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 10:24:33 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 0.474 0.211 0.494- 5 1.64 6 1.65 2 0.578 0.452 0.432- 6 1.63 8 1.64 3 0.320 0.356 0.661- 7 1.64 5 1.64 4 0.357 0.580 0.516- 8 1.64 7 1.65 5 0.335 0.214 0.581- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.611 0.294 0.453- 11 1.49 12 1.49 2 1.63 1 1.65 7 0.296 0.518 0.656- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.503 0.598 0.442- 16 1.49 17 1.49 2 1.64 4 1.64 9 0.337 0.105 0.682- 5 1.49 10 0.222 0.198 0.484- 5 1.49 11 0.663 0.239 0.324- 6 1.49 12 0.709 0.280 0.564- 6 1.49 13 0.150 0.546 0.660- 7 1.49 14 0.366 0.578 0.772- 7 1.49 15 0.320 0.909 0.467- 18 0.75 16 0.479 0.649 0.305- 8 1.49 17 0.590 0.689 0.522- 8 1.49 18 0.299 0.854 0.515- 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) 0.474119360 0.211013760 0.494203220 0.577522310 0.452314280 0.431598590 0.320109610 0.356320740 0.661413370 0.357396150 0.580475590 0.516187660 0.334761000 0.213942990 0.580586180 0.610688240 0.293810060 0.453021220 0.295532910 0.518103900 0.656276330 0.502998580 0.598004590 0.442284910 0.337061090 0.105378290 0.682309290 0.222461520 0.198218900 0.484106740 0.662798200 0.239460030 0.324218490 0.709409890 0.279635940 0.564130200 0.149685080 0.545916590 0.659917900 0.366447700 0.578421560 0.772275420 0.320188650 0.908903920 0.467148950 0.479263390 0.649211440 0.304717760 0.590272190 0.688886270 0.521959520 0.299370280 0.854498930 0.514702040 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) 0.47411936 0.21101376 0.49420322 0.57752231 0.45231428 0.43159859 0.32010961 0.35632074 0.66141337 0.35739615 0.58047559 0.51618766 0.33476100 0.21394299 0.58058618 0.61068824 0.29381006 0.45302122 0.29553291 0.51810390 0.65627633 0.50299858 0.59800459 0.44228491 0.33706109 0.10537829 0.68230929 0.22246152 0.19821890 0.48410674 0.66279820 0.23946003 0.32421849 0.70940989 0.27963594 0.56413020 0.14968508 0.54591659 0.65991790 0.36644770 0.57842156 0.77227542 0.32018865 0.90890392 0.46714895 0.47926339 0.64921144 0.30471776 0.59027219 0.68888627 0.52195952 0.29937028 0.85449893 0.51470204 position of ions in cartesian coordinates (Angst): 4.74119360 2.11013760 4.94203220 5.77522310 4.52314280 4.31598590 3.20109610 3.56320740 6.61413370 3.57396150 5.80475590 5.16187660 3.34761000 2.13942990 5.80586180 6.10688240 2.93810060 4.53021220 2.95532910 5.18103900 6.56276330 5.02998580 5.98004590 4.42284910 3.37061090 1.05378290 6.82309290 2.22461520 1.98218900 4.84106740 6.62798200 2.39460030 3.24218490 7.09409890 2.79635940 5.64130200 1.49685080 5.45916590 6.59917900 3.66447700 5.78421560 7.72275420 3.20188650 9.08903920 4.67148950 4.79263390 6.49211440 3.04717760 5.90272190 6.88886270 5.21959520 2.99370280 8.54498930 5.14702040 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1341 Maximum index for augmentation-charges 4061 (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) : 0.3748522E+03 (-0.1428489E+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 = 1093.23572998 -Hartree energ DENC = -2884.22971356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10379637 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00165273 eigenvalues EBANDS = -266.98406622 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.85221729 eV energy without entropy = 374.85056456 energy(sigma->0) = 374.85166638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3705919E+03 (-0.3591761E+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 = 1093.23572998 -Hartree energ DENC = -2884.22971356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10379637 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00657500 eigenvalues EBANDS = -637.58092840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.26027738 eV energy without entropy = 4.25370239 energy(sigma->0) = 4.25808572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1007044E+03 (-0.1003657E+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 = 1093.23572998 -Hartree energ DENC = -2884.22971356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10379637 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01374916 eigenvalues EBANDS = -738.29245770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.44407775 eV energy without entropy = -96.45782692 energy(sigma->0) = -96.44866081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4785613E+01 (-0.4774604E+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 = 1093.23572998 -Hartree energ DENC = -2884.22971356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10379637 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01650085 eigenvalues EBANDS = -743.08082248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22969085 eV energy without entropy = -101.24619170 energy(sigma->0) = -101.23519114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9458918E-01 (-0.9455012E-01) number of electron 50.0000034 magnetization augmentation part 2.7056329 magnetization Broyden mixing: rms(total) = 0.22735E+01 rms(broyden)= 0.22726E+01 rms(prec ) = 0.27763E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.23572998 -Hartree energ DENC = -2884.22971356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10379637 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01626298 eigenvalues EBANDS = -743.17517380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32428004 eV energy without entropy = -101.34054302 energy(sigma->0) = -101.32970103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8682255E+01 (-0.3097322E+01) number of electron 50.0000029 magnetization augmentation part 2.1389857 magnetization Broyden mixing: rms(total) = 0.11908E+01 rms(broyden)= 0.11904E+01 rms(prec ) = 0.13227E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1909 1.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.23572998 -Hartree energ DENC = -2986.45317776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.93696116 PAW double counting = 3160.80398324 -3099.20342485 entropy T*S EENTRO = 0.01743844 eigenvalues EBANDS = -637.61468600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.64202459 eV energy without entropy = -92.65946303 energy(sigma->0) = -92.64783740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8624808E+00 (-0.1714317E+00) number of electron 50.0000028 magnetization augmentation part 2.0518856 magnetization Broyden mixing: rms(total) = 0.47923E+00 rms(broyden)= 0.47917E+00 rms(prec ) = 0.58280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 1.1133 1.4360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.23572998 -Hartree energ DENC = -3013.08521990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.12400108 PAW double counting = 4886.19980569 -4824.73312187 entropy T*S EENTRO = 0.01535758 eigenvalues EBANDS = -612.17124754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.77954379 eV energy without entropy = -91.79490136 energy(sigma->0) = -91.78466298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3733053E+00 (-0.5303379E-01) number of electron 50.0000028 magnetization augmentation part 2.0703793 magnetization Broyden mixing: rms(total) = 0.16391E+00 rms(broyden)= 0.16390E+00 rms(prec ) = 0.22328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 2.1950 1.1120 1.1120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.23572998 -Hartree energ DENC = -3028.70566705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41798536 PAW double counting = 5652.06235772 -5590.60889541 entropy T*S EENTRO = 0.01385437 eigenvalues EBANDS = -597.45675469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.40623852 eV energy without entropy = -91.42009289 energy(sigma->0) = -91.41085665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8377266E-01 (-0.1302456E-01) number of electron 50.0000028 magnetization augmentation part 2.0724987 magnetization Broyden mixing: rms(total) = 0.42294E-01 rms(broyden)= 0.42274E-01 rms(prec ) = 0.85614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5889 2.4635 1.0954 1.0954 1.7014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.23572998 -Hartree energ DENC = -3044.56097845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42379146 PAW double counting = 5955.19996566 -5893.80077510 entropy T*S EENTRO = 0.01369385 eigenvalues EBANDS = -582.46904446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32246586 eV energy without entropy = -91.33615971 energy(sigma->0) = -91.32703048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 757 total energy-change (2. order) : 0.8958218E-02 (-0.4548496E-02) number of electron 50.0000028 magnetization augmentation part 2.0620784 magnetization Broyden mixing: rms(total) = 0.30254E-01 rms(broyden)= 0.30243E-01 rms(prec ) = 0.53083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6597 2.5016 2.5016 0.9578 1.1687 1.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.23572998 -Hartree energ DENC = -3054.70957563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81905938 PAW double counting = 5967.21182741 -5905.82664222 entropy T*S EENTRO = 0.01399704 eigenvalues EBANDS = -572.69305479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31350764 eV energy without entropy = -91.32750468 energy(sigma->0) = -91.31817332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.5040825E-02 (-0.1456988E-02) number of electron 50.0000028 magnetization augmentation part 2.0701168 magnetization Broyden mixing: rms(total) = 0.16008E-01 rms(broyden)= 0.15999E-01 rms(prec ) = 0.30782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6643 2.8232 2.0576 1.8664 0.9428 1.1478 1.1478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.23572998 -Hartree energ DENC = -3055.76421109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70837213 PAW double counting = 5880.31509314 -5818.87912541 entropy T*S EENTRO = 0.01400942 eigenvalues EBANDS = -571.58356782 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31854847 eV energy without entropy = -91.33255788 energy(sigma->0) = -91.32321827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2683452E-02 (-0.2782901E-03) number of electron 50.0000028 magnetization augmentation part 2.0699401 magnetization Broyden mixing: rms(total) = 0.11405E-01 rms(broyden)= 0.11405E-01 rms(prec ) = 0.19637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8598 3.9958 2.5757 2.1061 1.1664 1.1664 0.9450 1.0632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.23572998 -Hartree energ DENC = -3058.78314544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81383892 PAW double counting = 5902.98572668 -5841.54967094 entropy T*S EENTRO = 0.01399366 eigenvalues EBANDS = -568.67285597 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32123192 eV energy without entropy = -91.33522558 energy(sigma->0) = -91.32589647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4055936E-02 (-0.3117605E-03) number of electron 50.0000028 magnetization augmentation part 2.0657446 magnetization Broyden mixing: rms(total) = 0.62522E-02 rms(broyden)= 0.62457E-02 rms(prec ) = 0.99582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7948 4.1840 2.4709 2.2428 1.0010 1.1574 1.0705 1.1157 1.1157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.23572998 -Hartree energ DENC = -3060.87450671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85060543 PAW double counting = 5910.05787431 -5848.62616809 entropy T*S EENTRO = 0.01405616 eigenvalues EBANDS = -566.61803012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32528786 eV energy without entropy = -91.33934402 energy(sigma->0) = -91.32997324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2978926E-02 (-0.8533017E-04) number of electron 50.0000028 magnetization augmentation part 2.0675645 magnetization Broyden mixing: rms(total) = 0.24734E-02 rms(broyden)= 0.24709E-02 rms(prec ) = 0.49413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9887 5.7825 2.7094 2.4199 1.7432 0.9332 1.0479 1.0479 1.1070 1.1070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.23572998 -Hartree energ DENC = -3060.94288854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83503939 PAW double counting = 5907.87535530 -5846.44002311 entropy T*S EENTRO = 0.01411099 eigenvalues EBANDS = -566.54074199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32826678 eV energy without entropy = -91.34237777 energy(sigma->0) = -91.33297044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.1850656E-02 (-0.2236042E-04) number of electron 50.0000028 magnetization augmentation part 2.0674949 magnetization Broyden mixing: rms(total) = 0.20005E-02 rms(broyden)= 0.20001E-02 rms(prec ) = 0.33025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9625 6.1649 2.7656 2.1675 2.1675 0.9659 0.9659 1.1545 1.1545 1.0592 1.0592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.23572998 -Hartree energ DENC = -3061.18847088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83661328 PAW double counting = 5909.05152374 -5847.61833526 entropy T*S EENTRO = 0.01412132 eigenvalues EBANDS = -566.29645082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33011744 eV energy without entropy = -91.34423875 energy(sigma->0) = -91.33482454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.8902222E-03 (-0.1077058E-04) number of electron 50.0000028 magnetization augmentation part 2.0677186 magnetization Broyden mixing: rms(total) = 0.11937E-02 rms(broyden)= 0.11930E-02 rms(prec ) = 0.19801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0769 7.0110 3.4011 2.5610 2.0802 1.5859 0.9446 0.9446 1.1141 1.1141 1.0445 1.0445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.23572998 -Hartree energ DENC = -3061.10026161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82850442 PAW double counting = 5906.15633249 -5844.72173917 entropy T*S EENTRO = 0.01408681 eigenvalues EBANDS = -566.37881177 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33100766 eV energy without entropy = -91.34509447 energy(sigma->0) = -91.33570326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.5334353E-03 (-0.7397391E-05) number of electron 50.0000028 magnetization augmentation part 2.0672544 magnetization Broyden mixing: rms(total) = 0.11056E-02 rms(broyden)= 0.11050E-02 rms(prec ) = 0.14746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0035 7.1284 3.4612 2.5375 2.1793 1.6441 1.0040 1.0040 1.1331 1.1331 0.9560 0.9560 0.9053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.23572998 -Hartree energ DENC = -3061.14800319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83174000 PAW double counting = 5908.22271818 -5846.78905761 entropy T*S EENTRO = 0.01408467 eigenvalues EBANDS = -566.33390433 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33154109 eV energy without entropy = -91.34562576 energy(sigma->0) = -91.33623598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.9853388E-04 (-0.1038746E-05) number of electron 50.0000028 magnetization augmentation part 2.0673231 magnetization Broyden mixing: rms(total) = 0.45581E-03 rms(broyden)= 0.45566E-03 rms(prec ) = 0.67858E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0997 7.4544 4.1239 2.5220 2.5220 1.8756 1.1503 1.1503 1.1715 1.1715 1.1250 1.1250 0.9524 0.9524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.23572998 -Hartree energ DENC = -3061.11836244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83014815 PAW double counting = 5906.94530623 -5845.51136029 entropy T*S EENTRO = 0.01410003 eigenvalues EBANDS = -566.36235249 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33163963 eV energy without entropy = -91.34573966 energy(sigma->0) = -91.33633964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 529 total energy-change (2. order) :-0.1290190E-03 (-0.3154206E-05) number of electron 50.0000028 magnetization augmentation part 2.0672907 magnetization Broyden mixing: rms(total) = 0.67748E-03 rms(broyden)= 0.67682E-03 rms(prec ) = 0.86213E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0423 7.6276 4.4182 2.5614 2.5614 1.8756 1.1218 1.1218 1.3096 1.1497 1.1497 0.9680 0.9680 0.8797 0.8797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.23572998 -Hartree energ DENC = -3061.10132450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82981240 PAW double counting = 5906.29036137 -5844.85650742 entropy T*S EENTRO = 0.01411102 eigenvalues EBANDS = -566.37910270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33176865 eV energy without entropy = -91.34587967 energy(sigma->0) = -91.33647232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.8331002E-05 (-0.1930789E-06) number of electron 50.0000028 magnetization augmentation part 2.0672907 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.23572998 -Hartree energ DENC = -3061.10694524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83012450 PAW double counting = 5906.61130795 -5845.17748272 entropy T*S EENTRO = 0.01410320 eigenvalues EBANDS = -566.37376585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33177698 eV energy without entropy = -91.34588018 energy(sigma->0) = -91.33647804 -------------------------------------------------------------------------------------------------------- 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 -79.6544 2 -79.7083 3 -79.7272 4 -79.7156 5 -93.1212 6 -93.1517 7 -93.1727 8 -93.1469 9 -39.6427 10 -39.6364 11 -39.6605 12 -39.6072 13 -39.7613 14 -39.7080 15 -40.4317 16 -39.6861 17 -39.6549 18 -40.4418 E-fermi : -5.6872 XC(G=0): -2.5864 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3255 2.00000 2 -23.7882 2.00000 3 -23.7749 2.00000 4 -23.2231 2.00000 5 -14.3099 2.00000 6 -13.1832 2.00000 7 -12.9586 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-------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 232.63149 1301.95812 -441.35599 -92.76561 -89.23185 -684.65120 Hartree 909.37869 1734.43092 417.31476 -64.88985 -55.92421 -445.32745 E(xc) -204.56886 -203.91167 -204.90276 -0.04386 -0.14742 -0.57954 Local -1719.88274 -3592.01669 -567.99235 156.30242 139.46079 1107.44727 n-local 15.00104 13.40655 15.26910 0.13068 0.32310 0.50667 augment 7.58990 7.01367 8.09650 0.04557 0.12270 0.72816 Kinetic 749.44229 729.09755 762.55442 0.96779 5.54096 21.80954 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8751443 -2.4884825 -3.4832498 -0.2528626 0.1440521 -0.0665491 in kB -4.6064911 -3.9869903 -5.5807838 -0.4051308 0.2307970 -0.1066234 external PRESSURE = -4.7247551 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.423E+01 0.775E+01 0.854E+01 -.317E-03 0.583E-03 0.548E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74119 2.11014 4.94203 0.221441 0.014555 -0.118056 5.77522 4.52314 4.31599 0.078752 0.133566 -0.062654 3.20110 3.56321 6.61413 -0.034322 -0.113317 0.079539 3.57396 5.80476 5.16188 -0.227658 0.010760 0.207811 3.34761 2.13943 5.80586 -0.028346 -0.010758 0.034869 6.10688 2.93810 4.53021 -0.097831 -0.130635 0.080008 2.95533 5.18104 6.56276 0.075213 0.082660 -0.120892 5.02999 5.98005 4.42285 0.182372 -0.108313 -0.093468 3.37061 1.05378 6.82309 0.013388 0.044574 -0.043381 2.22462 1.98219 4.84107 -0.036778 -0.010930 0.028615 6.62798 2.39460 3.24218 -0.068467 -0.010848 0.114019 7.09410 2.79636 5.64130 -0.007420 0.014966 -0.077375 1.49685 5.45917 6.59918 -0.004055 0.044535 -0.061203 3.66448 5.78422 7.72275 -0.002851 0.003162 0.030178 3.20189 9.08904 4.67149 -0.010870 -0.006697 0.003714 4.79263 6.49211 3.04718 -0.023272 0.010255 0.052023 5.90272 6.88886 5.21960 -0.035094 0.000033 -0.013503 2.99370 8.54499 5.14702 0.005797 0.032431 -0.040243 ----------------------------------------------------------------------------------- total drift: 0.006360 -0.013654 0.009884 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3317769781 eV energy without entropy= -91.3458801756 energy(sigma->0) = -91.33647804 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.975 0.005 4.215 2 1.231 2.988 0.004 4.224 3 1.235 2.979 0.005 4.219 4 1.239 2.967 0.005 4.211 5 0.672 0.956 0.308 1.936 6 0.670 0.951 0.308 1.928 7 0.673 0.958 0.305 1.935 8 0.672 0.956 0.308 1.936 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.74 1.25 26.14 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 148.890 User time (sec): 148.162 System time (sec): 0.728 Elapsed time (sec): 149.047 Maximum memory used (kb): 885704. Average memory used (kb): N/A Minor page faults: 159153 Major page faults: 0 Voluntary context switches: 2174