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 04:19:36 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 0.228 0.493- 5 1.64 6 1.64 2 0.587 0.458 0.411- 8 1.64 6 1.65 3 0.315 0.348 0.680- 5 1.65 7 1.65 4 0.377 0.569 0.539- 7 1.64 8 1.65 5 0.330 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.612 0.301 0.450- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.301 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.512 0.599 0.450- 16 1.49 17 1.49 2 1.64 4 1.65 9 0.330 0.097 0.659- 5 1.49 10 0.218 0.222 0.478- 5 1.49 11 0.663 0.231 0.329- 6 1.48 12 0.708 0.291 0.564- 6 1.49 13 0.157 0.549 0.661- 7 1.49 14 0.364 0.568 0.796- 7 1.49 15 0.317 0.894 0.465- 18 0.76 16 0.468 0.667 0.325- 8 1.49 17 0.607 0.683 0.528- 8 1.49 18 0.273 0.833 0.453- 15 0.76 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) 0.470941130 0.228480580 0.492764060 0.587426250 0.458469470 0.410721520 0.314850570 0.347931070 0.680430280 0.376631950 0.569427000 0.539206930 0.330329990 0.220638040 0.576695690 0.611940870 0.300570630 0.449988250 0.300757350 0.512105550 0.673024560 0.512107160 0.599283780 0.449840320 0.330127370 0.096664810 0.658696830 0.218239300 0.222485490 0.478298950 0.662935830 0.230743190 0.329343640 0.708079530 0.291216260 0.564002750 0.157182910 0.548754620 0.660878330 0.363632200 0.568111420 0.795758030 0.317337510 0.893528060 0.464940410 0.467749310 0.667229690 0.325459960 0.606754650 0.683409490 0.528389100 0.273062380 0.833468720 0.452618180 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) 0.47094113 0.22848058 0.49276406 0.58742625 0.45846947 0.41072152 0.31485057 0.34793107 0.68043028 0.37663195 0.56942700 0.53920693 0.33032999 0.22063804 0.57669569 0.61194087 0.30057063 0.44998825 0.30075735 0.51210555 0.67302456 0.51210716 0.59928378 0.44984032 0.33012737 0.09666481 0.65869683 0.21823930 0.22248549 0.47829895 0.66293583 0.23074319 0.32934364 0.70807953 0.29121626 0.56400275 0.15718291 0.54875462 0.66087833 0.36363220 0.56811142 0.79575803 0.31733751 0.89352806 0.46494041 0.46774931 0.66722969 0.32545996 0.60675465 0.68340949 0.52838910 0.27306238 0.83346872 0.45261818 position of ions in cartesian coordinates (Angst): 4.70941130 2.28480580 4.92764060 5.87426250 4.58469470 4.10721520 3.14850570 3.47931070 6.80430280 3.76631950 5.69427000 5.39206930 3.30329990 2.20638040 5.76695690 6.11940870 3.00570630 4.49988250 3.00757350 5.12105550 6.73024560 5.12107160 5.99283780 4.49840320 3.30127370 0.96664810 6.58696830 2.18239300 2.22485490 4.78298950 6.62935830 2.30743190 3.29343640 7.08079530 2.91216260 5.64002750 1.57182910 5.48754620 6.60878330 3.63632200 5.68111420 7.95758030 3.17337510 8.93528060 4.64940410 4.67749310 6.67229690 3.25459960 6.06754650 6.83409490 5.28389100 2.73062380 8.33468720 4.52618180 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1347 Maximum index for augmentation-charges 4055 (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) : 0.3736176E+03 (-0.1427726E+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 = 1069.72088340 -Hartree energ DENC = -2861.74360610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03466500 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00798211 eigenvalues EBANDS = -267.12712513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.61761727 eV energy without entropy = 373.60963516 energy(sigma->0) = 373.61495657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3699692E+03 (-0.3578724E+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 = 1069.72088340 -Hartree energ DENC = -2861.74360610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03466500 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00150825 eigenvalues EBANDS = -637.08982546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.64844308 eV energy without entropy = 3.64693483 energy(sigma->0) = 3.64794033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1003465E+03 (-0.1000395E+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 = 1069.72088340 -Hartree energ DENC = -2861.74360610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03466500 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01503587 eigenvalues EBANDS = -737.44989041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.69809425 eV energy without entropy = -96.71313012 energy(sigma->0) = -96.70310620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4518204E+01 (-0.4505434E+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 = 1069.72088340 -Hartree energ DENC = -2861.74360610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03466500 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01837078 eigenvalues EBANDS = -741.97142941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21629834 eV energy without entropy = -101.23466912 energy(sigma->0) = -101.22242193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.8899344E-01 (-0.8893765E-01) number of electron 50.0000134 magnetization augmentation part 2.7015249 magnetization Broyden mixing: rms(total) = 0.22660E+01 rms(broyden)= 0.22651E+01 rms(prec ) = 0.27694E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -2861.74360610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03466500 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01801638 eigenvalues EBANDS = -742.06006846 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30529178 eV energy without entropy = -101.32330816 energy(sigma->0) = -101.31129724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8660795E+01 (-0.3100839E+01) number of electron 50.0000113 magnetization augmentation part 2.1325962 magnetization Broyden mixing: rms(total) = 0.11856E+01 rms(broyden)= 0.11852E+01 rms(prec ) = 0.13178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 1.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -2963.69368272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.86769177 PAW double counting = 3151.11016123 -3089.50043765 entropy T*S EENTRO = 0.02180639 eigenvalues EBANDS = -636.80607084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.64449722 eV energy without entropy = -92.66630361 energy(sigma->0) = -92.65176602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8593080E+00 (-0.1728399E+00) number of electron 50.0000112 magnetization augmentation part 2.0464984 magnetization Broyden mixing: rms(total) = 0.47885E+00 rms(broyden)= 0.47879E+00 rms(prec ) = 0.58242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 1.1177 1.4350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -2990.04788848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.04169326 PAW double counting = 4856.07236531 -4794.58699182 entropy T*S EENTRO = 0.01833470 eigenvalues EBANDS = -611.63873683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78518927 eV energy without entropy = -91.80352397 energy(sigma->0) = -91.79130083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3737245E+00 (-0.5440239E-01) number of electron 50.0000113 magnetization augmentation part 2.0656697 magnetization Broyden mixing: rms(total) = 0.16215E+00 rms(broyden)= 0.16214E+00 rms(prec ) = 0.22090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4718 2.1929 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -3005.58544799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.33930740 PAW double counting = 5619.02923530 -5557.55432317 entropy T*S EENTRO = 0.01575337 eigenvalues EBANDS = -597.01202426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41146475 eV energy without entropy = -91.42721812 energy(sigma->0) = -91.41671587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8092852E-01 (-0.1296308E-01) number of electron 50.0000113 magnetization augmentation part 2.0676037 magnetization Broyden mixing: rms(total) = 0.42040E-01 rms(broyden)= 0.42019E-01 rms(prec ) = 0.84426E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5732 2.4324 1.0959 1.0959 1.6686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -3021.28252998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34159309 PAW double counting = 5916.95315071 -5855.53194418 entropy T*S EENTRO = 0.01570651 eigenvalues EBANDS = -582.18254697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33053623 eV energy without entropy = -91.34624274 energy(sigma->0) = -91.33577173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8234415E-02 (-0.4292533E-02) number of electron 50.0000113 magnetization augmentation part 2.0574144 magnetization Broyden mixing: rms(total) = 0.29509E-01 rms(broyden)= 0.29498E-01 rms(prec ) = 0.52147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6570 2.4981 2.4981 0.9568 1.1660 1.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -3030.99285185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72515235 PAW double counting = 5929.37542772 -5867.96864600 entropy T*S EENTRO = 0.01632313 eigenvalues EBANDS = -572.83374175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32230181 eV energy without entropy = -91.33862494 energy(sigma->0) = -91.32774286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4753901E-02 (-0.1229225E-02) number of electron 50.0000113 magnetization augmentation part 2.0643612 magnetization Broyden mixing: rms(total) = 0.14226E-01 rms(broyden)= 0.14218E-01 rms(prec ) = 0.29243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6544 2.7922 1.9261 1.9261 0.9562 1.1629 1.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -3032.31131612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63663470 PAW double counting = 5848.56786816 -5787.11450970 entropy T*S EENTRO = 0.01625426 eigenvalues EBANDS = -571.47802162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32705572 eV energy without entropy = -91.34330998 energy(sigma->0) = -91.33247380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2883845E-02 (-0.2624087E-03) number of electron 50.0000113 magnetization augmentation part 2.0641265 magnetization Broyden mixing: rms(total) = 0.96583E-02 rms(broyden)= 0.96576E-02 rms(prec ) = 0.18265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7711 3.5596 2.4657 2.1329 1.1540 1.1540 0.9659 0.9659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -3035.21624262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73982524 PAW double counting = 5869.60515837 -5808.15109311 entropy T*S EENTRO = 0.01625853 eigenvalues EBANDS = -568.67988057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32993956 eV energy without entropy = -91.34619809 energy(sigma->0) = -91.33535907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3401292E-02 (-0.1412466E-03) number of electron 50.0000113 magnetization augmentation part 2.0623169 magnetization Broyden mixing: rms(total) = 0.46748E-02 rms(broyden)= 0.46724E-02 rms(prec ) = 0.91942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7974 3.8457 2.3004 2.3004 1.4543 0.9454 1.1471 1.1930 1.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -3036.83228386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75467736 PAW double counting = 5867.25205834 -5805.79683423 entropy T*S EENTRO = 0.01632468 eigenvalues EBANDS = -567.08331773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33334085 eV energy without entropy = -91.34966553 energy(sigma->0) = -91.33878241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 746 total energy-change (2. order) :-0.3807234E-02 (-0.1166034E-03) number of electron 50.0000113 magnetization augmentation part 2.0632075 magnetization Broyden mixing: rms(total) = 0.50889E-02 rms(broyden)= 0.50864E-02 rms(prec ) = 0.73649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8634 5.2280 2.6097 2.3133 1.4904 1.1081 1.1081 0.9175 0.9978 0.9978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -3037.26842956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74745183 PAW double counting = 5869.67223591 -5808.21699803 entropy T*S EENTRO = 0.01635341 eigenvalues EBANDS = -566.64379625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33714809 eV energy without entropy = -91.35350150 energy(sigma->0) = -91.34259922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.6694081E-03 (-0.2979793E-04) number of electron 50.0000113 magnetization augmentation part 2.0620493 magnetization Broyden mixing: rms(total) = 0.36090E-02 rms(broyden)= 0.36079E-02 rms(prec ) = 0.52229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8422 5.7141 2.7223 2.1935 1.8735 1.1353 1.1353 0.9412 0.9412 0.8826 0.8826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -3037.54330159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75824623 PAW double counting = 5874.03148081 -5812.57916881 entropy T*S EENTRO = 0.01636157 eigenvalues EBANDS = -566.37747030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33781749 eV energy without entropy = -91.35417907 energy(sigma->0) = -91.34327135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 757 total energy-change (2. order) :-0.8610331E-03 (-0.2380553E-04) number of electron 50.0000113 magnetization augmentation part 2.0620924 magnetization Broyden mixing: rms(total) = 0.14389E-02 rms(broyden)= 0.14365E-02 rms(prec ) = 0.26001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9738 6.7638 3.1208 2.5252 1.9409 1.1688 1.1688 1.2210 0.9766 0.9589 0.9333 0.9333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -3037.51871859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75244088 PAW double counting = 5871.13221209 -5809.67873598 entropy T*S EENTRO = 0.01634364 eigenvalues EBANDS = -566.39825517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33867853 eV energy without entropy = -91.35502217 energy(sigma->0) = -91.34412641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9493216E-03 (-0.1190965E-04) number of electron 50.0000113 magnetization augmentation part 2.0624543 magnetization Broyden mixing: rms(total) = 0.15193E-02 rms(broyden)= 0.15188E-02 rms(prec ) = 0.20177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9869 6.9525 3.4728 2.5573 2.1185 1.7355 1.1466 1.1466 0.9227 0.9578 0.9578 0.9373 0.9373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -3037.48282178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74889538 PAW double counting = 5870.30999931 -5808.85564014 entropy T*S EENTRO = 0.01632538 eigenvalues EBANDS = -566.43242061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33962785 eV energy without entropy = -91.35595323 energy(sigma->0) = -91.34506964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2786827E-03 (-0.2835034E-05) number of electron 50.0000113 magnetization augmentation part 2.0625407 magnetization Broyden mixing: rms(total) = 0.97151E-03 rms(broyden)= 0.97135E-03 rms(prec ) = 0.12357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0808 7.3651 4.2769 2.7103 2.4979 1.7510 0.9695 0.9695 1.1792 1.1792 1.1862 1.0928 0.9365 0.9365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -3037.44145843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74657701 PAW double counting = 5868.85288107 -5807.39812656 entropy T*S EENTRO = 0.01632983 eigenvalues EBANDS = -566.47214405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33990653 eV energy without entropy = -91.35623636 energy(sigma->0) = -91.34534981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.1286536E-03 (-0.4043815E-05) number of electron 50.0000113 magnetization augmentation part 2.0622674 magnetization Broyden mixing: rms(total) = 0.69802E-03 rms(broyden)= 0.69709E-03 rms(prec ) = 0.89419E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0178 7.5228 4.4206 2.5829 2.5829 1.8089 0.9826 0.9826 1.1691 1.1691 1.2907 0.9910 0.9910 0.8778 0.8778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -3037.44853177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74724039 PAW double counting = 5869.65620740 -5808.20201372 entropy T*S EENTRO = 0.01633897 eigenvalues EBANDS = -566.46531105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34003519 eV energy without entropy = -91.35637416 energy(sigma->0) = -91.34548151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1279725E-04 (-0.3346680E-06) number of electron 50.0000113 magnetization augmentation part 2.0623085 magnetization Broyden mixing: rms(total) = 0.39263E-03 rms(broyden)= 0.39260E-03 rms(prec ) = 0.49699E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0021 7.7613 4.5558 2.7183 2.5471 1.8897 1.0318 1.0318 1.3668 1.1657 1.1657 0.9217 0.9398 0.9398 0.9984 0.9984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -3037.44765759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74729334 PAW double counting = 5869.75411744 -5808.29981958 entropy T*S EENTRO = 0.01633508 eigenvalues EBANDS = -566.46635126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34004798 eV energy without entropy = -91.35638306 energy(sigma->0) = -91.34549301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.1586720E-04 (-0.4169471E-06) number of electron 50.0000113 magnetization augmentation part 2.0623026 magnetization Broyden mixing: rms(total) = 0.11508E-03 rms(broyden)= 0.11457E-03 rms(prec ) = 0.15947E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9847 7.8976 4.6618 2.7616 2.5009 1.9312 1.8545 1.0216 1.0216 1.1007 1.1007 1.1246 1.1246 0.9504 0.9504 0.8767 0.8767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -3037.45173819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74767019 PAW double counting = 5869.95705873 -5808.50285555 entropy T*S EENTRO = 0.01633419 eigenvalues EBANDS = -566.46256781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34006385 eV energy without entropy = -91.35639804 energy(sigma->0) = -91.34550858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.8381797E-05 (-0.1381523E-06) number of electron 50.0000113 magnetization augmentation part 2.0623026 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.72088340 -Hartree energ DENC = -3037.45203557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74765171 PAW double counting = 5869.90719462 -5808.45300914 entropy T*S EENTRO = 0.01633330 eigenvalues EBANDS = -566.46224175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34007223 eV energy without entropy = -91.35640553 energy(sigma->0) = -91.34551667 -------------------------------------------------------------------------------------------------------- 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 -79.7171 2 -79.7165 3 -79.6781 4 -79.7352 5 -93.1385 6 -93.1628 7 -93.1580 8 -93.1886 9 -39.6863 10 -39.6321 11 -39.6722 12 -39.6534 13 -39.6893 14 -39.7153 15 -40.4101 16 -39.7091 17 -39.6922 18 -40.4152 E-fermi : -5.7260 XC(G=0): -2.6041 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3106 2.00000 2 -23.7861 2.00000 3 -23.7722 2.00000 4 -23.2311 2.00000 5 -14.2982 2.00000 6 -13.1602 2.00000 7 -12.9682 2.00000 8 -11.0719 2.00000 9 -10.2725 2.00000 10 -9.6083 2.00000 11 -9.3740 2.00000 12 -9.1838 2.00000 13 -9.1476 2.00000 14 -9.0561 2.00000 15 -8.7648 2.00000 16 -8.5561 2.00000 17 -8.1459 2.00000 18 -7.6523 2.00000 19 -7.5662 2.00000 20 -7.2049 2.00000 21 -7.0006 2.00000 22 -6.8566 2.00000 23 -6.1800 2.00608 24 -6.1608 2.00875 25 -5.8869 1.98239 26 0.1727 0.00000 27 0.3889 0.00000 28 0.5109 0.00000 29 0.5599 0.00000 30 0.7247 0.00000 31 1.2947 0.00000 32 1.3776 0.00000 33 1.4878 0.00000 34 1.6136 0.00000 35 1.6561 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3111 2.00000 2 -23.7865 2.00000 3 -23.7727 2.00000 4 -23.2316 2.00000 5 -14.2985 2.00000 6 -13.1606 2.00000 7 -12.9684 2.00000 8 -11.0724 2.00000 9 -10.2707 2.00000 10 -9.6107 2.00000 11 -9.3736 2.00000 12 -9.1851 2.00000 13 -9.1480 2.00000 14 -9.0565 2.00000 15 -8.7650 2.00000 16 -8.5563 2.00000 17 -8.1467 2.00000 18 -7.6538 2.00000 19 -7.5665 2.00000 20 -7.2057 2.00000 21 -7.0012 2.00000 22 -6.8576 2.00000 23 -6.1816 2.00588 24 -6.1579 2.00923 25 -5.8932 1.99752 26 0.2929 0.00000 27 0.3545 0.00000 28 0.5131 0.00000 29 0.6957 0.00000 30 0.7126 0.00000 31 1.0047 0.00000 32 1.3467 0.00000 33 1.5632 0.00000 34 1.6541 0.00000 35 1.6658 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.293E+02 0.177E+03 0.638E+02 0.292E+02 -.189E+03 -.722E+02 0.799E-01 0.126E+02 0.842E+01 0.489E-04 -.599E-04 0.181E-03 -.155E+03 -.514E+02 0.144E+03 0.164E+03 0.545E+02 -.159E+03 -.968E+01 -.306E+01 0.155E+02 0.196E-04 0.854E-04 -.151E-03 0.923E+02 0.649E+02 -.196E+03 -.924E+02 -.721E+02 0.217E+03 0.108E+00 0.721E+01 -.214E+02 -.398E-04 -.356E-04 0.266E-03 0.884E+02 -.146E+03 0.234E+02 -.999E+02 0.152E+03 -.327E+02 0.117E+02 -.562E+01 0.923E+01 0.104E-04 0.223E-03 0.764E-04 0.113E+03 0.142E+03 -.744E+01 -.116E+03 -.144E+03 0.711E+01 0.254E+01 0.227E+01 0.359E+00 -.379E-03 0.897E-04 0.473E-03 -.164E+03 0.874E+02 0.352E+02 0.167E+03 -.892E+02 -.353E+02 -.305E+01 0.179E+01 0.509E-01 0.279E-03 0.495E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3400722318 eV energy without entropy= -91.3564055346 energy(sigma->0) = -91.34551667 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.982 0.004 4.219 2 1.235 2.974 0.005 4.214 3 1.239 2.964 0.005 4.209 4 1.234 2.976 0.005 4.215 5 0.672 0.955 0.305 1.932 6 0.671 0.953 0.306 1.930 7 0.673 0.955 0.304 1.933 8 0.672 0.950 0.303 1.925 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.155 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.11 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 156.117 User time (sec): 155.241 System time (sec): 0.876 Elapsed time (sec): 156.321 Maximum memory used (kb): 886276. Average memory used (kb): N/A Minor page faults: 169112 Major page faults: 0 Voluntary context switches: 4833