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 09:40:06 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 0.458 0.263 0.483- 6 1.64 5 1.64 2 0.545 0.492 0.372- 6 1.64 8 1.65 3 0.305 0.362 0.684- 5 1.63 7 1.65 4 0.296 0.630 0.628- 18 0.98 7 1.66 5 0.324 0.241 0.576- 9 1.48 10 1.49 3 1.63 1 1.64 6 0.589 0.346 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.251 0.509 0.733- 14 1.48 13 1.49 3 1.65 4 1.66 8 0.565 0.656 0.371- 15 1.49 17 1.50 16 1.51 2 1.65 9 0.342 0.114 0.651- 5 1.48 10 0.207 0.236 0.484- 5 1.49 11 0.650 0.269 0.321- 6 1.48 12 0.684 0.365 0.545- 6 1.49 13 0.103 0.500 0.751- 7 1.49 14 0.319 0.546 0.859- 7 1.48 15 0.431 0.719 0.359- 8 1.49 16 0.646 0.695 0.250- 8 1.51 17 0.632 0.701 0.497- 8 1.50 18 0.264 0.629 0.536- 4 0.98 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) 0.457898560 0.263379030 0.483054250 0.544562840 0.491863580 0.372039390 0.304845980 0.361869800 0.683572720 0.295632070 0.629859630 0.628452600 0.324358740 0.240982810 0.575537340 0.589300260 0.346267650 0.431694640 0.250663390 0.508995090 0.733363710 0.564993020 0.655921030 0.370501840 0.341885010 0.114240330 0.650800200 0.207198580 0.236265900 0.484396480 0.650098900 0.268842500 0.320815560 0.684030900 0.364926400 0.544976540 0.103389730 0.500028520 0.750989060 0.318769070 0.546198750 0.858939420 0.430596220 0.718542880 0.359497130 0.646499620 0.694804420 0.250058750 0.631725770 0.701006530 0.496523980 0.263637420 0.628523150 0.535843980 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) 0.45789856 0.26337903 0.48305425 0.54456284 0.49186358 0.37203939 0.30484598 0.36186980 0.68357272 0.29563207 0.62985963 0.62845260 0.32435874 0.24098281 0.57553734 0.58930026 0.34626765 0.43169464 0.25066339 0.50899509 0.73336371 0.56499302 0.65592103 0.37050184 0.34188501 0.11424033 0.65080020 0.20719858 0.23626590 0.48439648 0.65009890 0.26884250 0.32081556 0.68403090 0.36492640 0.54497654 0.10338973 0.50002852 0.75098906 0.31876907 0.54619875 0.85893942 0.43059622 0.71854288 0.35949713 0.64649962 0.69480442 0.25005875 0.63172577 0.70100653 0.49652398 0.26363742 0.62852315 0.53584398 position of ions in cartesian coordinates (Angst): 4.57898560 2.63379030 4.83054250 5.44562840 4.91863580 3.72039390 3.04845980 3.61869800 6.83572720 2.95632070 6.29859630 6.28452600 3.24358740 2.40982810 5.75537340 5.89300260 3.46267650 4.31694640 2.50663390 5.08995090 7.33363710 5.64993020 6.55921030 3.70501840 3.41885010 1.14240330 6.50800200 2.07198580 2.36265900 4.84396480 6.50098900 2.68842500 3.20815560 6.84030900 3.64926400 5.44976540 1.03389730 5.00028520 7.50989060 3.18769070 5.46198750 8.58939420 4.30596220 7.18542880 3.59497130 6.46499620 6.94804420 2.50058750 6.31725770 7.01006530 4.96523980 2.63637420 6.28523150 5.35843980 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1348 Maximum index for augmentation-charges 4059 (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) : 0.3630021E+03 (-0.1432169E+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 = 841.87043481 -Hartree energ DENC = -2636.77782088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77543180 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00078055 eigenvalues EBANDS = -274.59000035 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.00208282 eV energy without entropy = 363.00286337 energy(sigma->0) = 363.00234300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3621078E+03 (-0.3497572E+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 = 841.87043481 -Hartree energ DENC = -2636.77782088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77543180 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145080 eigenvalues EBANDS = -636.70000551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.89430901 eV energy without entropy = 0.89285821 energy(sigma->0) = 0.89382541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9689080E+02 (-0.9658407E+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 = 841.87043481 -Hartree energ DENC = -2636.77782088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77543180 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02236071 eigenvalues EBANDS = -733.61171167 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.99648725 eV energy without entropy = -96.01884795 energy(sigma->0) = -96.00394081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4301588E+01 (-0.4291823E+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 = 841.87043481 -Hartree energ DENC = -2636.77782088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77543180 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02792458 eigenvalues EBANDS = -737.91886339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29807508 eV energy without entropy = -100.32599966 energy(sigma->0) = -100.30738328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8492762E-01 (-0.8490448E-01) number of electron 49.9999940 magnetization augmentation part 2.6757406 magnetization Broyden mixing: rms(total) = 0.22266E+01 rms(broyden)= 0.22255E+01 rms(prec ) = 0.27390E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2636.77782088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77543180 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02764892 eigenvalues EBANDS = -738.00351534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.38300270 eV energy without entropy = -100.41065162 energy(sigma->0) = -100.39221901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8673673E+01 (-0.3129118E+01) number of electron 49.9999949 magnetization augmentation part 2.1116054 magnetization Broyden mixing: rms(total) = 0.11712E+01 rms(broyden)= 0.11708E+01 rms(prec ) = 0.13057E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1650 1.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2740.35939237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.55743748 PAW double counting = 3108.40396879 -3046.82666108 entropy T*S EENTRO = 0.02621132 eigenvalues EBANDS = -631.01647970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70932954 eV energy without entropy = -91.73554087 energy(sigma->0) = -91.71806665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8393945E+00 (-0.1795802E+00) number of electron 49.9999952 magnetization augmentation part 2.0256802 magnetization Broyden mixing: rms(total) = 0.48501E+00 rms(broyden)= 0.48494E+00 rms(prec ) = 0.59270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 1.1308 1.3923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2766.54874750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.64907365 PAW double counting = 4731.53805332 -4670.07228842 entropy T*S EENTRO = 0.02559144 eigenvalues EBANDS = -605.96720356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86993506 eV energy without entropy = -90.89552650 energy(sigma->0) = -90.87846554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3918351E+00 (-0.5608679E-01) number of electron 49.9999951 magnetization augmentation part 2.0471931 magnetization Broyden mixing: rms(total) = 0.16958E+00 rms(broyden)= 0.16957E+00 rms(prec ) = 0.23152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 2.1987 1.1001 1.1001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2781.92592124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91358403 PAW double counting = 5452.97548081 -5391.51521402 entropy T*S EENTRO = 0.02510438 eigenvalues EBANDS = -591.45671996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47809998 eV energy without entropy = -90.50320437 energy(sigma->0) = -90.48646811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8935668E-01 (-0.1372936E-01) number of electron 49.9999951 magnetization augmentation part 2.0508835 magnetization Broyden mixing: rms(total) = 0.44391E-01 rms(broyden)= 0.44369E-01 rms(prec ) = 0.88395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4839 2.3293 1.1131 1.1131 1.3802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2797.92139248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.94118186 PAW double counting = 5761.16224485 -5699.75655673 entropy T*S EENTRO = 0.02496856 eigenvalues EBANDS = -576.34477537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38874331 eV energy without entropy = -90.41371187 energy(sigma->0) = -90.39706616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6285893E-02 (-0.4361258E-02) number of electron 49.9999951 magnetization augmentation part 2.0406626 magnetization Broyden mixing: rms(total) = 0.32870E-01 rms(broyden)= 0.32853E-01 rms(prec ) = 0.58559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 2.1191 2.1191 0.8907 1.1000 1.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2805.82403250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27839728 PAW double counting = 5791.61185945 -5730.21892186 entropy T*S EENTRO = 0.02474496 eigenvalues EBANDS = -568.76009075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38245741 eV energy without entropy = -90.40720237 energy(sigma->0) = -90.39070573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3391696E-02 (-0.5484691E-03) number of electron 49.9999951 magnetization augmentation part 2.0428350 magnetization Broyden mixing: rms(total) = 0.12753E-01 rms(broyden)= 0.12748E-01 rms(prec ) = 0.35645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5205 2.6222 2.1868 1.0251 1.0251 1.1318 1.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2807.08764099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25118933 PAW double counting = 5748.25665474 -5686.83379637 entropy T*S EENTRO = 0.02487586 eigenvalues EBANDS = -567.50271770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38584911 eV energy without entropy = -90.41072497 energy(sigma->0) = -90.39414106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3695027E-02 (-0.6168589E-03) number of electron 49.9999951 magnetization augmentation part 2.0456525 magnetization Broyden mixing: rms(total) = 0.12019E-01 rms(broyden)= 0.12012E-01 rms(prec ) = 0.23895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5529 2.7226 2.7226 1.1673 1.1673 0.9909 1.0498 1.0498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2810.09871085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33734988 PAW double counting = 5743.52301785 -5682.08614403 entropy T*S EENTRO = 0.02482869 eigenvalues EBANDS = -564.59547169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38954414 eV energy without entropy = -90.41437283 energy(sigma->0) = -90.39782037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 831 total energy-change (2. order) :-0.4294016E-02 (-0.1573605E-03) number of electron 49.9999951 magnetization augmentation part 2.0445860 magnetization Broyden mixing: rms(total) = 0.78815E-02 rms(broyden)= 0.78794E-02 rms(prec ) = 0.14392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6783 3.6202 2.4522 2.2158 0.9314 1.0763 1.0763 1.0273 1.0273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2811.49459813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33882743 PAW double counting = 5724.49902240 -5663.05616139 entropy T*S EENTRO = 0.02475176 eigenvalues EBANDS = -563.21126623 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39383815 eV energy without entropy = -90.41858991 energy(sigma->0) = -90.40208874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3252974E-02 (-0.1011532E-03) number of electron 49.9999951 magnetization augmentation part 2.0435092 magnetization Broyden mixing: rms(total) = 0.52133E-02 rms(broyden)= 0.52120E-02 rms(prec ) = 0.84131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7567 4.5583 2.4836 2.4836 1.1609 1.1609 1.0803 0.9053 0.9887 0.9887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2812.81572224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37741131 PAW double counting = 5738.21596322 -5676.77389762 entropy T*S EENTRO = 0.02472254 eigenvalues EBANDS = -561.93115434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39709113 eV energy without entropy = -90.42181367 energy(sigma->0) = -90.40533197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2262866E-02 (-0.3789527E-04) number of electron 49.9999951 magnetization augmentation part 2.0433900 magnetization Broyden mixing: rms(total) = 0.26105E-02 rms(broyden)= 0.26094E-02 rms(prec ) = 0.45891E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8736 5.6954 2.6665 2.3373 1.8760 1.0180 1.0180 1.1157 1.1157 0.9469 0.9469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2813.15669994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37757070 PAW double counting = 5735.15338271 -5673.71256086 entropy T*S EENTRO = 0.02473426 eigenvalues EBANDS = -561.59136687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39935399 eV energy without entropy = -90.42408825 energy(sigma->0) = -90.40759874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1368957E-02 (-0.2985290E-04) number of electron 49.9999951 magnetization augmentation part 2.0445035 magnetization Broyden mixing: rms(total) = 0.24346E-02 rms(broyden)= 0.24330E-02 rms(prec ) = 0.35154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8655 5.8281 2.8940 2.6037 1.0313 1.0313 1.4539 1.4539 1.1697 1.1697 0.9859 0.8995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2813.03824742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36222337 PAW double counting = 5731.59496890 -5670.15160491 entropy T*S EENTRO = 0.02473863 eigenvalues EBANDS = -561.69838752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40072295 eV energy without entropy = -90.42546158 energy(sigma->0) = -90.40896916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.5912074E-03 (-0.8553734E-05) number of electron 49.9999951 magnetization augmentation part 2.0441100 magnetization Broyden mixing: rms(total) = 0.10862E-02 rms(broyden)= 0.10857E-02 rms(prec ) = 0.15967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9388 6.4783 3.1882 2.4316 2.4316 1.5474 1.0340 1.0340 1.1266 1.1266 1.0676 0.9540 0.8460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2813.14090962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36656058 PAW double counting = 5735.64906484 -5674.20688887 entropy T*S EENTRO = 0.02472517 eigenvalues EBANDS = -561.59945225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40131416 eV energy without entropy = -90.42603932 energy(sigma->0) = -90.40955588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.3362017E-03 (-0.7726032E-05) number of electron 49.9999951 magnetization augmentation part 2.0439566 magnetization Broyden mixing: rms(total) = 0.11624E-02 rms(broyden)= 0.11618E-02 rms(prec ) = 0.14931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9317 6.9489 3.6780 2.4696 2.3137 1.5300 1.0412 1.0412 0.9308 0.9308 1.0687 1.0687 1.0454 1.0454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2813.08072265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36229146 PAW double counting = 5735.35490057 -5673.91251191 entropy T*S EENTRO = 0.02470787 eigenvalues EBANDS = -561.65590171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40165036 eV energy without entropy = -90.42635822 energy(sigma->0) = -90.40988631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4987276E-04 (-0.5268454E-06) number of electron 49.9999951 magnetization augmentation part 2.0439704 magnetization Broyden mixing: rms(total) = 0.61825E-03 rms(broyden)= 0.61819E-03 rms(prec ) = 0.83281E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9430 7.1630 3.8258 2.5190 2.2045 1.4782 1.4782 1.0420 1.0420 1.2708 1.1445 1.1445 1.0887 0.9002 0.9002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2813.08201502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36241928 PAW double counting = 5735.16283034 -5673.72047514 entropy T*S EENTRO = 0.02471098 eigenvalues EBANDS = -561.65475667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40170023 eV energy without entropy = -90.42641121 energy(sigma->0) = -90.40993722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.7285715E-04 (-0.3114722E-05) number of electron 49.9999951 magnetization augmentation part 2.0441687 magnetization Broyden mixing: rms(total) = 0.73935E-03 rms(broyden)= 0.73845E-03 rms(prec ) = 0.94749E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9770 7.4394 4.3533 2.6836 2.4713 1.8195 1.2158 1.2158 1.4458 1.0370 1.0370 1.1113 1.1113 0.9394 0.9394 0.8349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2813.06457681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36165117 PAW double counting = 5734.40264809 -5672.96008315 entropy T*S EENTRO = 0.02471716 eigenvalues EBANDS = -561.67171556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40177309 eV energy without entropy = -90.42649025 energy(sigma->0) = -90.41001214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2256649E-04 (-0.5779095E-06) number of electron 49.9999951 magnetization augmentation part 2.0441088 magnetization Broyden mixing: rms(total) = 0.21446E-03 rms(broyden)= 0.21427E-03 rms(prec ) = 0.28260E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9534 7.6497 4.6153 2.7705 2.4549 1.8574 1.2404 1.2404 1.5143 1.0312 1.0312 1.1137 1.1137 0.9639 0.9639 0.8472 0.8472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2813.07397833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36237259 PAW double counting = 5734.95444557 -5673.51216113 entropy T*S EENTRO = 0.02471293 eigenvalues EBANDS = -561.66277330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40179565 eV energy without entropy = -90.42650858 energy(sigma->0) = -90.41003330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.7550494E-05 (-0.4919355E-06) number of electron 49.9999951 magnetization augmentation part 2.0441088 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 841.87043481 -Hartree energ DENC = -2813.07494348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36243769 PAW double counting = 5734.96261988 -5673.52035438 entropy T*S EENTRO = 0.02471265 eigenvalues EBANDS = -561.66186157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40180320 eV energy without entropy = -90.42651585 energy(sigma->0) = -90.41004075 -------------------------------------------------------------------------------------------------------- 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 -79.6875 2 -79.6338 3 -79.6703 4 -79.5704 5 -93.1157 6 -93.0636 7 -92.9537 8 -92.7719 9 -39.6674 10 -39.7163 11 -39.5786 12 -39.6453 13 -39.5564 14 -39.5868 15 -39.7712 16 -39.6350 17 -39.6773 18 -43.8033 E-fermi : -5.7766 XC(G=0): -2.6701 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1656 2.00000 2 -23.9309 2.00000 3 -23.6148 2.00000 4 -23.3208 2.00000 5 -14.1418 2.00000 6 -13.3973 2.00000 7 -12.5595 2.00000 8 -11.6038 2.00000 9 -10.4715 2.00000 10 -9.7708 2.00000 11 -9.4623 2.00000 12 -9.1220 2.00000 13 -8.9882 2.00000 14 -8.7176 2.00000 15 -8.3415 2.00000 16 -8.0823 2.00000 17 -7.9019 2.00000 18 -7.6861 2.00000 19 -7.2079 2.00000 20 -6.8421 2.00000 21 -6.6567 2.00000 22 -6.4496 2.00002 23 -6.3964 2.00011 24 -6.0648 2.06036 25 -5.9208 1.93390 26 -0.1307 0.00000 27 0.1624 0.00000 28 0.5921 0.00000 29 0.6485 0.00000 30 0.6988 0.00000 31 1.0795 0.00000 32 1.4871 0.00000 33 1.5869 0.00000 34 1.6296 0.00000 35 1.6826 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1661 2.00000 2 -23.9312 2.00000 3 -23.6155 2.00000 4 -23.3212 2.00000 5 -14.1420 2.00000 6 -13.3975 2.00000 7 -12.5600 2.00000 8 -11.6044 2.00000 9 -10.4705 2.00000 10 -9.7715 2.00000 11 -9.4646 2.00000 12 -9.1212 2.00000 13 -8.9882 2.00000 14 -8.7185 2.00000 15 -8.3420 2.00000 16 -8.0825 2.00000 17 -7.9028 2.00000 18 -7.6864 2.00000 19 -7.2088 2.00000 20 -6.8434 2.00000 21 -6.6580 2.00000 22 -6.4511 2.00002 23 -6.3987 2.00010 24 -6.0581 2.06299 25 -5.9280 1.95636 26 -0.0120 0.00000 27 0.2648 0.00000 28 0.5245 0.00000 29 0.6295 0.00000 30 0.7590 0.00000 31 0.9213 0.00000 32 1.1806 0.00000 33 1.4857 0.00000 34 1.6564 0.00000 35 1.8177 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4018032048 eV energy without entropy= -90.4265158524 energy(sigma->0) = -90.41004075 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.982 0.004 4.220 2 1.233 2.976 0.005 4.214 3 1.234 2.982 0.004 4.220 4 1.245 2.936 0.010 4.192 5 0.670 0.960 0.314 1.944 6 0.670 0.962 0.314 1.946 7 0.675 0.959 0.298 1.931 8 0.687 0.971 0.200 1.858 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.154 0.001 0.000 0.154 15 0.152 0.001 0.000 0.153 16 0.149 0.001 0.000 0.150 17 0.150 0.001 0.000 0.150 18 0.151 0.005 0.000 0.157 -------------------------------------------------- tot 9.17 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 159.405 User time (sec): 158.557 System time (sec): 0.848 Elapsed time (sec): 159.528 Maximum memory used (kb): 886012. Average memory used (kb): N/A Minor page faults: 173657 Major page faults: 0 Voluntary context switches: 2484