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 03:40:16 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.464 0.247 0.486- 6 1.64 5 1.65 2 0.534 0.496 0.413- 6 1.63 8 1.66 3 0.304 0.353 0.678- 5 1.63 7 1.64 4 0.306 0.592 0.572- 18 0.97 7 1.65 5 0.326 0.231 0.574- 9 1.49 10 1.49 3 1.63 1 1.65 6 0.588 0.345 0.443- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.260 0.509 0.706- 14 1.48 13 1.50 3 1.64 4 1.65 8 0.551 0.660 0.400- 16 1.50 15 1.50 17 1.52 2 1.66 9 0.336 0.105 0.653- 5 1.49 10 0.215 0.221 0.474- 5 1.49 11 0.648 0.289 0.319- 6 1.48 12 0.691 0.348 0.550- 6 1.49 13 0.113 0.521 0.730- 7 1.50 14 0.342 0.555 0.821- 7 1.48 15 0.421 0.733 0.413- 8 1.50 16 0.606 0.691 0.263- 8 1.50 17 0.648 0.711 0.506- 8 1.52 18 0.258 0.666 0.532- 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) 0.464126480 0.246678820 0.485730280 0.533754370 0.495782840 0.412696840 0.304197030 0.353465130 0.677698020 0.305963580 0.592422300 0.571681370 0.325685000 0.230545130 0.573536850 0.588076710 0.344513420 0.442647930 0.260090310 0.509243580 0.706287290 0.551433670 0.660145070 0.400240820 0.336240730 0.105382520 0.653031580 0.215217100 0.221011010 0.473926850 0.647642830 0.288677880 0.319043290 0.691084430 0.348021320 0.549981880 0.112805350 0.521397770 0.729635070 0.342313410 0.554579390 0.820655070 0.420729090 0.733258050 0.413072500 0.605544170 0.690635730 0.263373270 0.647548780 0.710872840 0.505921310 0.257633030 0.665885060 0.531897830 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) 0.46412648 0.24667882 0.48573028 0.53375437 0.49578284 0.41269684 0.30419703 0.35346513 0.67769802 0.30596358 0.59242230 0.57168137 0.32568500 0.23054513 0.57353685 0.58807671 0.34451342 0.44264793 0.26009031 0.50924358 0.70628729 0.55143367 0.66014507 0.40024082 0.33624073 0.10538252 0.65303158 0.21521710 0.22101101 0.47392685 0.64764283 0.28867788 0.31904329 0.69108443 0.34802132 0.54998188 0.11280535 0.52139777 0.72963507 0.34231341 0.55457939 0.82065507 0.42072909 0.73325805 0.41307250 0.60554417 0.69063573 0.26337327 0.64754878 0.71087284 0.50592131 0.25763303 0.66588506 0.53189783 position of ions in cartesian coordinates (Angst): 4.64126480 2.46678820 4.85730280 5.33754370 4.95782840 4.12696840 3.04197030 3.53465130 6.77698020 3.05963580 5.92422300 5.71681370 3.25685000 2.30545130 5.73536850 5.88076710 3.44513420 4.42647930 2.60090310 5.09243580 7.06287290 5.51433670 6.60145070 4.00240820 3.36240730 1.05382520 6.53031580 2.15217100 2.21011010 4.73926850 6.47642830 2.88677880 3.19043290 6.91084430 3.48021320 5.49981880 1.12805350 5.21397770 7.29635070 3.42313410 5.54579390 8.20655070 4.20729090 7.33258050 4.13072500 6.05544170 6.90635730 2.63373270 6.47548780 7.10872840 5.05921310 2.57633030 6.65885060 5.31897830 -------------------------------------------------------------------------------------------------------- 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 1344 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 : 640 total energy-change (2. order) : 0.3641217E+03 (-0.1435252E+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 = 976.82679009 -Hartree energ DENC = -2770.45294186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96736532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00816572 eigenvalues EBANDS = -274.93620373 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.12166209 eV energy without entropy = 364.12982780 energy(sigma->0) = 364.12438399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3630296E+03 (-0.3501868E+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 = 976.82679009 -Hartree energ DENC = -2770.45294186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96736532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00990300 eigenvalues EBANDS = -637.98383419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.09210035 eV energy without entropy = 1.08219735 energy(sigma->0) = 1.08879935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.9686860E+02 (-0.9654165E+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 = 976.82679009 -Hartree energ DENC = -2770.45294186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96736532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02303932 eigenvalues EBANDS = -734.86557131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.77650046 eV energy without entropy = -95.79953977 energy(sigma->0) = -95.78418023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4342601E+01 (-0.4332157E+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 = 976.82679009 -Hartree energ DENC = -2770.45294186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96736532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02993587 eigenvalues EBANDS = -739.21506905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.11910165 eV energy without entropy = -100.14903752 energy(sigma->0) = -100.12908027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8251634E-01 (-0.8248362E-01) number of electron 49.9999855 magnetization augmentation part 2.6844448 magnetization Broyden mixing: rms(total) = 0.22281E+01 rms(broyden)= 0.22271E+01 rms(prec ) = 0.27407E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2770.45294186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96736532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02932883 eigenvalues EBANDS = -739.29697835 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20161799 eV energy without entropy = -100.23094681 energy(sigma->0) = -100.21139426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8656461E+01 (-0.3077405E+01) number of electron 49.9999878 magnetization augmentation part 2.1232046 magnetization Broyden mixing: rms(total) = 0.11632E+01 rms(broyden)= 0.11628E+01 rms(prec ) = 0.12996E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1728 1.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2874.43613665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67821073 PAW double counting = 3109.00658236 -3047.43573815 entropy T*S EENTRO = 0.02946589 eigenvalues EBANDS = -631.84948275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.54515729 eV energy without entropy = -91.57462318 energy(sigma->0) = -91.55497925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8474114E+00 (-0.1800276E+00) number of electron 49.9999881 magnetization augmentation part 2.0358336 magnetization Broyden mixing: rms(total) = 0.48230E+00 rms(broyden)= 0.48223E+00 rms(prec ) = 0.59147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2704 1.1343 1.4066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2901.68696398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.78393118 PAW double counting = 4732.23001515 -4670.78257912 entropy T*S EENTRO = 0.02810195 eigenvalues EBANDS = -605.73219232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.69774585 eV energy without entropy = -90.72584780 energy(sigma->0) = -90.70711316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4008098E+00 (-0.5475141E-01) number of electron 49.9999880 magnetization augmentation part 2.0571859 magnetization Broyden mixing: rms(total) = 0.16504E+00 rms(broyden)= 0.16503E+00 rms(prec ) = 0.23106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4628 2.1779 1.1053 1.1053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2917.69764649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.04609176 PAW double counting = 5461.60487250 -5400.16577791 entropy T*S EENTRO = 0.02843148 eigenvalues EBANDS = -590.57484863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29693601 eV energy without entropy = -90.32536749 energy(sigma->0) = -90.30641317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9682255E-01 (-0.1336406E-01) number of electron 49.9999880 magnetization augmentation part 2.0607152 magnetization Broyden mixing: rms(total) = 0.43283E-01 rms(broyden)= 0.43261E-01 rms(prec ) = 0.91383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 2.3681 1.1128 1.1128 1.3731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2934.12055389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05516651 PAW double counting = 5753.44008716 -5692.05374962 entropy T*S EENTRO = 0.02816954 eigenvalues EBANDS = -575.01117446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20011347 eV energy without entropy = -90.22828301 energy(sigma->0) = -90.20950331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8775996E-02 (-0.4545556E-02) number of electron 49.9999880 magnetization augmentation part 2.0502100 magnetization Broyden mixing: rms(total) = 0.33630E-01 rms(broyden)= 0.33616E-01 rms(prec ) = 0.60404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5681 2.2877 2.2877 0.9465 1.1592 1.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2942.84846380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41471068 PAW double counting = 5789.16885808 -5727.79586387 entropy T*S EENTRO = 0.02828752 eigenvalues EBANDS = -566.62080737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19133747 eV energy without entropy = -90.21962499 energy(sigma->0) = -90.20076665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.5601017E-02 (-0.1356741E-02) number of electron 49.9999880 magnetization augmentation part 2.0573664 magnetization Broyden mixing: rms(total) = 0.17601E-01 rms(broyden)= 0.17586E-01 rms(prec ) = 0.36467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5158 2.4835 2.4835 1.1552 1.1552 0.9087 0.9087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2944.61228930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35348804 PAW double counting = 5717.58694303 -5656.16759892 entropy T*S EENTRO = 0.02806411 eigenvalues EBANDS = -564.84748673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19693849 eV energy without entropy = -90.22500260 energy(sigma->0) = -90.20629319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1226890E-02 (-0.3709562E-03) number of electron 49.9999880 magnetization augmentation part 2.0563999 magnetization Broyden mixing: rms(total) = 0.14888E-01 rms(broyden)= 0.14887E-01 rms(prec ) = 0.27007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5205 2.7315 2.6342 1.1677 1.1677 0.9338 1.0041 1.0041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2947.20330872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44262818 PAW double counting = 5727.97966200 -5666.55915533 entropy T*S EENTRO = 0.02818206 eigenvalues EBANDS = -562.34811485 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19816538 eV energy without entropy = -90.22634744 energy(sigma->0) = -90.20755940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3666402E-02 (-0.4873775E-03) number of electron 49.9999880 magnetization augmentation part 2.0527920 magnetization Broyden mixing: rms(total) = 0.90145E-02 rms(broyden)= 0.90016E-02 rms(prec ) = 0.16779E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6229 3.2709 2.3378 2.3378 1.1526 1.1526 0.9519 0.8897 0.8897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2948.98747256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47925492 PAW double counting = 5727.98290808 -5666.55977352 entropy T*S EENTRO = 0.02825967 eigenvalues EBANDS = -560.60694965 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20183178 eV energy without entropy = -90.23009145 energy(sigma->0) = -90.21125167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.3579940E-02 (-0.1009160E-03) number of electron 49.9999880 magnetization augmentation part 2.0528573 magnetization Broyden mixing: rms(total) = 0.66437E-02 rms(broyden)= 0.66431E-02 rms(prec ) = 0.10516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7673 4.6833 2.6203 2.3077 1.1960 1.1960 1.0543 0.9422 0.9532 0.9532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2950.26756656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50621747 PAW double counting = 5732.98913455 -5671.56178983 entropy T*S EENTRO = 0.02821305 eigenvalues EBANDS = -559.36156168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20541172 eV energy without entropy = -90.23362477 energy(sigma->0) = -90.21481607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2520641E-02 (-0.7633642E-04) number of electron 49.9999880 magnetization augmentation part 2.0533533 magnetization Broyden mixing: rms(total) = 0.23600E-02 rms(broyden)= 0.23549E-02 rms(prec ) = 0.47980E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8164 5.4628 2.6838 2.2037 1.6490 1.1668 1.1668 0.9592 0.9592 0.9566 0.9566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2950.58638144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49738088 PAW double counting = 5724.04256703 -5662.61521440 entropy T*S EENTRO = 0.02820154 eigenvalues EBANDS = -559.03642726 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20793236 eV energy without entropy = -90.23613391 energy(sigma->0) = -90.21733288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.1806559E-02 (-0.2084639E-04) number of electron 49.9999880 magnetization augmentation part 2.0537172 magnetization Broyden mixing: rms(total) = 0.18805E-02 rms(broyden)= 0.18799E-02 rms(prec ) = 0.31424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8694 6.0368 2.8957 2.3971 1.9253 0.9706 0.9706 1.2044 1.2044 1.0654 0.9466 0.9466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2950.54201950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48669373 PAW double counting = 5723.46193403 -5662.03374486 entropy T*S EENTRO = 0.02821163 eigenvalues EBANDS = -559.07275523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20973892 eV energy without entropy = -90.23795055 energy(sigma->0) = -90.21914280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.8583699E-03 (-0.8890926E-05) number of electron 49.9999880 magnetization augmentation part 2.0539507 magnetization Broyden mixing: rms(total) = 0.13996E-02 rms(broyden)= 0.13993E-02 rms(prec ) = 0.20336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9009 6.4238 3.0581 2.5431 2.0828 1.4793 0.9717 0.9717 1.1822 1.1822 0.9888 0.9888 0.9386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2950.57320097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48479472 PAW double counting = 5724.79107958 -5663.36290897 entropy T*S EENTRO = 0.02821238 eigenvalues EBANDS = -559.04051531 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21059729 eV energy without entropy = -90.23880967 energy(sigma->0) = -90.22000142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.3728662E-03 (-0.7163871E-05) number of electron 49.9999880 magnetization augmentation part 2.0534638 magnetization Broyden mixing: rms(total) = 0.72791E-03 rms(broyden)= 0.72677E-03 rms(prec ) = 0.10587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9373 7.0002 3.7129 2.5944 2.3015 0.9754 0.9754 1.3322 1.1415 1.1415 1.0702 1.0702 0.9348 0.9348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2950.61741424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48706881 PAW double counting = 5726.62591900 -5665.19883061 entropy T*S EENTRO = 0.02821024 eigenvalues EBANDS = -558.99786464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21097016 eV energy without entropy = -90.23918040 energy(sigma->0) = -90.22037357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.1014341E-03 (-0.7424513E-06) number of electron 49.9999880 magnetization augmentation part 2.0534934 magnetization Broyden mixing: rms(total) = 0.48191E-03 rms(broyden)= 0.48187E-03 rms(prec ) = 0.68489E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9598 7.4041 3.9620 2.5163 2.2895 0.9693 0.9693 1.3498 1.3498 1.2076 1.2076 1.2555 0.9369 1.0098 1.0098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2950.59165684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48537603 PAW double counting = 5726.36656902 -5664.93925453 entropy T*S EENTRO = 0.02821213 eigenvalues EBANDS = -559.02225867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21107159 eV energy without entropy = -90.23928372 energy(sigma->0) = -90.22047563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.7535604E-04 (-0.1102202E-05) number of electron 49.9999880 magnetization augmentation part 2.0535644 magnetization Broyden mixing: rms(total) = 0.18608E-03 rms(broyden)= 0.18565E-03 rms(prec ) = 0.29947E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9859 7.5763 4.4767 2.6764 2.4336 2.0284 1.1232 1.1232 0.9637 0.9637 1.1794 1.1794 1.1820 0.9143 0.9842 0.9842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2950.58652050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48535752 PAW double counting = 5725.92733393 -5664.49992259 entropy T*S EENTRO = 0.02821455 eigenvalues EBANDS = -559.02755114 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21114695 eV energy without entropy = -90.23936150 energy(sigma->0) = -90.22055180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.3838628E-04 (-0.4379996E-06) number of electron 49.9999880 magnetization augmentation part 2.0535570 magnetization Broyden mixing: rms(total) = 0.16126E-03 rms(broyden)= 0.16121E-03 rms(prec ) = 0.22488E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9669 7.6883 4.6449 2.7538 2.3678 2.1043 1.2564 1.2564 0.9681 0.9681 1.1471 1.1471 1.2365 0.9228 0.9228 1.0433 1.0433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2950.58806169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48562772 PAW double counting = 5725.82023286 -5664.39286685 entropy T*S EENTRO = 0.02821306 eigenvalues EBANDS = -559.02627172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21118533 eV energy without entropy = -90.23939839 energy(sigma->0) = -90.22058969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.9059730E-05 (-0.1545467E-06) number of electron 49.9999880 magnetization augmentation part 2.0535570 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 976.82679009 -Hartree energ DENC = -2950.58824926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48567234 PAW double counting = 5725.83290403 -5664.40555557 entropy T*S EENTRO = 0.02821115 eigenvalues EBANDS = -559.02611836 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21119439 eV energy without entropy = -90.23940555 energy(sigma->0) = -90.22059811 -------------------------------------------------------------------------------------------------------- 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 -79.6483 2 -79.5695 3 -79.6123 4 -79.4928 5 -93.0448 6 -93.0506 7 -92.9190 8 -92.7276 9 -39.6077 10 -39.5676 11 -39.6286 12 -39.6767 13 -39.5374 14 -39.3989 15 -39.6029 16 -39.4754 17 -39.5532 18 -43.9724 E-fermi : -5.7000 XC(G=0): -2.6449 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1930 2.00000 2 -23.8877 2.00000 3 -23.5770 2.00000 4 -23.2594 2.00000 5 -14.0796 2.00000 6 -13.3936 2.00000 7 -12.5903 2.00000 8 -11.4884 2.00000 9 -10.4350 2.00000 10 -9.8477 2.00000 11 -9.3593 2.00000 12 -9.2568 2.00000 13 -8.8135 2.00000 14 -8.7775 2.00000 15 -8.3420 2.00000 16 -8.0534 2.00000 17 -7.8119 2.00000 18 -7.2451 2.00000 19 -7.1692 2.00000 20 -6.9255 2.00000 21 -6.6984 2.00000 22 -6.3702 2.00002 23 -6.1451 2.00722 24 -5.9385 2.07059 25 -5.8405 1.92140 26 -0.0471 0.00000 27 0.2030 0.00000 28 0.5096 0.00000 29 0.6538 0.00000 30 0.9559 0.00000 31 1.1579 0.00000 32 1.4090 0.00000 33 1.5214 0.00000 34 1.5848 0.00000 35 1.7590 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1936 2.00000 2 -23.8881 2.00000 3 -23.5776 2.00000 4 -23.2599 2.00000 5 -14.0798 2.00000 6 -13.3939 2.00000 7 -12.5907 2.00000 8 -11.4891 2.00000 9 -10.4338 2.00000 10 -9.8486 2.00000 11 -9.3624 2.00000 12 -9.2567 2.00000 13 -8.8125 2.00000 14 -8.7772 2.00000 15 -8.3424 2.00000 16 -8.0546 2.00000 17 -7.8127 2.00000 18 -7.2456 2.00000 19 -7.1698 2.00000 20 -6.9277 2.00000 21 -6.6987 2.00000 22 -6.3722 2.00002 23 -6.1460 2.00709 24 -5.9362 2.07030 25 -5.8444 1.93476 26 0.1421 0.00000 27 0.2719 0.00000 28 0.4990 0.00000 29 0.5758 0.00000 30 0.8537 0.00000 31 1.0045 0.00000 32 1.2635 0.00000 33 1.4428 0.00000 34 1.5936 0.00000 35 1.7246 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-3160.91591 -972.08664 36.35154 209.14366 1114.71100 n-local 15.51607 15.58462 16.46974 -0.64029 0.25756 0.66986 augment 7.90789 6.30650 7.90137 0.63301 0.58661 0.18470 Kinetic 757.84071 716.64054 761.49400 8.40263 10.28197 8.09806 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.1711019 -3.2917406 -2.3873416 0.1690619 -0.1480554 -0.7876949 in kB -5.0806676 -5.2739522 -3.8249447 0.2708672 -0.2372111 -1.2620269 external PRESSURE = -4.7265215 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.466E+02 0.180E+03 0.688E+02 0.485E+02 -.196E+03 -.775E+02 -.190E+01 0.163E+02 0.883E+01 0.239E-03 -.798E-03 -.361E-03 -.532E+02 -.520E+02 0.106E+03 0.387E+02 0.504E+02 -.110E+03 0.147E+02 0.192E+01 0.357E+01 0.217E-03 -.653E-04 0.266E-04 0.635E+02 0.793E+02 -.169E+03 -.586E+02 -.845E+02 0.184E+03 -.504E+01 0.525E+01 -.154E+02 0.397E-04 -.428E-03 0.168E-04 0.495E+02 -.134E+03 0.270E+02 -.194E+02 0.119E+03 -.370E+02 -.301E+02 0.149E+02 0.100E+02 0.393E-03 0.951E-04 -.276E-04 0.983E+02 0.151E+03 -.579E+00 -.101E+03 -.154E+03 0.281E+00 0.255E+01 0.227E+01 -.204E-01 0.523E-03 -.214E-03 -.309E-03 -.165E+03 0.635E+02 0.398E+02 0.169E+03 -.644E+02 -.404E+02 -.385E+01 0.100E+01 0.488E+00 -.264E-03 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3.25685 2.30545 5.73537 0.092581 -0.263967 -0.318804 5.88077 3.44513 4.42648 -0.021982 0.150919 -0.103630 2.60090 5.09244 7.06287 0.033818 0.039755 -0.142869 5.51434 6.60145 4.00241 0.080285 0.004033 0.020061 3.36241 1.05383 6.53032 0.019623 -0.010635 0.017859 2.15217 2.21011 4.73927 -0.081473 0.055781 0.066915 6.47643 2.88678 3.19043 0.006359 -0.068366 -0.134513 6.91084 3.48021 5.49982 -0.011485 0.024005 0.137833 1.12805 5.21398 7.29635 0.106340 -0.058312 0.028234 3.42313 5.54579 8.20655 -0.075838 0.000690 0.168080 4.20729 7.33258 4.13072 0.311586 -0.130608 -0.136487 6.05544 6.90636 2.63373 0.032309 -0.044461 0.160359 6.47549 7.10873 5.05921 -0.243428 -0.142401 -0.244300 2.57633 6.65885 5.31898 -0.178765 0.012965 0.101799 ----------------------------------------------------------------------------------- total drift: 0.013395 -0.002650 0.004156 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2111943934 eV energy without entropy= -90.2394055454 energy(sigma->0) = -90.22059811 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.974 0.005 4.215 2 1.232 2.974 0.004 4.211 3 1.234 2.985 0.005 4.224 4 1.241 2.966 0.010 4.216 5 0.671 0.961 0.313 1.944 6 0.669 0.963 0.314 1.946 7 0.674 0.961 0.302 1.937 8 0.682 0.956 0.196 1.834 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.154 0.001 0.000 0.155 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.150 17 0.148 0.001 0.000 0.148 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.75 1.15 26.06 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): 157.735 User time (sec): 156.955 System time (sec): 0.780 Elapsed time (sec): 157.872 Maximum memory used (kb): 888404. Average memory used (kb): N/A Minor page faults: 174945 Major page faults: 0 Voluntary context switches: 2235