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 2024.09.20 01:44:46 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 = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 N 08Apr2002 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 F 08Apr2002 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 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.307 0.764 0.532- 4 1.58 6 1.58 5 1.58 3 1.91 2 0.350 0.339 0.522- 10 1.60 8 1.61 12 1.64 7 1.66 11 1.99 3 0.418 0.608 0.534- 9 1.38 11 1.64 1 1.91 4 0.314 0.843 0.395- 1 1.58 5 0.382 0.841 0.648- 1 1.58 6 0.157 0.734 0.572- 1 1.58 7 0.247 0.451 0.587- 2 1.66 8 0.336 0.231 0.640- 2 1.61 9 0.537 0.662 0.492- 3 1.38 10 0.262 0.283 0.401- 2 1.60 11 0.402 0.498 0.414- 3 1.64 2 1.99 12 0.512 0.318 0.510- 2 1.64 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) 0.306930250 0.763955720 0.531798190 0.350223210 0.339219140 0.522095960 0.417816640 0.607974090 0.533972410 0.314338750 0.842519450 0.395480170 0.381848540 0.840746510 0.647815000 0.157019760 0.734395530 0.571561760 0.247304150 0.451242460 0.587412930 0.335528820 0.231292340 0.640033010 0.537451600 0.662295240 0.492108390 0.261633980 0.283102380 0.401259990 0.402025750 0.498031830 0.413884490 0.512282290 0.317977090 0.509848450 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 ---------------------------------------------------------------------------------------- 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= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 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 = 2 1 9 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 = 627.1 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 = 28.09 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 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 = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 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 7 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) 0.30693025 0.76395572 0.53179819 0.35022321 0.33921914 0.52209596 0.41781664 0.60797409 0.53397241 0.31433875 0.84251945 0.39548017 0.38184854 0.84074651 0.64781500 0.15701976 0.73439553 0.57156176 0.24730415 0.45124246 0.58741293 0.33552882 0.23129234 0.64003301 0.53745160 0.66229524 0.49210839 0.26163398 0.28310238 0.40125999 0.40202575 0.49803183 0.41388449 0.51228229 0.31797709 0.50984845 position of ions in cartesian coordinates (Angst): 3.06930250 7.63955720 5.31798190 3.50223210 3.39219140 5.22095960 4.17816640 6.07974090 5.33972410 3.14338750 8.42519450 3.95480170 3.81848540 8.40746510 6.47815000 1.57019760 7.34395530 5.71561760 2.47304150 4.51242460 5.87412930 3.35528820 2.31292340 6.40033010 5.37451600 6.62295240 4.92108390 2.61633980 2.83102380 4.01259990 4.02025750 4.98031830 4.13884490 5.12282290 3.17977090 5.09848450 -------------------------------------------------------------------------------------------------------- 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 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. 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 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2277 Maximum index for augmentation-charges 4060 (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 : 920 total energy-change (2. order) : 0.7907475E+03 (-0.2598212E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7519.92250920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.59689993 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02889675 eigenvalues EBANDS = -457.98320303 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.74753496 eV energy without entropy = 790.71863822 energy(sigma->0) = 790.73790271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6895894E+03 (-0.6721971E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7519.92250920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.59689993 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00360081 eigenvalues EBANDS = -1147.54731783 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.15812423 eV energy without entropy = 101.15452342 energy(sigma->0) = 101.15692396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 811 total energy-change (2. order) :-0.1635624E+03 (-0.1631063E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7519.92250920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.59689993 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01330247 eigenvalues EBANDS = -1311.11944647 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.40430275 eV energy without entropy = -62.41760522 energy(sigma->0) = -62.40873690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4843289E+01 (-0.4815290E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7519.92250920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.59689993 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159752 eigenvalues EBANDS = -1315.96103021 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.24759145 eV energy without entropy = -67.25918896 energy(sigma->0) = -67.25145728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5677283E-01 (-0.5663611E-01) number of electron 76.0000125 magnetization augmentation part 12.0555849 magnetization Broyden mixing: rms(total) = 0.19151E+01 rms(broyden)= 0.19111E+01 rms(prec ) = 0.22374E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7519.92250920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.59689993 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1316.01780189 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.30436427 eV energy without entropy = -67.31596065 energy(sigma->0) = -67.30822973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.5044322E+01 (-0.1963386E+01) number of electron 76.0000115 magnetization augmentation part 11.1930628 magnetization Broyden mixing: rms(total) = 0.10322E+01 rms(broyden)= 0.10313E+01 rms(prec ) = 0.10949E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2014 1.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7617.42464813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16380782 PAW double counting = 6458.86727417 -6473.60695553 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1217.21720318 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.26004261 eV energy without entropy = -62.27163919 energy(sigma->0) = -62.26390814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.2068618E+00 (-0.1456303E+00) number of electron 76.0000115 magnetization augmentation part 11.1800563 magnetization Broyden mixing: rms(total) = 0.40605E+00 rms(broyden)= 0.40598E+00 rms(prec ) = 0.45479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2823 1.0566 1.5079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7625.68920540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.83321356 PAW double counting = 7704.53812043 -7717.82060643 entropy T*S EENTRO = 0.01159654 eigenvalues EBANDS = -1210.87238515 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.05318080 eV energy without entropy = -62.06477734 energy(sigma->0) = -62.05704632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) : 0.5940853E-01 (-0.1558949E-01) number of electron 76.0000115 magnetization augmentation part 11.1738893 magnetization Broyden mixing: rms(total) = 0.16118E+00 rms(broyden)= 0.16111E+00 rms(prec ) = 0.19245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 2.1814 0.9259 1.1348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7631.17705561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23884637 PAW double counting = 8349.83723404 -8362.35499250 entropy T*S EENTRO = 0.01159653 eigenvalues EBANDS = -1206.49548675 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.99377227 eV energy without entropy = -62.00536880 energy(sigma->0) = -61.99763778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1708269E-01 (-0.4188463E-02) number of electron 76.0000115 magnetization augmentation part 11.1746747 magnetization Broyden mixing: rms(total) = 0.39579E-01 rms(broyden)= 0.39524E-01 rms(prec ) = 0.68848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 2.3742 1.2389 1.1010 0.8382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7634.63166333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.50356783 PAW double counting = 8700.08902308 -8712.17352886 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1203.72177051 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.97668959 eV energy without entropy = -61.98828614 energy(sigma->0) = -61.98055510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) : 0.5121695E-02 (-0.1380253E-02) number of electron 76.0000115 magnetization augmentation part 11.1693137 magnetization Broyden mixing: rms(total) = 0.24112E-01 rms(broyden)= 0.24094E-01 rms(prec ) = 0.45242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3994 2.4471 1.7833 0.9539 0.9539 0.8588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7636.27112488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60409555 PAW double counting = 8742.07654590 -8754.09100780 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1202.24775888 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.97156789 eV energy without entropy = -61.98316447 energy(sigma->0) = -61.97543342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1177797E-02 (-0.3393650E-03) number of electron 76.0000115 magnetization augmentation part 11.1699580 magnetization Broyden mixing: rms(total) = 0.10650E-01 rms(broyden)= 0.10627E-01 rms(prec ) = 0.27950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4551 2.5658 2.1504 0.8926 1.0644 1.0287 1.0287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7636.70559592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61781189 PAW double counting = 8707.14514024 -8719.14018899 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.84523957 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.97039009 eV energy without entropy = -61.98198669 energy(sigma->0) = -61.97425563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1003 total energy-change (2. order) :-0.1539385E-02 (-0.2417870E-03) number of electron 76.0000115 magnetization augmentation part 11.1702489 magnetization Broyden mixing: rms(total) = 0.80971E-02 rms(broyden)= 0.80905E-02 rms(prec ) = 0.17768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4756 2.8757 2.3158 1.4438 0.8713 0.8713 0.9756 0.9756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7636.86587285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61832763 PAW double counting = 8683.25230650 -8695.25034593 entropy T*S EENTRO = 0.01159664 eigenvalues EBANDS = -1201.68402711 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.97192948 eV energy without entropy = -61.98352612 energy(sigma->0) = -61.97579502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2668456E-02 (-0.1230443E-03) number of electron 76.0000115 magnetization augmentation part 11.1701012 magnetization Broyden mixing: rms(total) = 0.74170E-02 rms(broyden)= 0.74017E-02 rms(prec ) = 0.11686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6299 3.8277 2.4601 1.9025 1.0724 1.0724 0.9565 0.8737 0.8737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7636.83943582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61089037 PAW double counting = 8679.45520547 -8691.46003702 entropy T*S EENTRO = 0.01159675 eigenvalues EBANDS = -1201.69890332 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.97459793 eV energy without entropy = -61.98619468 energy(sigma->0) = -61.97846352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.2377775E-02 (-0.6262526E-04) number of electron 76.0000115 magnetization augmentation part 11.1694213 magnetization Broyden mixing: rms(total) = 0.36025E-02 rms(broyden)= 0.35999E-02 rms(prec ) = 0.64362E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6294 4.1832 2.4151 2.2095 1.0995 1.0995 1.0018 0.8720 0.8921 0.8921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7636.80258191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60655254 PAW double counting = 8688.12943223 -8700.13912339 entropy T*S EENTRO = 0.01159688 eigenvalues EBANDS = -1201.72893771 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.97697571 eV energy without entropy = -61.98857258 energy(sigma->0) = -61.98084133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1570345E-02 (-0.1912062E-04) number of electron 76.0000115 magnetization augmentation part 11.1699094 magnetization Broyden mixing: rms(total) = 0.19236E-02 rms(broyden)= 0.19224E-02 rms(prec ) = 0.37616E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7134 4.9319 2.6019 2.2717 1.3036 1.3036 1.0369 1.0369 0.9075 0.8699 0.8699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7636.71438913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60028776 PAW double counting = 8698.47295475 -8710.47936526 entropy T*S EENTRO = 0.01159687 eigenvalues EBANDS = -1201.81571670 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.97854605 eV energy without entropy = -61.99014293 energy(sigma->0) = -61.98241168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.6513646E-03 (-0.3471430E-05) number of electron 76.0000115 magnetization augmentation part 11.1698827 magnetization Broyden mixing: rms(total) = 0.12634E-02 rms(broyden)= 0.12629E-02 rms(prec ) = 0.24211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8793 6.2868 3.0420 2.4222 2.0467 1.0601 1.0601 0.9430 1.0038 1.0038 0.9021 0.9021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7636.70887422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59900535 PAW double counting = 8699.44736286 -8711.45557210 entropy T*S EENTRO = 0.01159687 eigenvalues EBANDS = -1201.81880183 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.97919742 eV energy without entropy = -61.99079429 energy(sigma->0) = -61.98306304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.5902771E-03 (-0.4720501E-05) number of electron 76.0000115 magnetization augmentation part 11.1699298 magnetization Broyden mixing: rms(total) = 0.87665E-03 rms(broyden)= 0.87635E-03 rms(prec ) = 0.12478E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9220 6.8724 3.2423 2.4095 2.2446 1.2579 1.2579 1.0835 0.9292 0.9644 0.9644 0.9193 0.9193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7636.70212715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59837423 PAW double counting = 8700.13346858 -8712.14199730 entropy T*S EENTRO = 0.01159686 eigenvalues EBANDS = -1201.82518857 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.97978770 eV energy without entropy = -61.99138456 energy(sigma->0) = -61.98365332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1870875E-03 (-0.9816376E-06) number of electron 76.0000115 magnetization augmentation part 11.1698218 magnetization Broyden mixing: rms(total) = 0.39313E-03 rms(broyden)= 0.39291E-03 rms(prec ) = 0.58473E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9403 7.1266 3.5816 2.5525 2.2678 1.8963 1.0549 1.0549 1.1124 0.9082 0.9082 0.9157 0.9225 0.9225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7636.70781966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59908985 PAW double counting = 8698.18370649 -8710.19301243 entropy T*S EENTRO = 0.01159686 eigenvalues EBANDS = -1201.81962156 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.97997478 eV energy without entropy = -61.99157165 energy(sigma->0) = -61.98384040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.5966197E-04 (-0.3334001E-06) number of electron 76.0000115 magnetization augmentation part 11.1698422 magnetization Broyden mixing: rms(total) = 0.20694E-03 rms(broyden)= 0.20687E-03 rms(prec ) = 0.30764E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0342 7.8368 4.1646 2.5607 2.4588 2.0222 1.3020 1.3020 1.1064 1.1064 0.9118 0.9310 0.9310 0.9227 0.9227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7636.70372887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59902568 PAW double counting = 8697.67112394 -8709.68012913 entropy T*S EENTRO = 0.01159686 eigenvalues EBANDS = -1201.82400858 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.98003445 eV energy without entropy = -61.99163130 energy(sigma->0) = -61.98390006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3161306E-04 (-0.2442460E-06) number of electron 76.0000115 magnetization augmentation part 11.1698783 magnetization Broyden mixing: rms(total) = 0.18400E-03 rms(broyden)= 0.18376E-03 rms(prec ) = 0.23660E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0041 8.0092 4.3762 2.8336 2.4202 2.0826 1.5633 1.0781 1.0781 1.0604 1.0172 0.9005 0.9174 0.9174 0.9035 0.9035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7636.70062520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59889416 PAW double counting = 8697.55496209 -8709.56377264 entropy T*S EENTRO = 0.01159686 eigenvalues EBANDS = -1201.82720697 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.98006606 eV energy without entropy = -61.99166291 energy(sigma->0) = -61.98393168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.7916511E-05 (-0.4710614E-07) number of electron 76.0000115 magnetization augmentation part 11.1698783 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2020.21358186 -Hartree energ DENC = -7636.70099279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59895508 PAW double counting = 8697.58110995 -8709.58992228 entropy T*S EENTRO = 0.01159686 eigenvalues EBANDS = -1201.82690644 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.98007397 eV energy without entropy = -61.99167083 energy(sigma->0) = -61.98393959 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.8355 2 -95.4457 3 -77.9124 4 -86.6314 5 -86.6137 6 -86.5671 7 -84.7844 8 -84.2883 9 -87.7524 10 -84.9624 11 -87.0672 12 -84.7216 E-fermi : -7.2632 XC(G=0): -2.1496 alpha+bet : -1.1474 k-point 1 : 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-83.99554 3306.81706 -1202.61282 141.65943 -16.51978 -244.35022 Hartree 1763.10921 5019.14628 854.44048 60.12538 -3.41613 -182.38889 E(xc) -407.90182 -407.97953 -408.43273 0.31263 -0.11001 -0.28597 Local -2754.13602 -9424.76993 -745.04525 -180.72734 32.82213 418.46402 n-local -303.91523 -309.84988 -305.19032 1.49654 4.49706 -0.19564 augment 149.59651 152.71531 151.33089 -2.30852 -1.91799 1.00180 Kinetic 1604.00147 1631.82355 1624.43114 -17.47556 -17.89093 7.66915 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.1628009 -12.0185112 -10.9999795 3.0825491 -2.5356695 -0.0857467 in kB -21.0891412 -19.2557861 -17.6239178 4.9387903 -4.0625922 -0.1373815 external PRESSURE = -19.3229484 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice 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----------------------------------------------------------------------------------------------- -.384E+01 0.240E+01 0.135E+02 0.000E+00 0.142E-12 -.568E-13 0.383E+01 -.241E+01 -.135E+02 0.142E-03 0.565E-03 -.105E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.06930 7.63956 5.31798 -0.095152 -0.464551 -0.136135 3.50223 3.39219 5.22096 -0.455926 -0.542017 0.775770 4.17817 6.07974 5.33972 0.351284 -0.186677 -0.446365 3.14339 8.42519 3.95480 0.064195 -0.106271 -0.036967 3.81849 8.40747 6.47815 -0.078811 -0.114854 -0.068439 1.57020 7.34396 5.71562 0.350816 -0.117637 -0.108167 2.47304 4.51242 5.87413 0.639926 -0.461420 -0.052093 3.35529 2.31292 6.40033 -0.256362 -0.267068 0.171739 5.37452 6.62295 4.92108 0.356024 0.316032 -0.034712 2.61634 2.83102 4.01260 0.606325 -0.039311 -0.220306 4.02026 4.98032 4.13884 -0.629463 1.665473 0.262681 5.12282 3.17977 5.09848 -0.852857 0.318302 -0.107005 ----------------------------------------------------------------------------------- total drift: -0.004865 -0.008160 0.010010 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -61.9800739747 eV energy without entropy= -61.9916708323 energy(sigma->0) = -61.98393959 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.629 0.918 0.474 2.022 2 0.592 0.882 0.492 1.966 3 1.094 1.754 0.032 2.879 4 1.478 3.742 0.006 5.226 5 1.478 3.739 0.006 5.224 6 1.478 3.738 0.006 5.223 7 1.474 3.744 0.005 5.223 8 1.472 3.758 0.006 5.236 9 1.496 3.645 0.014 5.154 10 1.474 3.750 0.006 5.229 11 1.496 3.633 0.005 5.134 12 1.475 3.737 0.005 5.218 -------------------------------------------------- tot 15.64 37.04 1.06 53.73 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 182.183 User time (sec): 181.355 System time (sec): 0.828 Elapsed time (sec): 182.333 Maximum memory used (kb): 908472. Average memory used (kb): N/A Minor page faults: 166655 Major page faults: 0 Voluntary context switches: 2622