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 02:10:12 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 0.470 0.225 0.491- 5 1.64 6 1.64 2 0.568 0.465 0.407- 8 1.64 6 1.64 3 0.323 0.353 0.679- 7 1.65 5 1.65 4 0.366 0.579 0.538- 7 1.64 8 1.66 5 0.331 0.222 0.578- 9 1.49 10 1.50 1 1.64 3 1.65 6 0.604 0.310 0.447- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.298 0.515 0.672- 13 1.48 14 1.49 4 1.64 3 1.65 8 0.504 0.609 0.450- 16 1.49 17 1.50 2 1.64 4 1.66 9 0.329 0.099 0.662- 5 1.49 10 0.214 0.226 0.484- 5 1.50 11 0.658 0.246 0.325- 6 1.48 12 0.700 0.315 0.560- 6 1.49 13 0.152 0.542 0.664- 7 1.48 14 0.358 0.574 0.795- 7 1.49 15 0.349 0.833 0.437- 18 0.75 16 0.476 0.679 0.322- 8 1.49 17 0.598 0.690 0.534- 8 1.50 18 0.313 0.788 0.485- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470012320 0.225184560 0.490801600 0.568169180 0.464859370 0.406717130 0.322874080 0.352711880 0.679120790 0.366361210 0.579251110 0.537658250 0.330715230 0.222395140 0.578103920 0.603899590 0.310144090 0.447095660 0.297596250 0.515225880 0.672498080 0.504068660 0.608940190 0.450197810 0.328777390 0.099281150 0.661798300 0.214485780 0.225884740 0.483992630 0.657706910 0.246370210 0.325316570 0.700285630 0.315313520 0.560389170 0.151818120 0.541847730 0.664223460 0.358132280 0.574072530 0.794913820 0.348605030 0.833248820 0.437250530 0.475811200 0.679369520 0.321805920 0.597842410 0.690203730 0.534242280 0.312924830 0.788213750 0.484932030 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) 0.47001232 0.22518456 0.49080160 0.56816918 0.46485937 0.40671713 0.32287408 0.35271188 0.67912079 0.36636121 0.57925111 0.53765825 0.33071523 0.22239514 0.57810392 0.60389959 0.31014409 0.44709566 0.29759625 0.51522588 0.67249808 0.50406866 0.60894019 0.45019781 0.32877739 0.09928115 0.66179830 0.21448578 0.22588474 0.48399263 0.65770691 0.24637021 0.32531657 0.70028563 0.31531352 0.56038917 0.15181812 0.54184773 0.66422346 0.35813228 0.57407253 0.79491382 0.34860503 0.83324882 0.43725053 0.47581120 0.67936952 0.32180592 0.59784241 0.69020373 0.53424228 0.31292483 0.78821375 0.48493203 position of ions in cartesian coordinates (Angst): 4.70012320 2.25184560 4.90801600 5.68169180 4.64859370 4.06717130 3.22874080 3.52711880 6.79120790 3.66361210 5.79251110 5.37658250 3.30715230 2.22395140 5.78103920 6.03899590 3.10144090 4.47095660 2.97596250 5.15225880 6.72498080 5.04068660 6.08940190 4.50197810 3.28777390 0.99281150 6.61798300 2.14485780 2.25884740 4.83992630 6.57706910 2.46370210 3.25316570 7.00285630 3.15313520 5.60389170 1.51818120 5.41847730 6.64223460 3.58132280 5.74072530 7.94913820 3.48605030 8.33248820 4.37250530 4.75811200 6.79369520 3.21805920 5.97842410 6.90203730 5.34242280 3.12924830 7.88213750 4.84932030 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3763267E+03 (-0.1427790E+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 = 1104.42026877 -Hartree energ DENC = -2895.42079750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26831171 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00602169 eigenvalues EBANDS = -265.65987526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.32670400 eV energy without entropy = 376.33272569 energy(sigma->0) = 376.32871123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3722503E+03 (-0.3586487E+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 = 1104.42026877 -Hartree energ DENC = -2895.42079750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26831171 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00446781 eigenvalues EBANDS = -637.92068848 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.07638029 eV energy without entropy = 4.07191248 energy(sigma->0) = 4.07489102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1004106E+03 (-0.1000766E+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 = 1104.42026877 -Hartree energ DENC = -2895.42079750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26831171 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01538749 eigenvalues EBANDS = -738.34220488 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.33421643 eV energy without entropy = -96.34960392 energy(sigma->0) = -96.33934559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4663297E+01 (-0.4651370E+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 = 1104.42026877 -Hartree energ DENC = -2895.42079750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26831171 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01981930 eigenvalues EBANDS = -743.00993345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.99751319 eV energy without entropy = -101.01733249 energy(sigma->0) = -101.00411962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9414964E-01 (-0.9410363E-01) number of electron 49.9999990 magnetization augmentation part 2.6984684 magnetization Broyden mixing: rms(total) = 0.22657E+01 rms(broyden)= 0.22648E+01 rms(prec ) = 0.27677E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -2895.42079750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.26831171 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01945177 eigenvalues EBANDS = -743.10371556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.09166283 eV energy without entropy = -101.11111460 energy(sigma->0) = -101.09814675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8609159E+01 (-0.3069564E+01) number of electron 49.9999991 magnetization augmentation part 2.1321735 magnetization Broyden mixing: rms(total) = 0.11864E+01 rms(broyden)= 0.11860E+01 rms(prec ) = 0.13185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 1.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -2997.17373346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.04823732 PAW double counting = 3151.45833613 -3089.84330589 entropy T*S EENTRO = 0.02134912 eigenvalues EBANDS = -638.04880705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.48250387 eV energy without entropy = -92.50385299 energy(sigma->0) = -92.48962024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8610224E+00 (-0.1672454E+00) number of electron 49.9999991 magnetization augmentation part 2.0447586 magnetization Broyden mixing: rms(total) = 0.48054E+00 rms(broyden)= 0.48047E+00 rms(prec ) = 0.58513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 1.1149 1.4380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -3023.80331461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.21073197 PAW double counting = 4863.04481144 -4801.55720781 entropy T*S EENTRO = 0.01837783 eigenvalues EBANDS = -612.59030022 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.62148144 eV energy without entropy = -91.63985927 energy(sigma->0) = -91.62760738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3791527E+00 (-0.5576264E-01) number of electron 49.9999992 magnetization augmentation part 2.0640106 magnetization Broyden mixing: rms(total) = 0.16307E+00 rms(broyden)= 0.16306E+00 rms(prec ) = 0.22289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 2.1860 1.1109 1.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -3039.51405446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.50061118 PAW double counting = 5623.39541678 -5561.91708285 entropy T*S EENTRO = 0.01609150 eigenvalues EBANDS = -597.77873083 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24232871 eV energy without entropy = -91.25842021 energy(sigma->0) = -91.24769255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8343352E-01 (-0.1309114E-01) number of electron 49.9999992 magnetization augmentation part 2.0659810 magnetization Broyden mixing: rms(total) = 0.42569E-01 rms(broyden)= 0.42549E-01 rms(prec ) = 0.86244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5948 2.4717 1.0955 1.0955 1.7166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -3055.39086589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49655923 PAW double counting = 5920.91218488 -5859.48728813 entropy T*S EENTRO = 0.01594855 eigenvalues EBANDS = -582.76085380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15889519 eV energy without entropy = -91.17484374 energy(sigma->0) = -91.16421138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.9477491E-02 (-0.4729249E-02) number of electron 49.9999992 magnetization augmentation part 2.0553969 magnetization Broyden mixing: rms(total) = 0.30796E-01 rms(broyden)= 0.30784E-01 rms(prec ) = 0.53395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6463 2.4869 2.4869 0.9477 1.1550 1.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -3065.74318359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90504423 PAW double counting = 5935.67798154 -5874.26790016 entropy T*S EENTRO = 0.01628197 eigenvalues EBANDS = -572.79306165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.14941770 eV energy without entropy = -91.16569967 energy(sigma->0) = -91.15484502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.5027035E-02 (-0.1407335E-02) number of electron 49.9999992 magnetization augmentation part 2.0632183 magnetization Broyden mixing: rms(total) = 0.15747E-01 rms(broyden)= 0.15738E-01 rms(prec ) = 0.30475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6626 2.8114 2.1801 1.7730 0.9311 1.1399 1.1399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -3066.77580095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79323616 PAW double counting = 5844.27893583 -5782.81915183 entropy T*S EENTRO = 0.01619687 eigenvalues EBANDS = -571.70328077 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15444474 eV energy without entropy = -91.17064160 energy(sigma->0) = -91.15984369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2738826E-02 (-0.3121225E-03) number of electron 49.9999992 magnetization augmentation part 2.0644026 magnetization Broyden mixing: rms(total) = 0.14447E-01 rms(broyden)= 0.14446E-01 rms(prec ) = 0.22299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7944 3.6537 2.6590 1.8793 0.9775 1.0880 1.1517 1.1517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -3069.59753696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88343732 PAW double counting = 5862.36176574 -5800.89785771 entropy T*S EENTRO = 0.01619455 eigenvalues EBANDS = -568.97860648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.15718356 eV energy without entropy = -91.17337811 energy(sigma->0) = -91.16258175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.4017850E-02 (-0.3302419E-03) number of electron 49.9999992 magnetization augmentation part 2.0594389 magnetization Broyden mixing: rms(total) = 0.61453E-02 rms(broyden)= 0.61370E-02 rms(prec ) = 0.10071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8227 4.3294 2.4944 2.3035 1.2174 1.0045 1.0045 1.1139 1.1139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -3071.53179708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92048067 PAW double counting = 5873.75765043 -5812.30039361 entropy T*S EENTRO = 0.01624758 eigenvalues EBANDS = -567.07880936 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16120141 eV energy without entropy = -91.17744900 energy(sigma->0) = -91.16661727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.2436630E-02 (-0.4956441E-04) number of electron 49.9999992 magnetization augmentation part 2.0592830 magnetization Broyden mixing: rms(total) = 0.56105E-02 rms(broyden)= 0.56098E-02 rms(prec ) = 0.78300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9645 5.6137 2.6931 2.5115 1.5625 0.9206 1.1014 1.1014 1.0880 1.0880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -3072.15672824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93548062 PAW double counting = 5881.15484853 -5819.69776153 entropy T*S EENTRO = 0.01624315 eigenvalues EBANDS = -566.47114054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16363804 eV energy without entropy = -91.17988120 energy(sigma->0) = -91.16905243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2521536E-02 (-0.3499088E-04) number of electron 49.9999992 magnetization augmentation part 2.0600369 magnetization Broyden mixing: rms(total) = 0.28795E-02 rms(broyden)= 0.28789E-02 rms(prec ) = 0.40580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9856 6.3358 2.7837 2.4430 2.0080 1.1160 1.1160 0.9491 0.9491 1.0777 1.0777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -3072.30199959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92969222 PAW double counting = 5875.92251144 -5814.46580297 entropy T*S EENTRO = 0.01624673 eigenvalues EBANDS = -566.32222736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16615958 eV energy without entropy = -91.18240631 energy(sigma->0) = -91.17157516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.8805860E-03 (-0.2755222E-04) number of electron 49.9999992 magnetization augmentation part 2.0614836 magnetization Broyden mixing: rms(total) = 0.26849E-02 rms(broyden)= 0.26831E-02 rms(prec ) = 0.34729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0452 6.7083 3.2456 2.5725 1.9949 1.1781 1.1781 1.4268 1.1619 1.1619 0.9346 0.9346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -3072.07223099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91259141 PAW double counting = 5868.24709656 -5806.78737213 entropy T*S EENTRO = 0.01622020 eigenvalues EBANDS = -566.53876517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16704017 eV energy without entropy = -91.18326037 energy(sigma->0) = -91.17244690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.5165491E-03 (-0.9515814E-05) number of electron 49.9999992 magnetization augmentation part 2.0609354 magnetization Broyden mixing: rms(total) = 0.10379E-02 rms(broyden)= 0.10371E-02 rms(prec ) = 0.13575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0282 7.0663 3.5422 2.5981 2.3025 1.7488 1.1167 1.1167 1.0966 1.0966 0.8904 0.8904 0.8731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -3072.11717206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91512377 PAW double counting = 5871.87641700 -5810.41780348 entropy T*S EENTRO = 0.01620587 eigenvalues EBANDS = -566.49574778 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16755672 eV energy without entropy = -91.18376259 energy(sigma->0) = -91.17295867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1455149E-03 (-0.1683487E-05) number of electron 49.9999992 magnetization augmentation part 2.0608420 magnetization Broyden mixing: rms(total) = 0.69347E-03 rms(broyden)= 0.69338E-03 rms(prec ) = 0.90065E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0564 7.4757 4.0191 2.6231 2.3605 1.8150 1.1309 1.1309 1.1265 1.1265 1.0464 1.0464 0.9161 0.9161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -3072.09518274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91430883 PAW double counting = 5872.05522292 -5810.59658300 entropy T*S EENTRO = 0.01621145 eigenvalues EBANDS = -566.51709966 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16770223 eV energy without entropy = -91.18391368 energy(sigma->0) = -91.17310605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.6231208E-04 (-0.1225323E-05) number of electron 49.9999992 magnetization augmentation part 2.0607177 magnetization Broyden mixing: rms(total) = 0.25796E-03 rms(broyden)= 0.25740E-03 rms(prec ) = 0.36918E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0286 7.6460 4.2127 2.5751 2.5751 1.5732 1.5732 1.1369 1.1369 1.1515 1.1515 0.9312 0.9312 0.9031 0.9031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -3072.09654791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91473843 PAW double counting = 5872.21182985 -5810.75339939 entropy T*S EENTRO = 0.01622222 eigenvalues EBANDS = -566.51602771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16776454 eV energy without entropy = -91.18398676 energy(sigma->0) = -91.17317195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.4007717E-04 (-0.4392321E-06) number of electron 49.9999992 magnetization augmentation part 2.0607381 magnetization Broyden mixing: rms(total) = 0.27116E-03 rms(broyden)= 0.27112E-03 rms(prec ) = 0.35464E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0602 7.8452 4.6872 2.6811 2.5770 1.9452 1.9452 1.1026 1.1026 1.1249 1.1249 1.0475 1.0475 0.9434 0.9434 0.7858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -3072.08448703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91410782 PAW double counting = 5872.25892226 -5810.80043612 entropy T*S EENTRO = 0.01622122 eigenvalues EBANDS = -566.52755272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16780462 eV energy without entropy = -91.18402584 energy(sigma->0) = -91.17321169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1766114E-04 (-0.2201104E-06) number of electron 49.9999992 magnetization augmentation part 2.0607223 magnetization Broyden mixing: rms(total) = 0.14343E-03 rms(broyden)= 0.14341E-03 rms(prec ) = 0.17454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0482 7.9134 4.8737 2.8074 2.6296 1.9949 1.9949 1.1543 1.1543 1.1567 1.1567 1.1115 1.1115 0.9277 0.9277 0.9281 0.9281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -3072.09478384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91479342 PAW double counting = 5872.72786836 -5811.26948714 entropy T*S EENTRO = 0.01621825 eigenvalues EBANDS = -566.51785129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16782228 eV energy without entropy = -91.18404053 energy(sigma->0) = -91.17322836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.4962581E-05 (-0.1684699E-06) number of electron 49.9999992 magnetization augmentation part 2.0607223 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.42026877 -Hartree energ DENC = -3072.10022923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91512342 PAW double counting = 5872.75749560 -5811.29919160 entropy T*S EENTRO = 0.01621628 eigenvalues EBANDS = -566.51266168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16782724 eV energy without entropy = -91.18404352 energy(sigma->0) = -91.17323267 -------------------------------------------------------------------------------------------------------- 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 -79.7040 2 -79.6880 3 -79.6943 4 -79.7246 5 -93.1572 6 -93.1148 7 -93.1506 8 -93.1971 9 -39.6849 10 -39.6315 11 -39.6983 12 -39.6746 13 -39.6946 14 -39.7110 15 -40.4165 16 -39.6514 17 -39.6971 18 -40.5096 E-fermi : -5.7410 XC(G=0): -2.5802 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3197 2.00000 2 -23.7988 2.00000 3 -23.7703 2.00000 4 -23.2286 2.00000 5 -14.2828 2.00000 6 -13.0825 2.00000 7 -13.0052 2.00000 8 -11.0530 2.00000 9 -10.4182 2.00000 10 -9.7966 2.00000 11 -9.5774 2.00000 12 -9.2473 2.00000 13 -9.1563 2.00000 14 -8.8833 2.00000 15 -8.6323 2.00000 16 -8.5168 2.00000 17 -8.0872 2.00000 18 -7.6180 2.00000 19 -7.6070 2.00000 20 -7.1565 2.00000 21 -6.9769 2.00000 22 -6.7453 2.00000 23 -6.2083 2.00465 24 -6.1696 2.00980 25 -5.9027 1.98446 26 0.1741 0.00000 27 0.3471 0.00000 28 0.4465 0.00000 29 0.5893 0.00000 30 0.8176 0.00000 31 1.3259 0.00000 32 1.4311 0.00000 33 1.5017 0.00000 34 1.5431 0.00000 35 1.7524 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3201 2.00000 2 -23.7992 2.00000 3 -23.7708 2.00000 4 -23.2291 2.00000 5 -14.2829 2.00000 6 -13.0829 2.00000 7 -13.0054 2.00000 8 -11.0536 2.00000 9 -10.4172 2.00000 10 -9.7971 2.00000 11 -9.5785 2.00000 12 -9.2480 2.00000 13 -9.1575 2.00000 14 -8.8834 2.00000 15 -8.6326 2.00000 16 -8.5173 2.00000 17 -8.0877 2.00000 18 -7.6193 2.00000 19 -7.6077 2.00000 20 -7.1574 2.00000 21 -6.9778 2.00000 22 -6.7465 2.00000 23 -6.2096 2.00453 24 -6.1657 2.01051 25 -5.9092 1.99972 26 0.2815 0.00000 27 0.3721 0.00000 28 0.4917 0.00000 29 0.6586 0.00000 30 0.7984 0.00000 31 0.9578 0.00000 32 1.3835 0.00000 33 1.5283 0.00000 34 1.6194 0.00000 35 1.7325 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-204.86482 -0.02399 -0.14795 -0.66403 Local -1536.89202 -3480.34656 -885.08862 108.84043 128.28242 1181.86949 n-local 14.08771 14.73503 15.29464 0.27430 0.62404 0.79044 augment 7.68002 6.92801 7.87953 -0.09797 0.07633 0.75320 Kinetic 750.80481 732.55055 758.66418 -3.32136 4.09613 23.92758 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9866636 -1.5549807 -3.5332770 -1.4002246 0.0063928 0.0333885 in kB -4.7851647 -2.4913548 -5.6609362 -2.2434082 0.0102424 0.0534943 external PRESSURE = -4.3124853 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.1678272429 eV energy without entropy= -91.1840435223 energy(sigma->0) = -91.17323267 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.005 4.214 2 1.236 2.981 0.005 4.221 3 1.239 2.966 0.005 4.210 4 1.235 2.973 0.005 4.213 5 0.672 0.952 0.301 1.925 6 0.673 0.960 0.309 1.941 7 0.673 0.958 0.306 1.937 8 0.672 0.948 0.301 1.921 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 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 0.152 0.001 0.000 0.153 15 0.160 0.001 0.000 0.161 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.963 User time (sec): 157.095 System time (sec): 0.868 Elapsed time (sec): 158.130 Maximum memory used (kb): 886336. Average memory used (kb): N/A Minor page faults: 170295 Major page faults: 0 Voluntary context switches: 2635