927 6 0.670 0.959 0.311 1.939 7 0.675 0.962 0.299 1.937 8 0.687 0.977 0.205 1.869 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 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 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.73 1.14 26.05 total amount of memory used by VASP MPI-rank0 218272. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1522. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.224 User time (sec): 157.468 System time (sec): 0.756 Elapsed time (sec): 158.369 Maximum memory used (kb): 889388. Average memory used (kb): N/A Minor page faults: 146636 Major page faults: 0 Voluntary context switches: 3009