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 05:46:39 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 0.475 0.244 0.489- 6 1.63 5 1.66 2 0.559 0.499 0.498- 6 1.64 8 1.65 3 0.280 0.362 0.640- 5 1.63 7 1.66 4 0.188 0.596 0.525- 18 0.98 7 1.66 5 0.327 0.227 0.563- 9 1.48 10 1.48 3 1.63 1 1.66 6 0.602 0.343 0.468- 11 1.49 12 1.50 1 1.63 2 1.64 7 0.244 0.522 0.663- 13 1.50 14 1.52 3 1.66 4 1.66 8 0.564 0.655 0.443- 17 1.49 15 1.51 16 1.51 2 1.65 9 0.338 0.116 0.661- 5 1.48 10 0.226 0.192 0.459- 5 1.48 11 0.644 0.337 0.326- 6 1.49 12 0.710 0.307 0.564- 6 1.50 13 0.133 0.522 0.764- 7 1.50 14 0.370 0.597 0.704- 7 1.52 15 0.477 0.732 0.539- 8 1.51 16 0.510 0.665 0.302- 8 1.51 17 0.703 0.706 0.441- 8 1.49 18 0.259 0.650 0.483- 4 0.98 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) 0.474523320 0.244410890 0.489422200 0.559205470 0.498702520 0.498126230 0.280449630 0.362267880 0.640270520 0.188047780 0.596480690 0.524590420 0.326816830 0.226703920 0.562564540 0.601935380 0.343138890 0.467664500 0.244062830 0.522221430 0.662665070 0.563628630 0.654645720 0.443090810 0.338228490 0.116176120 0.660814930 0.225682830 0.192134260 0.459477970 0.644443250 0.336963400 0.325500510 0.710438240 0.306644980 0.564137660 0.133407670 0.522097280 0.763781280 0.369937990 0.597265740 0.704474980 0.477003430 0.732286110 0.538982760 0.509858190 0.664641880 0.301992440 0.703485650 0.705823690 0.440995400 0.258930390 0.649912560 0.482505950 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) 0.47452332 0.24441089 0.48942220 0.55920547 0.49870252 0.49812623 0.28044963 0.36226788 0.64027052 0.18804778 0.59648069 0.52459042 0.32681683 0.22670392 0.56256454 0.60193538 0.34313889 0.46766450 0.24406283 0.52222143 0.66266507 0.56362863 0.65464572 0.44309081 0.33822849 0.11617612 0.66081493 0.22568283 0.19213426 0.45947797 0.64444325 0.33696340 0.32550051 0.71043824 0.30664498 0.56413766 0.13340767 0.52209728 0.76378128 0.36993799 0.59726574 0.70447498 0.47700343 0.73228611 0.53898276 0.50985819 0.66464188 0.30199244 0.70348565 0.70582369 0.44099540 0.25893039 0.64991256 0.48250595 position of ions in cartesian coordinates (Angst): 4.74523320 2.44410890 4.89422200 5.59205470 4.98702520 4.98126230 2.80449630 3.62267880 6.40270520 1.88047780 5.96480690 5.24590420 3.26816830 2.26703920 5.62564540 6.01935380 3.43138890 4.67664500 2.44062830 5.22221430 6.62665070 5.63628630 6.54645720 4.43090810 3.38228490 1.16176120 6.60814930 2.25682830 1.92134260 4.59477970 6.44443250 3.36963400 3.25500510 7.10438240 3.06644980 5.64137660 1.33407670 5.22097280 7.63781280 3.69937990 5.97265740 7.04474980 4.77003430 7.32286110 5.38982760 5.09858190 6.64641880 3.01992440 7.03485650 7.05823690 4.40995400 2.58930390 6.49912560 4.82505950 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1345 Maximum index for augmentation-charges 4060 (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) : 0.3672836E+03 (-0.1429228E+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 = 934.80936030 -Hartree energ DENC = -2731.31798386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87402311 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00568503 eigenvalues EBANDS = -268.80093823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.28359427 eV energy without entropy = 367.28927930 energy(sigma->0) = 367.28548928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.3631408E+03 (-0.3492059E+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 = 934.80936030 -Hartree energ DENC = -2731.31798386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87402311 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00833655 eigenvalues EBANDS = -631.95571583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.14283826 eV energy without entropy = 4.13450171 energy(sigma->0) = 4.14005941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9954127E+02 (-0.9920480E+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 = 934.80936030 -Hartree energ DENC = -2731.31798386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87402311 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02407788 eigenvalues EBANDS = -731.51273207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.39843666 eV energy without entropy = -95.42251453 energy(sigma->0) = -95.40646262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4498026E+01 (-0.4487380E+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 = 934.80936030 -Hartree energ DENC = -2731.31798386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87402311 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02901916 eigenvalues EBANDS = -736.01569912 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.89646243 eV energy without entropy = -99.92548158 energy(sigma->0) = -99.90613548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8987373E-01 (-0.8982907E-01) number of electron 50.0000079 magnetization augmentation part 2.6618987 magnetization Broyden mixing: rms(total) = 0.22029E+01 rms(broyden)= 0.22019E+01 rms(prec ) = 0.27104E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2731.31798386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87402311 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02892286 eigenvalues EBANDS = -736.10547655 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.98633616 eV energy without entropy = -100.01525902 energy(sigma->0) = -99.99597711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8471609E+01 (-0.3070741E+01) number of electron 50.0000067 magnetization augmentation part 2.0989267 magnetization Broyden mixing: rms(total) = 0.11594E+01 rms(broyden)= 0.11591E+01 rms(prec ) = 0.12912E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1608 1.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2833.08274644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.56182581 PAW double counting = 3084.22203592 -3022.60348676 entropy T*S EENTRO = 0.02695525 eigenvalues EBANDS = -631.08382264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.51472737 eV energy without entropy = -91.54168262 energy(sigma->0) = -91.52371245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7821974E+00 (-0.1772678E+00) number of electron 50.0000064 magnetization augmentation part 2.0143710 magnetization Broyden mixing: rms(total) = 0.47986E+00 rms(broyden)= 0.47979E+00 rms(prec ) = 0.58478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2560 1.1343 1.3777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2858.33754714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.57924036 PAW double counting = 4664.47273069 -4602.94405920 entropy T*S EENTRO = 0.02378149 eigenvalues EBANDS = -606.97118763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73252993 eV energy without entropy = -90.75631142 energy(sigma->0) = -90.74045709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3664793E+00 (-0.5215067E-01) number of electron 50.0000065 magnetization augmentation part 2.0371217 magnetization Broyden mixing: rms(total) = 0.16908E+00 rms(broyden)= 0.16906E+00 rms(prec ) = 0.22965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 2.2146 1.0948 1.0948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2873.20934408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.78856331 PAW double counting = 5358.00598124 -5296.47935350 entropy T*S EENTRO = 0.01990015 eigenvalues EBANDS = -592.93630921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36605060 eV energy without entropy = -90.38595074 energy(sigma->0) = -90.37268398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8616934E-01 (-0.1370382E-01) number of electron 50.0000066 magnetization augmentation part 2.0395444 magnetization Broyden mixing: rms(total) = 0.43420E-01 rms(broyden)= 0.43397E-01 rms(prec ) = 0.85435E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5043 2.3484 1.0996 1.0996 1.4694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2889.29323946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.81681361 PAW double counting = 5674.17053898 -5612.70323981 entropy T*S EENTRO = 0.01836508 eigenvalues EBANDS = -577.73363115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27988126 eV energy without entropy = -90.29824634 energy(sigma->0) = -90.28600295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.6225535E-02 (-0.4199707E-02) number of electron 50.0000065 magnetization augmentation part 2.0292713 magnetization Broyden mixing: rms(total) = 0.30811E-01 rms(broyden)= 0.30797E-01 rms(prec ) = 0.54171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5242 2.2336 2.2336 0.9215 1.1161 1.1161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2897.58107206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15436087 PAW double counting = 5700.05031978 -5638.59419786 entropy T*S EENTRO = 0.01844348 eigenvalues EBANDS = -569.76602143 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27365572 eV energy without entropy = -90.29209920 energy(sigma->0) = -90.27980355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3029671E-02 (-0.6487697E-03) number of electron 50.0000065 magnetization augmentation part 2.0314461 magnetization Broyden mixing: rms(total) = 0.14273E-01 rms(broyden)= 0.14271E-01 rms(prec ) = 0.34167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5326 2.6425 1.9969 1.0717 1.0717 1.2063 1.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2898.83617784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12409616 PAW double counting = 5654.31711726 -5592.83059884 entropy T*S EENTRO = 0.01864450 eigenvalues EBANDS = -568.51427814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27668539 eV energy without entropy = -90.29532989 energy(sigma->0) = -90.28290023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.2591449E-02 (-0.6189378E-03) number of electron 50.0000066 magnetization augmentation part 2.0349783 magnetization Broyden mixing: rms(total) = 0.11469E-01 rms(broyden)= 0.11459E-01 rms(prec ) = 0.23419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5376 2.6550 2.6550 0.9679 1.1410 1.1410 1.1015 1.1015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2901.40631075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19871694 PAW double counting = 5651.29159099 -5589.79337850 entropy T*S EENTRO = 0.01846754 eigenvalues EBANDS = -566.03287456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27927684 eV energy without entropy = -90.29774438 energy(sigma->0) = -90.28543269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 797 total energy-change (2. order) :-0.2906045E-02 (-0.1267194E-03) number of electron 50.0000066 magnetization augmentation part 2.0344915 magnetization Broyden mixing: rms(total) = 0.79495E-02 rms(broyden)= 0.79487E-02 rms(prec ) = 0.15118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6947 3.6539 2.5909 1.9999 0.9130 1.0777 1.0777 1.1221 1.1221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2902.60692993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18883282 PAW double counting = 5628.98882349 -5567.48508728 entropy T*S EENTRO = 0.01871164 eigenvalues EBANDS = -564.83104512 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28218289 eV energy without entropy = -90.30089452 energy(sigma->0) = -90.28842010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.3193939E-02 (-0.1573017E-03) number of electron 50.0000065 magnetization augmentation part 2.0329889 magnetization Broyden mixing: rms(total) = 0.61112E-02 rms(broyden)= 0.61079E-02 rms(prec ) = 0.95323E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7266 4.4145 2.5887 2.2915 1.1337 1.1337 1.0172 0.9143 1.0228 1.0228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2904.13726483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22463950 PAW double counting = 5641.63165732 -5580.12906794 entropy T*S EENTRO = 0.01892151 eigenvalues EBANDS = -563.33877386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28537683 eV energy without entropy = -90.30429833 energy(sigma->0) = -90.29168400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) :-0.2479213E-02 (-0.5472952E-04) number of electron 50.0000066 magnetization augmentation part 2.0321596 magnetization Broyden mixing: rms(total) = 0.36473E-02 rms(broyden)= 0.36453E-02 rms(prec ) = 0.56971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8102 5.2908 2.7243 2.3034 1.5274 1.0848 1.0848 0.9577 0.9577 1.0856 1.0856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2904.62192269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23517853 PAW double counting = 5645.04973394 -5583.54976599 entropy T*S EENTRO = 0.01900225 eigenvalues EBANDS = -562.86459358 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28785604 eV energy without entropy = -90.30685830 energy(sigma->0) = -90.29419013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1670899E-02 (-0.7046183E-04) number of electron 50.0000066 magnetization augmentation part 2.0338759 magnetization Broyden mixing: rms(total) = 0.42486E-02 rms(broyden)= 0.42453E-02 rms(prec ) = 0.56731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8811 6.1971 3.0784 2.5122 1.7780 1.0037 1.0037 1.1080 1.1080 1.0110 1.0110 0.8804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2904.53255395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21875984 PAW double counting = 5639.90765063 -5578.40298599 entropy T*S EENTRO = 0.01917272 eigenvalues EBANDS = -562.94408168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28952694 eV energy without entropy = -90.30869966 energy(sigma->0) = -90.29591785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.6016700E-03 (-0.1901847E-04) number of electron 50.0000066 magnetization augmentation part 2.0335620 magnetization Broyden mixing: rms(total) = 0.20793E-02 rms(broyden)= 0.20784E-02 rms(prec ) = 0.27014E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7834 6.3537 2.9792 2.4454 1.8632 0.9571 0.9571 1.0889 1.0889 1.0369 1.0369 0.9177 0.6754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2904.62749173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22089602 PAW double counting = 5642.37697024 -5580.87338561 entropy T*S EENTRO = 0.01932430 eigenvalues EBANDS = -562.85095334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29012861 eV energy without entropy = -90.30945291 energy(sigma->0) = -90.29657004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.8122291E-04 (-0.4325229E-05) number of electron 50.0000066 magnetization augmentation part 2.0334102 magnetization Broyden mixing: rms(total) = 0.11547E-02 rms(broyden)= 0.11541E-02 rms(prec ) = 0.17053E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8116 6.6720 3.1579 2.5156 2.0107 1.1087 1.1087 0.9426 1.0599 1.0599 1.0453 1.0453 0.9119 0.9119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2904.61522304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22034950 PAW double counting = 5642.39520360 -5580.89173366 entropy T*S EENTRO = 0.01931570 eigenvalues EBANDS = -562.86263342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29020983 eV energy without entropy = -90.30952554 energy(sigma->0) = -90.29664840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 555 total energy-change (2. order) :-0.3253900E-03 (-0.5353553E-05) number of electron 50.0000066 magnetization augmentation part 2.0331396 magnetization Broyden mixing: rms(total) = 0.85213E-03 rms(broyden)= 0.85124E-03 rms(prec ) = 0.11937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8937 7.5280 3.7780 2.5776 2.3321 1.5671 0.9267 0.9267 1.0403 1.0403 1.0483 1.0483 0.9282 0.9282 0.8413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2904.62233329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22047958 PAW double counting = 5643.28797536 -5581.78478251 entropy T*S EENTRO = 0.01935636 eigenvalues EBANDS = -562.85574222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29053522 eV energy without entropy = -90.30989159 energy(sigma->0) = -90.29698734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1138886E-03 (-0.1180905E-05) number of electron 50.0000066 magnetization augmentation part 2.0331745 magnetization Broyden mixing: rms(total) = 0.65034E-03 rms(broyden)= 0.65023E-03 rms(prec ) = 0.88170E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8639 7.5417 4.0487 2.6389 2.3725 1.7111 0.9200 0.9200 1.0343 1.0343 1.0579 1.0579 0.9472 0.9472 0.9143 0.8127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2904.58375574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21839004 PAW double counting = 5642.73332440 -5581.22968233 entropy T*S EENTRO = 0.01939718 eigenvalues EBANDS = -562.89283416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29064911 eV energy without entropy = -90.31004629 energy(sigma->0) = -90.29711484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3059670E-04 (-0.1147594E-05) number of electron 50.0000066 magnetization augmentation part 2.0333268 magnetization Broyden mixing: rms(total) = 0.32998E-03 rms(broyden)= 0.32938E-03 rms(prec ) = 0.48853E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8931 7.7016 4.4082 2.6664 2.4716 1.5818 0.9876 0.9876 1.2330 1.2330 1.1132 1.1132 1.0469 0.9439 0.8951 0.9536 0.9536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2904.56550138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21760989 PAW double counting = 5642.39454970 -5580.89065757 entropy T*S EENTRO = 0.01944379 eigenvalues EBANDS = -562.91063564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29067971 eV energy without entropy = -90.31012350 energy(sigma->0) = -90.29716097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.2376171E-04 (-0.6967229E-06) number of electron 50.0000066 magnetization augmentation part 2.0332582 magnetization Broyden mixing: rms(total) = 0.29474E-03 rms(broyden)= 0.29439E-03 rms(prec ) = 0.41196E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8925 7.9344 4.5860 2.8788 2.5407 1.9503 1.1396 1.1396 1.0058 1.0058 1.1421 1.1421 1.1059 1.0375 0.9344 0.8859 0.8719 0.8719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2904.57854559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21841083 PAW double counting = 5642.60916489 -5581.10575237 entropy T*S EENTRO = 0.01952832 eigenvalues EBANDS = -562.89802105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29070347 eV energy without entropy = -90.31023179 energy(sigma->0) = -90.29721291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3557421E-05 (-0.1926420E-06) number of electron 50.0000066 magnetization augmentation part 2.0332582 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 934.80936030 -Hartree energ DENC = -2904.57468024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21828864 PAW double counting = 5642.49452329 -5580.99106361 entropy T*S EENTRO = 0.01954573 eigenvalues EBANDS = -562.90183234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29070703 eV energy without entropy = -90.31025275 energy(sigma->0) = -90.29722227 -------------------------------------------------------------------------------------------------------- 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 -79.7416 2 -79.7328 3 -79.5983 4 -79.5781 5 -93.1179 6 -93.1296 7 -92.9939 8 -92.9731 9 -39.6502 10 -39.6393 11 -39.7044 12 -39.6489 13 -39.5054 14 -39.4163 15 -39.9660 16 -39.8160 17 -39.8967 18 -43.7748 E-fermi : -5.7501 XC(G=0): -2.6368 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1937 2.00000 2 -23.9914 2.00000 3 -23.6471 2.00000 4 -23.3356 2.00000 5 -14.0647 2.00000 6 -13.4171 2.00000 7 -12.4601 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0.410E+02 0.192E+02 -.744E+01 0.301E-02 -.130E-01 -.572E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74523 2.44411 4.89422 -0.539758 -0.195952 0.150476 5.59205 4.98703 4.98126 -0.041070 0.325496 -0.040470 2.80450 3.62268 6.40271 -0.045581 0.339785 0.056100 1.88048 5.96481 5.24590 0.471323 0.121837 -0.010803 3.26817 2.26704 5.62565 0.186126 0.019140 -0.109070 6.01935 3.43139 4.67664 0.349890 0.220651 0.031814 2.44063 5.22221 6.62665 0.227650 -0.107639 0.229319 5.63629 6.54646 4.43091 -0.115969 -0.110786 -0.071851 3.38228 1.16176 6.60815 0.048554 -0.015576 0.102892 2.25683 1.92134 4.59478 0.027544 0.022571 -0.130142 6.44443 3.36963 3.25501 0.083715 -0.176220 -0.065418 7.10438 3.06645 5.64138 -0.091538 -0.033472 -0.148696 1.33408 5.22097 7.63781 0.206585 0.101116 -0.189662 3.69938 5.97266 7.04475 -0.512378 -0.365570 0.033278 4.77003 7.32286 5.38983 0.166367 0.010569 -0.280060 5.09858 6.64642 3.01992 0.008256 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2.926 0.011 4.187 5 0.670 0.954 0.307 1.932 6 0.673 0.964 0.315 1.951 7 0.671 0.940 0.286 1.898 8 0.686 0.969 0.198 1.853 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 0.151 0.001 0.000 0.151 13 0.150 0.001 0.000 0.151 14 0.148 0.001 0.000 0.149 15 0.149 0.001 0.000 0.149 16 0.148 0.001 0.000 0.149 17 0.150 0.001 0.000 0.151 18 0.151 0.005 0.000 0.157 -------------------------------------------------- tot 9.16 15.69 1.13 25.98 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 159.585 User time (sec): 158.725 System time (sec): 0.860 Elapsed time (sec): 159.712 Maximum memory used (kb): 885476. Average memory used (kb): N/A Minor page faults: 163400 Major page faults: 0 Voluntary context switches: 2990