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 04:13:58 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.464 0.252 0.489- 6 1.64 5 1.64 2 0.529 0.485 0.370- 6 1.64 8 1.65 3 0.319 0.362 0.689- 5 1.64 7 1.65 4 0.268 0.617 0.601- 18 0.96 7 1.66 5 0.329 0.240 0.581- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.587 0.343 0.430- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.252 0.508 0.725- 13 1.48 14 1.49 3 1.65 4 1.66 8 0.550 0.648 0.363- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.336 0.112 0.656- 5 1.49 10 0.211 0.243 0.491- 5 1.49 11 0.649 0.266 0.319- 6 1.48 12 0.685 0.372 0.539- 6 1.49 13 0.106 0.492 0.741- 7 1.48 14 0.319 0.557 0.849- 7 1.49 15 0.421 0.712 0.322- 8 1.49 16 0.657 0.682 0.266- 8 1.49 17 0.589 0.701 0.497- 8 1.50 18 0.340 0.681 0.601- 4 0.96 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) 0.464026140 0.251988850 0.489496570 0.529253410 0.484770000 0.370400390 0.319362840 0.362343790 0.689391930 0.267866290 0.617467860 0.601257140 0.328609550 0.239634190 0.581047750 0.586525600 0.343052160 0.430166910 0.252367510 0.508479040 0.725410820 0.549752080 0.648047920 0.363164330 0.336493560 0.111501630 0.655998560 0.210525500 0.242567460 0.490520430 0.648522830 0.266324300 0.319464980 0.684612010 0.371913630 0.538738540 0.106138040 0.491728780 0.741254900 0.319423590 0.556942850 0.849357930 0.420938370 0.711597260 0.321970740 0.656730920 0.682217240 0.265509420 0.588746260 0.701350370 0.497324030 0.340191590 0.680590610 0.600582800 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) 0.46402614 0.25198885 0.48949657 0.52925341 0.48477000 0.37040039 0.31936284 0.36234379 0.68939193 0.26786629 0.61746786 0.60125714 0.32860955 0.23963419 0.58104775 0.58652560 0.34305216 0.43016691 0.25236751 0.50847904 0.72541082 0.54975208 0.64804792 0.36316433 0.33649356 0.11150163 0.65599856 0.21052550 0.24256746 0.49052043 0.64852283 0.26632430 0.31946498 0.68461201 0.37191363 0.53873854 0.10613804 0.49172878 0.74125490 0.31942359 0.55694285 0.84935793 0.42093837 0.71159726 0.32197074 0.65673092 0.68221724 0.26550942 0.58874626 0.70135037 0.49732403 0.34019159 0.68059061 0.60058280 position of ions in cartesian coordinates (Angst): 4.64026140 2.51988850 4.89496570 5.29253410 4.84770000 3.70400390 3.19362840 3.62343790 6.89391930 2.67866290 6.17467860 6.01257140 3.28609550 2.39634190 5.81047750 5.86525600 3.43052160 4.30166910 2.52367510 5.08479040 7.25410820 5.49752080 6.48047920 3.63164330 3.36493560 1.11501630 6.55998560 2.10525500 2.42567460 4.90520430 6.48522830 2.66324300 3.19464980 6.84612010 3.71913630 5.38738540 1.06138040 4.91728780 7.41254900 3.19423590 5.56942850 8.49357930 4.20938370 7.11597260 3.21970740 6.56730920 6.82217240 2.65509420 5.88746260 7.01350370 4.97324030 3.40191590 6.80590610 6.00582800 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4071 (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 : 632 total energy-change (2. order) : 0.3640579E+03 (-0.1433176E+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 = 863.32485159 -Hartree energ DENC = -2657.36703851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85556426 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00929496 eigenvalues EBANDS = -274.48957039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.05791990 eV energy without entropy = 364.04862494 energy(sigma->0) = 364.05482158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3621754E+03 (-0.3501256E+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 = 863.32485159 -Hartree energ DENC = -2657.36703851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85556426 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00900992 eigenvalues EBANDS = -636.66471382 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.88249143 eV energy without entropy = 1.87348151 energy(sigma->0) = 1.87948813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9751833E+02 (-0.9718037E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2657.36703851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85556426 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02086184 eigenvalues EBANDS = -734.19489320 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.63583602 eV energy without entropy = -95.65669786 energy(sigma->0) = -95.64278997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4608799E+01 (-0.4598060E+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 = 863.32485159 -Hartree energ DENC = -2657.36703851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85556426 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02665686 eigenvalues EBANDS = -738.80948705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24463486 eV energy without entropy = -100.27129172 energy(sigma->0) = -100.25352048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.9113011E-01 (-0.9109984E-01) number of electron 50.0000200 magnetization augmentation part 2.6742806 magnetization Broyden mixing: rms(total) = 0.22236E+01 rms(broyden)= 0.22226E+01 rms(prec ) = 0.27353E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2657.36703851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85556426 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02624525 eigenvalues EBANDS = -738.90020555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33576497 eV energy without entropy = -100.36201021 energy(sigma->0) = -100.34451338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8658311E+01 (-0.3098034E+01) number of electron 50.0000176 magnetization augmentation part 2.1118830 magnetization Broyden mixing: rms(total) = 0.11724E+01 rms(broyden)= 0.11720E+01 rms(prec ) = 0.13056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1670 1.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2760.58421616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63555447 PAW double counting = 3105.23929309 -3043.65803813 entropy T*S EENTRO = 0.02301528 eigenvalues EBANDS = -632.29306513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67745380 eV energy without entropy = -91.70046907 energy(sigma->0) = -91.68512556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8173347E+00 (-0.1855796E+00) number of electron 50.0000173 magnetization augmentation part 2.0228841 magnetization Broyden mixing: rms(total) = 0.48443E+00 rms(broyden)= 0.48436E+00 rms(prec ) = 0.59095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2575 1.1474 1.3676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2786.94416017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73752173 PAW double counting = 4737.72102528 -4676.25214496 entropy T*S EENTRO = 0.02151321 eigenvalues EBANDS = -607.10387699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86011912 eV energy without entropy = -90.88163232 energy(sigma->0) = -90.86729019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3812128E+00 (-0.5547350E-01) number of electron 50.0000173 magnetization augmentation part 2.0468692 magnetization Broyden mixing: rms(total) = 0.16987E+00 rms(broyden)= 0.16985E+00 rms(prec ) = 0.23109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 2.2026 1.0996 1.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2801.68621753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96034231 PAW double counting = 5441.41292765 -5379.94426546 entropy T*S EENTRO = 0.02050949 eigenvalues EBANDS = -593.20220560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47890635 eV energy without entropy = -90.49941585 energy(sigma->0) = -90.48574285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8740294E-01 (-0.1382536E-01) number of electron 50.0000173 magnetization augmentation part 2.0501965 magnetization Broyden mixing: rms(total) = 0.43099E-01 rms(broyden)= 0.43076E-01 rms(prec ) = 0.85668E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5291 2.3863 1.1065 1.1065 1.5172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2817.83516811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00470908 PAW double counting = 5755.04750815 -5693.63604313 entropy T*S EENTRO = 0.02010281 eigenvalues EBANDS = -577.95261501 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39150342 eV energy without entropy = -90.41160623 energy(sigma->0) = -90.39820435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5640691E-02 (-0.4960548E-02) number of electron 50.0000172 magnetization augmentation part 2.0391157 magnetization Broyden mixing: rms(total) = 0.32985E-01 rms(broyden)= 0.32970E-01 rms(prec ) = 0.55007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5370 2.2601 2.2601 0.9200 1.1224 1.1224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2826.75639789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38201426 PAW double counting = 5792.62564599 -5731.22919498 entropy T*S EENTRO = 0.01974440 eigenvalues EBANDS = -569.38767730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38586273 eV energy without entropy = -90.40560712 energy(sigma->0) = -90.39244419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3505847E-02 (-0.7590367E-03) number of electron 50.0000172 magnetization augmentation part 2.0418267 magnetization Broyden mixing: rms(total) = 0.13172E-01 rms(broyden)= 0.13170E-01 rms(prec ) = 0.32252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5474 2.6714 1.9525 1.0427 1.1600 1.2290 1.2290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2827.38249217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31354763 PAW double counting = 5737.80209952 -5676.37126970 entropy T*S EENTRO = 0.01970819 eigenvalues EBANDS = -568.73096482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38936857 eV energy without entropy = -90.40907676 energy(sigma->0) = -90.39593797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3207183E-02 (-0.7518366E-03) number of electron 50.0000172 magnetization augmentation part 2.0461191 magnetization Broyden mixing: rms(total) = 0.13780E-01 rms(broyden)= 0.13770E-01 rms(prec ) = 0.24171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5146 2.6258 2.6258 0.9613 1.1349 1.1349 1.0598 1.0598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2829.88635243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38877714 PAW double counting = 5737.84359574 -5676.39982366 entropy T*S EENTRO = 0.01949423 eigenvalues EBANDS = -566.31826955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39257576 eV energy without entropy = -90.41206998 energy(sigma->0) = -90.39907383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.2492308E-02 (-0.2004635E-03) number of electron 50.0000172 magnetization augmentation part 2.0442824 magnetization Broyden mixing: rms(total) = 0.81803E-02 rms(broyden)= 0.81783E-02 rms(prec ) = 0.15417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6430 3.3133 2.5488 2.0457 0.9291 1.0874 1.0874 1.0660 1.0660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2830.81089757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37930717 PAW double counting = 5719.79041448 -5658.34470722 entropy T*S EENTRO = 0.01946724 eigenvalues EBANDS = -565.38865495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39506806 eV energy without entropy = -90.41453530 energy(sigma->0) = -90.40155714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3199539E-02 (-0.1421476E-03) number of electron 50.0000172 magnetization augmentation part 2.0429169 magnetization Broyden mixing: rms(total) = 0.68814E-02 rms(broyden)= 0.68787E-02 rms(prec ) = 0.10268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6972 4.2974 2.4244 2.4244 1.1449 1.1449 1.0560 0.8885 0.9470 0.9470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2832.34570625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41962134 PAW double counting = 5730.35713276 -5668.91178899 entropy T*S EENTRO = 0.01934783 eigenvalues EBANDS = -563.89687707 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39826760 eV energy without entropy = -90.41761543 energy(sigma->0) = -90.40471688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1922738E-02 (-0.3469208E-04) number of electron 50.0000172 magnetization augmentation part 2.0419879 magnetization Broyden mixing: rms(total) = 0.52474E-02 rms(broyden)= 0.52465E-02 rms(prec ) = 0.75621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7801 5.1597 2.6881 2.3471 1.4584 1.0559 1.0559 1.0782 1.0782 0.9396 0.9396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2832.86250399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43342794 PAW double counting = 5734.15998254 -5672.71701732 entropy T*S EENTRO = 0.01930643 eigenvalues EBANDS = -563.39338871 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40019034 eV energy without entropy = -90.41949677 energy(sigma->0) = -90.40662582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1533395E-02 (-0.1054098E-03) number of electron 50.0000172 magnetization augmentation part 2.0443355 magnetization Broyden mixing: rms(total) = 0.40479E-02 rms(broyden)= 0.40424E-02 rms(prec ) = 0.55360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8410 5.8673 2.8198 2.6026 1.7719 1.0160 1.0160 1.1347 1.1347 1.0697 0.9468 0.8712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2832.72774723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41369402 PAW double counting = 5726.84824813 -5665.40001577 entropy T*S EENTRO = 0.01931608 eigenvalues EBANDS = -563.51522174 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40172374 eV energy without entropy = -90.42103981 energy(sigma->0) = -90.40816243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.7337406E-03 (-0.1621356E-04) number of electron 50.0000172 magnetization augmentation part 2.0440687 magnetization Broyden mixing: rms(total) = 0.26455E-02 rms(broyden)= 0.26453E-02 rms(prec ) = 0.33161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8526 6.3007 2.9890 2.3482 2.2401 1.0360 1.0360 1.1618 1.1618 1.0142 1.0142 0.9982 0.9310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2832.82472799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41573235 PAW double counting = 5729.80191603 -5668.35502673 entropy T*S EENTRO = 0.01932185 eigenvalues EBANDS = -563.41967576 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40245748 eV energy without entropy = -90.42177933 energy(sigma->0) = -90.40889809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3122253E-03 (-0.8691541E-05) number of electron 50.0000172 magnetization augmentation part 2.0438929 magnetization Broyden mixing: rms(total) = 0.10444E-02 rms(broyden)= 0.10434E-02 rms(prec ) = 0.14154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9370 6.9668 3.4742 2.4128 2.4128 1.5800 1.0488 1.0488 1.1812 1.1812 1.0448 1.0448 0.8923 0.8923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2832.76774353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41184237 PAW double counting = 5730.37941439 -5668.93203519 entropy T*S EENTRO = 0.01930152 eigenvalues EBANDS = -563.47355204 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40276970 eV energy without entropy = -90.42207123 energy(sigma->0) = -90.40920354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1556026E-03 (-0.4343768E-05) number of electron 50.0000172 magnetization augmentation part 2.0433872 magnetization Broyden mixing: rms(total) = 0.72857E-03 rms(broyden)= 0.72746E-03 rms(prec ) = 0.94491E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9334 7.3159 4.0028 2.6342 2.1847 1.5817 1.0555 1.0555 1.1736 1.1736 1.1183 1.1183 0.9688 0.8747 0.8093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2832.81743786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41507853 PAW double counting = 5732.66648581 -5671.21997826 entropy T*S EENTRO = 0.01929174 eigenvalues EBANDS = -563.42636805 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40292530 eV energy without entropy = -90.42221704 energy(sigma->0) = -90.40935588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2946486E-04 (-0.4169407E-06) number of electron 50.0000172 magnetization augmentation part 2.0434234 magnetization Broyden mixing: rms(total) = 0.59448E-03 rms(broyden)= 0.59441E-03 rms(prec ) = 0.75226E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9570 7.5442 4.0664 2.5287 2.1930 2.1930 1.0616 1.0616 1.2132 1.2132 1.3434 1.1676 1.1676 0.9084 0.8464 0.8464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2832.80542092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41441244 PAW double counting = 5732.15171603 -5670.70509858 entropy T*S EENTRO = 0.01930314 eigenvalues EBANDS = -563.43786967 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40295477 eV energy without entropy = -90.42225791 energy(sigma->0) = -90.40938915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.5209697E-04 (-0.1007713E-05) number of electron 50.0000172 magnetization augmentation part 2.0434936 magnetization Broyden mixing: rms(total) = 0.31601E-03 rms(broyden)= 0.31583E-03 rms(prec ) = 0.40620E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9661 7.7245 4.4837 2.7580 2.7580 2.1653 1.5670 1.0579 1.0579 1.0554 1.0554 1.0983 1.0983 0.9189 0.9189 0.8858 0.8546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2832.78887143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41392002 PAW double counting = 5730.90296154 -5669.45627538 entropy T*S EENTRO = 0.01931284 eigenvalues EBANDS = -563.45405724 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40300687 eV energy without entropy = -90.42231970 energy(sigma->0) = -90.40944448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6393603E-05 (-0.4072279E-06) number of electron 50.0000172 magnetization augmentation part 2.0434936 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 863.32485159 -Hartree energ DENC = -2832.78309777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41361453 PAW double counting = 5730.85251844 -5669.40571466 entropy T*S EENTRO = 0.01930420 eigenvalues EBANDS = -563.45964078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40301326 eV energy without entropy = -90.42231746 energy(sigma->0) = -90.40944799 -------------------------------------------------------------------------------------------------------- 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 -79.6937 2 -79.6920 3 -79.6490 4 -79.6356 5 -93.0952 6 -93.1029 7 -92.9912 8 -92.8224 9 -39.6678 10 -39.6192 11 -39.6347 12 -39.6390 13 -39.5722 14 -39.6701 15 -39.7505 16 -39.7785 17 -39.8320 18 -44.1015 E-fermi : -5.7929 XC(G=0): -2.6642 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2210 2.00000 2 -24.0215 2.00000 3 -23.6817 2.00000 4 -23.3535 2.00000 5 -14.0918 2.00000 6 -13.3862 2.00000 7 -12.6441 2.00000 8 -11.6173 2.00000 9 -10.5619 2.00000 10 -9.7633 2.00000 11 -9.4558 2.00000 12 -9.3108 2.00000 13 -9.0009 2.00000 14 -8.6140 2.00000 15 -8.4690 2.00000 16 -8.1829 2.00000 17 -7.9188 2.00000 18 -7.6477 2.00000 19 -7.1316 2.00000 20 -6.8418 2.00000 21 -6.6991 2.00000 22 -6.5338 2.00000 23 -6.4672 2.00002 24 -6.1526 2.02899 25 -5.9484 1.96819 26 -0.0449 0.00000 27 0.0858 0.00000 28 0.5425 0.00000 29 0.6068 0.00000 30 0.7086 0.00000 31 1.1361 0.00000 32 1.3953 0.00000 33 1.5206 0.00000 34 1.5560 0.00000 35 1.7218 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2216 2.00000 2 -24.0220 2.00000 3 -23.6822 2.00000 4 -23.3540 2.00000 5 -14.0921 2.00000 6 -13.3865 2.00000 7 -12.6446 2.00000 8 -11.6176 2.00000 9 -10.5615 2.00000 10 -9.7632 2.00000 11 -9.4584 2.00000 12 -9.3111 2.00000 13 -9.0006 2.00000 14 -8.6145 2.00000 15 -8.4690 2.00000 16 -8.1825 2.00000 17 -7.9197 2.00000 18 -7.6483 2.00000 19 -7.1344 2.00000 20 -6.8431 2.00000 21 -6.7001 2.00000 22 -6.5338 2.00000 23 -6.4703 2.00002 24 -6.1464 2.03142 25 -5.9545 1.98416 26 0.0195 0.00000 27 0.1398 0.00000 28 0.5412 0.00000 29 0.6506 0.00000 30 0.7581 0.00000 31 0.8886 0.00000 32 1.2760 0.00000 33 1.4339 0.00000 34 1.6590 0.00000 35 1.7160 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 ----------------------------------------------------------------------------------------------- -.428E+02 0.170E+03 0.514E+02 0.451E+02 -.186E+03 -.578E+02 -.235E+01 0.157E+02 0.641E+01 0.340E-04 -.116E-03 0.468E-03 -.172E+02 -.404E+02 0.128E+03 0.187E+01 0.357E+02 -.139E+03 0.154E+02 0.465E+01 0.105E+02 0.972E-03 0.453E-03 0.296E-03 0.175E+02 0.634E+02 -.158E+03 -.646E+01 -.674E+02 0.172E+03 -.110E+02 0.407E+01 -.145E+02 0.878E-04 -.607E-03 0.262E-03 0.106E+03 -.141E+03 0.506E+02 -.135E+03 0.135E+03 -.742E+02 0.287E+02 0.529E+01 0.237E+02 -.724E-03 0.639E-03 -.142E-03 0.101E+03 0.142E+03 -.372E+01 -.103E+03 -.145E+03 0.331E+01 0.275E+01 0.226E+01 0.368E+00 -.828E-03 -.201E-03 0.899E-03 -.159E+03 0.601E+02 0.309E+02 0.163E+03 -.608E+02 -.310E+02 -.388E+01 0.754E+00 0.620E-01 0.114E-02 -.278E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4030132598 eV energy without entropy= -90.4223174556 energy(sigma->0) = -90.40944799 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.980 0.005 4.219 2 1.234 2.974 0.005 4.213 3 1.236 2.974 0.005 4.215 4 1.244 2.951 0.010 4.205 5 0.671 0.959 0.310 1.940 6 0.670 0.960 0.310 1.940 7 0.674 0.959 0.297 1.930 8 0.687 0.980 0.204 1.870 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.157 0.006 0.000 0.163 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.600 User time (sec): 158.816 System time (sec): 0.784 Elapsed time (sec): 159.694 Maximum memory used (kb): 885132. Average memory used (kb): N/A Minor page faults: 167085 Major page faults: 0 Voluntary context switches: 2172