vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:20:57 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 0.471 0.220 0.490- 6 1.65 5 1.65 2 0.556 0.457 0.397- 8 1.65 6 1.65 3 0.329 0.359 0.674- 5 1.64 7 1.65 4 0.364 0.593 0.543- 7 1.65 8 1.70 5 0.334 0.223 0.582- 9 1.49 10 1.50 3 1.64 1 1.65 6 0.603 0.305 0.442- 11 1.49 12 1.50 1 1.65 2 1.65 7 0.294 0.520 0.673- 14 1.52 13 1.53 3 1.65 4 1.65 8 0.502 0.605 0.445- 16 1.48 17 1.48 2 1.65 4 1.70 9 0.338 0.107 0.676- 5 1.49 10 0.216 0.218 0.489- 5 1.50 11 0.662 0.231 0.326- 6 1.49 12 0.700 0.315 0.555- 6 1.50 13 0.142 0.526 0.679- 7 1.53 14 0.344 0.566 0.809- 7 1.52 15 0.330 0.847 0.413- 16 0.505 0.678 0.316- 8 1.48 17 0.602 0.671 0.532- 8 1.48 18 0.316 0.833 0.489- 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) 0.470951010 0.219765340 0.490028580 0.556376990 0.457203280 0.396503070 0.329144080 0.358734790 0.673631840 0.364401910 0.593089200 0.543195680 0.334293520 0.222686780 0.582153240 0.603062920 0.305454220 0.441747480 0.294160370 0.519805980 0.673283570 0.502066990 0.605093980 0.444869150 0.337856980 0.107184010 0.676240620 0.216389300 0.217741130 0.489497850 0.662077710 0.231236880 0.326298150 0.700245690 0.314929990 0.555394510 0.141750260 0.526154810 0.678519940 0.344405570 0.565596380 0.809267800 0.330113370 0.846549780 0.412884640 0.504562460 0.677895020 0.316070080 0.602334670 0.670655600 0.532286330 0.315892340 0.832740790 0.489185460 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) 0.47095101 0.21976534 0.49002858 0.55637699 0.45720328 0.39650307 0.32914408 0.35873479 0.67363184 0.36440191 0.59308920 0.54319568 0.33429352 0.22268678 0.58215324 0.60306292 0.30545422 0.44174748 0.29416037 0.51980598 0.67328357 0.50206699 0.60509398 0.44486915 0.33785698 0.10718401 0.67624062 0.21638930 0.21774113 0.48949785 0.66207771 0.23123688 0.32629815 0.70024569 0.31492999 0.55539451 0.14175026 0.52615481 0.67851994 0.34440557 0.56559638 0.80926780 0.33011337 0.84654978 0.41288464 0.50456246 0.67789502 0.31607008 0.60233467 0.67065560 0.53228633 0.31589234 0.83274079 0.48918546 position of ions in cartesian coordinates (Angst): 4.70951010 2.19765340 4.90028580 5.56376990 4.57203280 3.96503070 3.29144080 3.58734790 6.73631840 3.64401910 5.93089200 5.43195680 3.34293520 2.22686780 5.82153240 6.03062920 3.05454220 4.41747480 2.94160370 5.19805980 6.73283570 5.02066990 6.05093980 4.44869150 3.37856980 1.07184010 6.76240620 2.16389300 2.17741130 4.89497850 6.62077710 2.31236880 3.26298150 7.00245690 3.14929990 5.55394510 1.41750260 5.26154810 6.78519940 3.44405570 5.65596380 8.09267800 3.30113370 8.46549780 4.12884640 5.04562460 6.77895020 3.16070080 6.02334670 6.70655600 5.32286330 3.15892340 8.32740790 4.89185460 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1340 Maximum index for augmentation-charges 4072 (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) : 0.3716050E+03 (-0.1425772E+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 = 1058.87894589 -Hartree energ DENC = -2855.28858476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88935083 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00962801 eigenvalues EBANDS = -264.60920332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.60495463 eV energy without entropy = 371.59532662 energy(sigma->0) = 371.60174530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3686752E+03 (-0.3565546E+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 = 1058.87894589 -Hartree energ DENC = -2855.28858476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88935083 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00815069 eigenvalues EBANDS = -633.28296131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.92971933 eV energy without entropy = 2.92156864 energy(sigma->0) = 2.92700243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9896525E+02 (-0.9861804E+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 = 1058.87894589 -Hartree energ DENC = -2855.28858476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88935083 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01393328 eigenvalues EBANDS = -732.25399581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.03553259 eV energy without entropy = -96.04946587 energy(sigma->0) = -96.04017701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4598333E+01 (-0.4585721E+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 = 1058.87894589 -Hartree energ DENC = -2855.28858476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88935083 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01591968 eigenvalues EBANDS = -736.85431491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.63386528 eV energy without entropy = -100.64978496 energy(sigma->0) = -100.63917184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9331433E-01 (-0.9326378E-01) number of electron 50.0000044 magnetization augmentation part 2.6935705 magnetization Broyden mixing: rms(total) = 0.22298E+01 rms(broyden)= 0.22289E+01 rms(prec ) = 0.27351E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -2855.28858476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88935083 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01571478 eigenvalues EBANDS = -736.94742434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.72717961 eV energy without entropy = -100.74289440 energy(sigma->0) = -100.73241787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8544374E+01 (-0.3079729E+01) number of electron 50.0000035 magnetization augmentation part 2.1217106 magnetization Broyden mixing: rms(total) = 0.11619E+01 rms(broyden)= 0.11616E+01 rms(prec ) = 0.12928E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 1.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -2956.11447543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63302770 PAW double counting = 3103.59517409 -3041.94570463 entropy T*S EENTRO = 0.01915074 eigenvalues EBANDS = -632.88407485 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.18280531 eV energy without entropy = -92.20195605 energy(sigma->0) = -92.18918889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8137740E+00 (-0.1662292E+00) number of electron 50.0000033 magnetization augmentation part 2.0355510 magnetization Broyden mixing: rms(total) = 0.47586E+00 rms(broyden)= 0.47580E+00 rms(prec ) = 0.58017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 1.1225 1.4096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -2981.11914201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.69358107 PAW double counting = 4718.02147273 -4656.47527927 entropy T*S EENTRO = 0.01731103 eigenvalues EBANDS = -609.02107195 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36903131 eV energy without entropy = -91.38634234 energy(sigma->0) = -91.37480166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3663104E+00 (-0.5588777E-01) number of electron 50.0000034 magnetization augmentation part 2.0563470 magnetization Broyden mixing: rms(total) = 0.16426E+00 rms(broyden)= 0.16424E+00 rms(prec ) = 0.22382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 2.1715 1.1064 1.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -2996.23547800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94915492 PAW double counting = 5435.28270402 -5373.73406870 entropy T*S EENTRO = 0.01548934 eigenvalues EBANDS = -594.79461955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.00272089 eV energy without entropy = -91.01821023 energy(sigma->0) = -91.00788400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8295722E-01 (-0.1272503E-01) number of electron 50.0000034 magnetization augmentation part 2.0569683 magnetization Broyden mixing: rms(total) = 0.42842E-01 rms(broyden)= 0.42820E-01 rms(prec ) = 0.85881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 2.4082 1.0866 1.0866 1.5450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -3011.98913163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.94285488 PAW double counting = 5715.23377533 -5653.74049007 entropy T*S EENTRO = 0.01543288 eigenvalues EBANDS = -579.89630215 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.91976367 eV energy without entropy = -90.93519655 energy(sigma->0) = -90.92490797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9365570E-02 (-0.3555840E-02) number of electron 50.0000034 magnetization augmentation part 2.0485691 magnetization Broyden mixing: rms(total) = 0.28132E-01 rms(broyden)= 0.28122E-01 rms(prec ) = 0.53349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6547 2.4990 2.4990 0.9630 1.1563 1.1563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -3020.75086925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29624054 PAW double counting = 5736.01109687 -5674.53083576 entropy T*S EENTRO = 0.01589439 eigenvalues EBANDS = -571.46602198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.91039810 eV energy without entropy = -90.92629249 energy(sigma->0) = -90.91569623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4729690E-02 (-0.1159020E-02) number of electron 50.0000034 magnetization augmentation part 2.0555374 magnetization Broyden mixing: rms(total) = 0.16721E-01 rms(broyden)= 0.16713E-01 rms(prec ) = 0.31348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5555 2.5106 2.4114 0.9580 1.1472 1.1472 1.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -3023.15597113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24317274 PAW double counting = 5651.32106081 -5589.79713961 entropy T*S EENTRO = 0.01600092 eigenvalues EBANDS = -569.05634860 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.91512779 eV energy without entropy = -90.93112871 energy(sigma->0) = -90.92046143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1654797E-02 (-0.1908247E-03) number of electron 50.0000034 magnetization augmentation part 2.0535881 magnetization Broyden mixing: rms(total) = 0.10284E-01 rms(broyden)= 0.10283E-01 rms(prec ) = 0.21440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7073 3.2284 2.3922 2.0115 1.1473 1.1473 0.9159 1.1082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -3025.25294951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32683854 PAW double counting = 5671.61073115 -5610.09039556 entropy T*S EENTRO = 0.01596578 eigenvalues EBANDS = -567.04107007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.91678259 eV energy without entropy = -90.93274837 energy(sigma->0) = -90.92210452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.4843768E-02 (-0.3724780E-03) number of electron 50.0000034 magnetization augmentation part 2.0511329 magnetization Broyden mixing: rms(total) = 0.79718E-02 rms(broyden)= 0.79644E-02 rms(prec ) = 0.12671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6474 3.5269 2.2944 2.2944 1.1286 1.1286 0.9497 0.9284 0.9284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -3027.71418485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37244664 PAW double counting = 5678.32784094 -5616.80158282 entropy T*S EENTRO = 0.01588542 eigenvalues EBANDS = -564.63612876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92162636 eV energy without entropy = -90.93751178 energy(sigma->0) = -90.92692150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.9945812E-03 (-0.4936393E-04) number of electron 50.0000034 magnetization augmentation part 2.0520865 magnetization Broyden mixing: rms(total) = 0.46107E-02 rms(broyden)= 0.46102E-02 rms(prec ) = 0.84433E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7232 4.2494 2.5952 2.1766 0.9774 0.9774 1.1180 1.1180 1.1485 1.1485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -3027.85250693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36610959 PAW double counting = 5674.28378626 -5612.75566319 entropy T*S EENTRO = 0.01592877 eigenvalues EBANDS = -564.49437251 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92262094 eV energy without entropy = -90.93854970 energy(sigma->0) = -90.92793053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2948444E-02 (-0.1123247E-03) number of electron 50.0000034 magnetization augmentation part 2.0525465 magnetization Broyden mixing: rms(total) = 0.45832E-02 rms(broyden)= 0.45785E-02 rms(prec ) = 0.67050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7983 5.4288 2.6972 2.2445 1.4688 1.0951 1.0951 0.9560 0.9560 1.0208 1.0208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -3028.17531447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36030422 PAW double counting = 5673.68770453 -5612.16047142 entropy T*S EENTRO = 0.01598461 eigenvalues EBANDS = -564.16787394 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92556938 eV energy without entropy = -90.94155399 energy(sigma->0) = -90.93089758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1024235E-02 (-0.2079849E-04) number of electron 50.0000034 magnetization augmentation part 2.0518818 magnetization Broyden mixing: rms(total) = 0.25746E-02 rms(broyden)= 0.25740E-02 rms(prec ) = 0.38719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8808 6.2743 2.7842 2.4037 1.8933 1.1256 1.1256 0.9345 1.0282 1.0282 1.0455 1.0455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -3028.38925440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36518733 PAW double counting = 5674.98409315 -5613.45844250 entropy T*S EENTRO = 0.01596550 eigenvalues EBANDS = -563.95823978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92659362 eV energy without entropy = -90.94255912 energy(sigma->0) = -90.93191545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.1100914E-02 (-0.2244020E-04) number of electron 50.0000034 magnetization augmentation part 2.0522545 magnetization Broyden mixing: rms(total) = 0.10211E-02 rms(broyden)= 0.10184E-02 rms(prec ) = 0.16832E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9395 6.9935 3.1596 2.5192 2.0926 1.0476 1.0476 1.1083 1.1083 1.2201 1.0308 1.0308 0.9151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -3028.36567447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35974151 PAW double counting = 5673.52502101 -5611.99870603 entropy T*S EENTRO = 0.01593631 eigenvalues EBANDS = -563.97810994 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92769453 eV energy without entropy = -90.94363084 energy(sigma->0) = -90.93300663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4188185E-03 (-0.4678849E-05) number of electron 50.0000034 magnetization augmentation part 2.0521591 magnetization Broyden mixing: rms(total) = 0.13524E-02 rms(broyden)= 0.13521E-02 rms(prec ) = 0.17422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9874 7.2766 3.8641 2.6491 2.2611 1.6660 1.0322 1.0322 1.0689 1.0689 1.0567 1.0567 0.9022 0.9022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -3028.33318340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35815316 PAW double counting = 5673.87175066 -5612.34549707 entropy T*S EENTRO = 0.01593446 eigenvalues EBANDS = -564.00936824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92811335 eV energy without entropy = -90.94404781 energy(sigma->0) = -90.93342484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1648775E-03 (-0.1191954E-05) number of electron 50.0000034 magnetization augmentation part 2.0521665 magnetization Broyden mixing: rms(total) = 0.87754E-03 rms(broyden)= 0.87751E-03 rms(prec ) = 0.11139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9976 7.5867 4.1681 2.6103 2.3003 1.8864 1.0824 1.0824 0.9431 0.9851 0.9851 1.1129 1.1129 1.0557 1.0557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -3028.31254320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35709454 PAW double counting = 5673.84835033 -5612.32197829 entropy T*S EENTRO = 0.01593917 eigenvalues EBANDS = -564.02923786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92827823 eV energy without entropy = -90.94421740 energy(sigma->0) = -90.93359128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 516 total energy-change (2. order) :-0.5566675E-04 (-0.2272861E-05) number of electron 50.0000034 magnetization augmentation part 2.0520584 magnetization Broyden mixing: rms(total) = 0.30456E-03 rms(broyden)= 0.30318E-03 rms(prec ) = 0.40899E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0004 7.6936 4.3754 2.5625 2.5625 1.7181 1.7181 1.0818 1.0818 1.1160 1.1160 1.1270 1.1270 0.9457 0.9457 0.8353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -3028.31817413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35781828 PAW double counting = 5674.38349279 -5612.85737330 entropy T*S EENTRO = 0.01594771 eigenvalues EBANDS = -564.02414232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92833389 eV energy without entropy = -90.94428160 energy(sigma->0) = -90.93364979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.3011623E-04 (-0.4328235E-06) number of electron 50.0000034 magnetization augmentation part 2.0520834 magnetization Broyden mixing: rms(total) = 0.23637E-03 rms(broyden)= 0.23633E-03 rms(prec ) = 0.28723E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0118 7.8256 4.7554 2.7556 2.7556 1.9007 1.9007 1.0865 1.0865 1.1153 1.1153 1.1075 1.1075 0.9601 0.9601 0.9171 0.8393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -3028.31332920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35746425 PAW double counting = 5674.17001317 -5612.64374543 entropy T*S EENTRO = 0.01594570 eigenvalues EBANDS = -564.02880958 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92836401 eV energy without entropy = -90.94430971 energy(sigma->0) = -90.93367924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.6357785E-05 (-0.1142422E-06) number of electron 50.0000034 magnetization augmentation part 2.0520834 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1058.87894589 -Hartree energ DENC = -3028.31269668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35738029 PAW double counting = 5674.08562396 -5612.55929707 entropy T*S EENTRO = 0.01594581 eigenvalues EBANDS = -564.02942376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92837037 eV energy without entropy = -90.94431618 energy(sigma->0) = -90.93368564 -------------------------------------------------------------------------------------------------------- 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 -79.5729 2 -79.7277 3 -79.6165 4 -79.8719 5 -93.0793 6 -93.1550 7 -93.2773 8 -93.3862 9 -39.6125 10 -39.5914 11 -39.6917 12 -39.6006 13 -39.5557 14 -39.5108 15 -40.2638 16 -39.9868 17 -39.5687 18 -40.2950 E-fermi : -5.6772 XC(G=0): -2.6085 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2476 2.00000 2 -23.7547 2.00000 3 -23.7033 2.00000 4 -23.1763 2.00000 5 -14.2363 2.00000 6 -13.0286 2.00000 7 -12.9826 2.00000 8 -11.0218 2.00000 9 -10.3073 2.00000 10 -9.6450 2.00000 11 -9.4654 2.00000 12 -9.1573 2.00000 13 -9.1178 2.00000 14 -8.9118 2.00000 15 -8.6439 2.00000 16 -8.4284 2.00000 17 -8.0928 2.00000 18 -7.6521 2.00000 19 -7.5360 2.00000 20 -7.1427 2.00000 21 -6.8907 2.00000 22 -6.7562 2.00000 23 -6.1570 2.00359 24 -6.1068 2.00962 25 -5.8367 1.97905 26 0.0731 0.00000 27 0.1924 0.00000 28 0.4398 0.00000 29 0.5920 0.00000 30 0.6637 0.00000 31 1.2455 0.00000 32 1.3650 0.00000 33 1.4269 0.00000 34 1.5023 0.00000 35 1.7441 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2480 2.00000 2 -23.7552 2.00000 3 -23.7038 2.00000 4 -23.1769 2.00000 5 -14.2365 2.00000 6 -13.0288 2.00000 7 -12.9832 2.00000 8 -11.0224 2.00000 9 -10.3057 2.00000 10 -9.6469 2.00000 11 -9.4656 2.00000 12 -9.1582 2.00000 13 -9.1187 2.00000 14 -8.9120 2.00000 15 -8.6440 2.00000 16 -8.4289 2.00000 17 -8.0933 2.00000 18 -7.6530 2.00000 19 -7.5370 2.00000 20 -7.1440 2.00000 21 -6.8918 2.00000 22 -6.7573 2.00000 23 -6.1555 2.00371 24 -6.1035 2.01022 25 -5.8453 1.99941 26 0.0777 0.00000 27 0.3501 0.00000 28 0.4473 0.00000 29 0.6220 0.00000 30 0.6767 0.00000 31 0.9240 0.00000 32 1.3079 0.00000 33 1.4175 0.00000 34 1.6159 0.00000 35 1.7346 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -90.9283703671 eV energy without entropy= -90.9443161783 energy(sigma->0) = -90.93368564 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.971 0.005 4.212 2 1.237 2.968 0.005 4.209 3 1.238 2.972 0.005 4.215 4 1.233 2.953 0.004 4.190 5 0.671 0.952 0.304 1.928 6 0.670 0.947 0.299 1.917 7 0.666 0.932 0.295 1.893 8 0.669 0.931 0.284 1.883 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.151 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.147 0.001 0.000 0.148 14 0.148 0.001 0.000 0.149 15 0.151 0.001 0.000 0.152 16 0.152 0.001 0.000 0.152 17 0.153 0.001 0.000 0.154 18 0.150 0.001 0.000 0.151 -------------------------------------------------- tot 9.13 15.63 1.20 25.96 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 157.780 User time (sec): 156.916 System time (sec): 0.864 Elapsed time (sec): 157.857 Maximum memory used (kb): 893096. Average memory used (kb): N/A Minor page faults: 171020 Major page faults: 0 Voluntary context switches: 2322