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 04:55:55 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 0.589 0.458 0.412- 6 1.64 8 1.64 3 0.314 0.348 0.680- 7 1.65 5 1.65 4 0.377 0.569 0.539- 7 1.64 8 1.64 5 0.330 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.612 0.300 0.450- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.301 0.512 0.672- 14 1.48 13 1.48 4 1.64 3 1.65 8 0.512 0.598 0.450- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.331 0.097 0.659- 5 1.48 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 0.550 0.662- 7 1.48 14 0.363 0.568 0.795- 7 1.48 15 0.315 0.896 0.468- 18 0.75 16 0.470 0.664 0.324- 8 1.48 17 0.606 0.684 0.528- 8 1.49 18 0.272 0.837 0.453- 15 0.75 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) 0.471004580 0.227808060 0.493206420 0.589351590 0.458012540 0.411858630 0.313877250 0.347924560 0.680241590 0.377207220 0.568974000 0.538744230 0.329931460 0.220684630 0.576731440 0.612051480 0.299876860 0.450055490 0.300658150 0.511822300 0.672297860 0.512311050 0.598063550 0.449989820 0.330767370 0.097279970 0.658837780 0.218287540 0.221712850 0.478048610 0.663314680 0.231056620 0.329030300 0.708107870 0.290631840 0.563602100 0.157486480 0.549601380 0.661508470 0.363384140 0.567856190 0.794527810 0.315055710 0.896260470 0.467867450 0.469562200 0.663886340 0.324331610 0.605514670 0.684217280 0.527619350 0.272212810 0.836848420 0.452558840 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) 0.47100458 0.22780806 0.49320642 0.58935159 0.45801254 0.41185863 0.31387725 0.34792456 0.68024159 0.37720722 0.56897400 0.53874423 0.32993146 0.22068463 0.57673144 0.61205148 0.29987686 0.45005549 0.30065815 0.51182230 0.67229786 0.51231105 0.59806355 0.44998982 0.33076737 0.09727997 0.65883778 0.21828754 0.22171285 0.47804861 0.66331468 0.23105662 0.32903030 0.70810787 0.29063184 0.56360210 0.15748648 0.54960138 0.66150847 0.36338414 0.56785619 0.79452781 0.31505571 0.89626047 0.46786745 0.46956220 0.66388634 0.32433161 0.60551467 0.68421728 0.52761935 0.27221281 0.83684842 0.45255884 position of ions in cartesian coordinates (Angst): 4.71004580 2.27808060 4.93206420 5.89351590 4.58012540 4.11858630 3.13877250 3.47924560 6.80241590 3.77207220 5.68974000 5.38744230 3.29931460 2.20684630 5.76731440 6.12051480 2.99876860 4.50055490 3.00658150 5.11822300 6.72297860 5.12311050 5.98063550 4.49989820 3.30767370 0.97279970 6.58837780 2.18287540 2.21712850 4.78048610 6.63314680 2.31056620 3.29030300 7.08107870 2.90631840 5.63602100 1.57486480 5.49601380 6.61508470 3.63384140 5.67856190 7.94527810 3.15055710 8.96260470 4.67867450 4.69562200 6.63886340 3.24331610 6.05514670 6.84217280 5.27619350 2.72212810 8.36848420 4.52558840 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1349 Maximum index for augmentation-charges 4054 (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) : 0.3741503E+03 (-0.1428293E+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 = 1071.38649138 -Hartree energ DENC = -2862.35746614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08199651 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00803079 eigenvalues EBANDS = -267.69361467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.15025586 eV energy without entropy = 374.14222507 energy(sigma->0) = 374.14757893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3705928E+03 (-0.3584103E+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 = 1071.38649138 -Hartree energ DENC = -2862.35746614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08199651 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00167383 eigenvalues EBANDS = -638.28006732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.55744625 eV energy without entropy = 3.55577242 energy(sigma->0) = 3.55688831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1003216E+03 (-0.1000173E+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 = 1071.38649138 -Hartree energ DENC = -2862.35746614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08199651 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01480741 eigenvalues EBANDS = -738.61483196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.76418481 eV energy without entropy = -96.77899222 energy(sigma->0) = -96.76912061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4499599E+01 (-0.4486794E+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 = 1071.38649138 -Hartree energ DENC = -2862.35746614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08199651 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01768332 eigenvalues EBANDS = -743.11730644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26378339 eV energy without entropy = -101.28146670 energy(sigma->0) = -101.26967783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.8786987E-01 (-0.8781552E-01) number of electron 50.0000135 magnetization augmentation part 2.7022096 magnetization Broyden mixing: rms(total) = 0.22738E+01 rms(broyden)= 0.22730E+01 rms(prec ) = 0.27770E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.38649138 -Hartree energ DENC = -2862.35746614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08199651 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01735137 eigenvalues EBANDS = -743.20484437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35165326 eV energy without entropy = -101.36900463 energy(sigma->0) = -101.35743705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8686809E+01 (-0.3092924E+01) number of electron 50.0000115 magnetization augmentation part 2.1335439 magnetization Broyden mixing: rms(total) = 0.11900E+01 rms(broyden)= 0.11897E+01 rms(prec ) = 0.13227E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1923 1.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.38649138 -Hartree energ DENC = -2964.31562710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.93139848 PAW double counting = 3161.02691796 -3099.42275983 entropy T*S EENTRO = 0.02016930 eigenvalues EBANDS = -637.92658544 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66484405 eV energy without entropy = -92.68501335 energy(sigma->0) = -92.67156715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8751922E+00 (-0.1724086E+00) number of electron 50.0000114 magnetization augmentation part 2.0478172 magnetization Broyden mixing: rms(total) = 0.47953E+00 rms(broyden)= 0.47946E+00 rms(prec ) = 0.58301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2804 1.1148 1.4460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.38649138 -Hartree energ DENC = -2990.83593322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.12725445 PAW double counting = 4883.16715119 -4821.69135786 entropy T*S EENTRO = 0.01706601 eigenvalues EBANDS = -612.59547495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78965180 eV energy without entropy = -91.80671781 energy(sigma->0) = -91.79534047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3762186E+00 (-0.5485403E-01) number of electron 50.0000115 magnetization augmentation part 2.0665765 magnetization Broyden mixing: rms(total) = 0.16099E+00 rms(broyden)= 0.16097E+00 rms(prec ) = 0.21934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.1921 1.1126 1.1126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.38649138 -Hartree energ DENC = -3006.47885377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.43969046 PAW double counting = 5659.85717515 -5598.39487903 entropy T*S EENTRO = 0.01486537 eigenvalues EBANDS = -597.87307394 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41343319 eV energy without entropy = -91.42829856 energy(sigma->0) = -91.41838832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7938184E-01 (-0.1299849E-01) number of electron 50.0000114 magnetization augmentation part 2.0690092 magnetization Broyden mixing: rms(total) = 0.42048E-01 rms(broyden)= 0.42028E-01 rms(prec ) = 0.84287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5798 2.4366 1.0992 1.0992 1.6841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.38649138 -Hartree energ DENC = -3022.03710004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43502557 PAW double counting = 5958.05180955 -5896.64267540 entropy T*S EENTRO = 0.01473966 eigenvalues EBANDS = -583.17749328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33405136 eV energy without entropy = -91.34879102 energy(sigma->0) = -91.33896458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.8032030E-02 (-0.4437863E-02) number of electron 50.0000114 magnetization augmentation part 2.0583309 magnetization Broyden mixing: rms(total) = 0.30099E-01 rms(broyden)= 0.30087E-01 rms(prec ) = 0.52401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6581 2.5006 2.5006 0.9539 1.1678 1.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.38649138 -Hartree energ DENC = -3031.89187730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82587653 PAW double counting = 5972.72417731 -5911.33062116 entropy T*S EENTRO = 0.01519797 eigenvalues EBANDS = -573.69041525 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32601933 eV energy without entropy = -91.34121730 energy(sigma->0) = -91.33108532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4768550E-02 (-0.1320775E-02) number of electron 50.0000114 magnetization augmentation part 2.0655957 magnetization Broyden mixing: rms(total) = 0.14455E-01 rms(broyden)= 0.14447E-01 rms(prec ) = 0.29295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6629 2.8049 1.9473 1.9473 0.9512 1.1632 1.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.38649138 -Hartree energ DENC = -3033.04939374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72943846 PAW double counting = 5890.55014452 -5829.10924360 entropy T*S EENTRO = 0.01514898 eigenvalues EBANDS = -572.48852506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33078788 eV energy without entropy = -91.34593686 energy(sigma->0) = -91.33583754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2947618E-02 (-0.2783758E-03) number of electron 50.0000114 magnetization augmentation part 2.0656569 magnetization Broyden mixing: rms(total) = 0.10252E-01 rms(broyden)= 0.10251E-01 rms(prec ) = 0.18542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7649 3.5140 2.4464 2.1468 1.1582 1.1582 0.9515 0.9793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.38649138 -Hartree energ DENC = -3035.97259132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83385533 PAW double counting = 5912.55817302 -5851.11619026 entropy T*S EENTRO = 0.01512990 eigenvalues EBANDS = -569.67375474 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33373549 eV energy without entropy = -91.34886540 energy(sigma->0) = -91.33877880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3333774E-02 (-0.1475796E-03) number of electron 50.0000114 magnetization augmentation part 2.0634811 magnetization Broyden mixing: rms(total) = 0.44151E-02 rms(broyden)= 0.44121E-02 rms(prec ) = 0.89596E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8090 3.9579 2.3349 2.3349 0.9440 1.3590 1.1623 1.1896 1.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.38649138 -Hartree energ DENC = -3037.59673718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85102753 PAW double counting = 5911.48274154 -5850.04102325 entropy T*S EENTRO = 0.01519519 eigenvalues EBANDS = -568.06991567 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33706927 eV energy without entropy = -91.35226446 energy(sigma->0) = -91.34213433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) :-0.3500781E-02 (-0.9156507E-04) number of electron 50.0000114 magnetization augmentation part 2.0640163 magnetization Broyden mixing: rms(total) = 0.40757E-02 rms(broyden)= 0.40732E-02 rms(prec ) = 0.63099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8749 5.2814 2.6338 2.2897 1.4793 0.9233 1.0742 1.0742 1.0589 1.0589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.38649138 -Hartree energ DENC = -3038.04251679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84475997 PAW double counting = 5913.14582266 -5851.70371175 entropy T*S EENTRO = 0.01524690 eigenvalues EBANDS = -567.62181360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34057005 eV energy without entropy = -91.35581695 energy(sigma->0) = -91.34565235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.8977428E-03 (-0.2313053E-04) number of electron 50.0000114 magnetization augmentation part 2.0630499 magnetization Broyden mixing: rms(total) = 0.33335E-02 rms(broyden)= 0.33327E-02 rms(prec ) = 0.48743E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8715 5.7468 2.7289 2.0739 1.9891 1.1390 1.1390 0.9442 0.9442 1.0049 1.0049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.38649138 -Hartree energ DENC = -3038.30149541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85443420 PAW double counting = 5917.17163223 -5855.73225991 entropy T*S EENTRO = 0.01524120 eigenvalues EBANDS = -567.37066268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34146779 eV energy without entropy = -91.35670899 energy(sigma->0) = -91.34654819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1099825E-02 (-0.2486528E-04) number of electron 50.0000114 magnetization augmentation part 2.0636026 magnetization Broyden mixing: rms(total) = 0.12329E-02 rms(broyden)= 0.12303E-02 rms(prec ) = 0.23129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9837 6.7843 3.1285 2.5303 1.9661 1.1631 1.1631 1.1958 0.9547 0.9547 0.9898 0.9898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.38649138 -Hartree energ DENC = -3038.23138086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84496804 PAW double counting = 5912.69812697 -5851.25689821 entropy T*S EENTRO = 0.01521286 eigenvalues EBANDS = -567.43423899 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34256762 eV energy without entropy = -91.35778047 energy(sigma->0) = -91.34763857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.7471940E-03 (-0.6928315E-05) number of electron 50.0000114 magnetization augmentation part 2.0636888 magnetization Broyden mixing: rms(total) = 0.13537E-02 rms(broyden)= 0.13536E-02 rms(prec ) = 0.18150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0380 7.0578 3.6171 2.5782 2.1807 1.8467 1.1481 1.1481 0.9614 0.9614 0.9312 1.0125 1.0125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.38649138 -Hartree energ DENC = -3038.23724925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84447766 PAW double counting = 5913.41853056 -5851.97729733 entropy T*S EENTRO = 0.01520978 eigenvalues EBANDS = -567.42862879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34331481 eV energy without entropy = -91.35852459 energy(sigma->0) = -91.34838474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.3003947E-03 (-0.4367892E-05) number of electron 50.0000114 magnetization augmentation part 2.0638014 magnetization Broyden mixing: rms(total) = 0.84373E-03 rms(broyden)= 0.84334E-03 rms(prec ) = 0.10664E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0299 7.2105 4.0002 2.5254 2.5254 1.7946 1.0276 1.0276 1.1635 1.1635 1.0595 1.0595 0.9155 0.9155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.38649138 -Hartree energ DENC = -3038.17759019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84137595 PAW double counting = 5911.93043521 -5850.48851210 entropy T*S EENTRO = 0.01521893 eigenvalues EBANDS = -567.48618558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34361521 eV energy without entropy = -91.35883414 energy(sigma->0) = -91.34868818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.7506434E-04 (-0.1785390E-05) number of electron 50.0000114 magnetization augmentation part 2.0636142 magnetization Broyden mixing: rms(total) = 0.57093E-03 rms(broyden)= 0.57055E-03 rms(prec ) = 0.72011E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0657 7.6994 4.4650 2.7239 2.5170 1.7234 1.7234 1.0191 1.0191 1.1689 1.1689 0.9716 0.9716 0.8747 0.8747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.38649138 -Hartree energ DENC = -3038.19583050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84239269 PAW double counting = 5912.61970004 -5851.17831672 entropy T*S EENTRO = 0.01522447 eigenvalues EBANDS = -567.46850281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34369027 eV energy without entropy = -91.35891474 energy(sigma->0) = -91.34876509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.3286868E-04 (-0.5676617E-06) number of electron 50.0000114 magnetization augmentation part 2.0635244 magnetization Broyden mixing: rms(total) = 0.44361E-03 rms(broyden)= 0.44351E-03 rms(prec ) = 0.56102E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9989 7.7263 4.6038 2.6354 2.6354 1.8435 1.5446 1.0351 1.0351 1.1611 1.1611 0.9372 0.9545 0.9545 0.8781 0.8781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.38649138 -Hartree energ DENC = -3038.20691455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84312150 PAW double counting = 5913.23863890 -5851.79744216 entropy T*S EENTRO = 0.01522250 eigenvalues EBANDS = -567.45799191 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34372314 eV energy without entropy = -91.35894564 energy(sigma->0) = -91.34879731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.7920404E-05 (-0.1549960E-06) number of electron 50.0000114 magnetization augmentation part 2.0635244 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.38649138 -Hartree energ DENC = -3038.20342548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84305870 PAW double counting = 5913.10640146 -5851.66515789 entropy T*S EENTRO = 0.01521997 eigenvalues EBANDS = -567.46147039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34373106 eV energy without entropy = -91.35895103 energy(sigma->0) = -91.34880438 -------------------------------------------------------------------------------------------------------- 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 -79.7200 2 -79.7190 3 -79.7204 4 -79.7784 5 -93.1491 6 -93.1484 7 -93.1661 8 -93.1600 9 -39.7025 10 -39.6618 11 -39.6733 12 -39.6434 13 -39.7094 14 -39.7207 15 -40.4643 16 -39.6846 17 -39.6733 18 -40.4672 E-fermi : -5.7162 XC(G=0): -2.5987 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3403 2.00000 2 -23.8179 2.00000 3 -23.8002 2.00000 4 -23.2648 2.00000 5 -14.3150 2.00000 6 -13.1822 2.00000 7 -12.9929 2.00000 8 -11.1042 2.00000 9 -10.2748 2.00000 10 -9.6206 2.00000 11 -9.3992 2.00000 12 -9.1925 2.00000 13 -9.1702 2.00000 14 -9.0825 2.00000 15 -8.7794 2.00000 16 -8.5826 2.00000 17 -8.1551 2.00000 18 -7.6778 2.00000 19 -7.5868 2.00000 20 -7.2373 2.00000 21 -7.0099 2.00000 22 -6.8983 2.00000 23 -6.1847 2.00455 24 -6.1679 2.00637 25 -5.8787 1.98639 26 0.1746 0.00000 27 0.4065 0.00000 28 0.5130 0.00000 29 0.5634 0.00000 30 0.7300 0.00000 31 1.2982 0.00000 32 1.3879 0.00000 33 1.4973 0.00000 34 1.6388 0.00000 35 1.6631 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3408 2.00000 2 -23.8184 2.00000 3 -23.8006 2.00000 4 -23.2653 2.00000 5 -14.3153 2.00000 6 -13.1826 2.00000 7 -12.9931 2.00000 8 -11.1048 2.00000 9 -10.2731 2.00000 10 -9.6229 2.00000 11 -9.3989 2.00000 12 -9.1940 2.00000 13 -9.1706 2.00000 14 -9.0828 2.00000 15 -8.7796 2.00000 16 -8.5829 2.00000 17 -8.1560 2.00000 18 -7.6792 2.00000 19 -7.5871 2.00000 20 -7.2381 2.00000 21 -7.0105 2.00000 22 -6.8992 2.00000 23 -6.1864 2.00440 24 -6.1653 2.00669 25 -5.8847 2.00029 26 0.2930 0.00000 27 0.3680 0.00000 28 0.5165 0.00000 29 0.7042 0.00000 30 0.7201 0.00000 31 1.0064 0.00000 32 1.3530 0.00000 33 1.5821 0.00000 34 1.6814 0.00000 35 1.6847 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3408 2.00000 2 -23.8183 2.00000 3 -23.8006 2.00000 4 -23.2654 2.00000 5 -14.3147 2.00000 6 -13.1837 2.00000 7 -12.9936 2.00000 8 -11.1041 2.00000 9 -10.2432 2.00000 10 -9.6049 2.00000 11 -9.4841 2.00000 12 -9.3060 2.00000 13 -9.1909 2.00000 14 -8.9115 2.00000 15 -8.7468 2.00000 16 -8.5830 2.00000 17 -8.1879 2.00000 18 -7.6775 2.00000 19 -7.5844 2.00000 20 -7.2385 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------------------------------------------------------------------------------------- Total -3.0556182 -2.3901094 -2.9157574 -0.0503045 0.0589058 0.0019861 in kB -4.8956423 -3.8293791 -4.6715605 -0.0805967 0.0943775 0.0031821 external PRESSURE = -4.4655273 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.006715 0.003371 3.30767 0.97280 6.58838 -0.017984 -0.037842 0.031825 2.18288 2.21713 4.78049 0.002847 -0.003409 0.012124 6.63315 2.31057 3.29030 -0.001409 -0.008638 -0.011952 7.08108 2.90632 5.63602 -0.007141 0.006505 0.009085 1.57486 5.49601 6.61508 -0.036366 0.007886 -0.020414 3.63384 5.67856 7.94528 0.031444 0.012691 0.059759 3.15056 8.96260 4.67867 0.046006 0.088678 0.018289 4.69562 6.63886 3.24332 -0.001840 -0.011570 -0.059875 6.05515 6.84217 5.27619 0.015329 0.003517 0.044623 2.72213 8.36848 4.52559 -0.059730 -0.068490 -0.021855 ----------------------------------------------------------------------------------- total drift: 0.028633 0.022008 -0.003757 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3437310587 eV energy without entropy= -91.3589510309 energy(sigma->0) = -91.34880438 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.980 0.004 4.218 2 1.236 2.975 0.005 4.215 3 1.239 2.966 0.006 4.211 4 1.234 2.979 0.005 4.218 5 0.672 0.956 0.306 1.934 6 0.671 0.955 0.308 1.934 7 0.674 0.959 0.306 1.939 8 0.672 0.956 0.307 1.936 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.73 1.25 26.15 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 154.511 User time (sec): 153.815 System time (sec): 0.696 Elapsed time (sec): 154.663 Maximum memory used (kb): 887724. Average memory used (kb): N/A Minor page faults: 146972 Major page faults: 0 Voluntary context switches: 2319