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 2024.09.19 22:52:35 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 0.296 0.755 0.546- 5 1.58 6 1.58 4 1.59 3 1.72 2 0.279 0.431 0.543- 8 1.58 7 1.59 10 1.59 3 1.72 3 0.344 0.590 0.529- 9 1.45 2 1.72 1 1.72 4 0.312 0.834 0.410- 1 1.59 5 0.384 0.830 0.655- 1 1.58 6 0.144 0.752 0.592- 1 1.58 7 0.135 0.449 0.607- 2 1.59 8 0.370 0.340 0.637- 2 1.58 9 0.480 0.585 0.481- 3 1.45 10 0.268 0.358 0.403- 2 1.59 11 0.548 0.310 0.385- 12 1.42 12 0.665 0.340 0.460- 11 1.42 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) 0.296038660 0.754724140 0.546351670 0.279294120 0.430817720 0.543496220 0.343684040 0.590005480 0.528853320 0.311737630 0.833714940 0.409825050 0.384089680 0.829724940 0.654707830 0.144191150 0.751576070 0.591664370 0.135034060 0.449094140 0.606611680 0.370035750 0.340446260 0.636686300 0.479964220 0.584546390 0.480845160 0.267656250 0.358120480 0.402953460 0.547768570 0.309708320 0.385181460 0.664909590 0.340272900 0.460094220 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) 0.29603866 0.75472414 0.54635167 0.27929412 0.43081772 0.54349622 0.34368404 0.59000548 0.52885332 0.31173763 0.83371494 0.40982505 0.38408968 0.82972494 0.65470783 0.14419115 0.75157607 0.59166437 0.13503406 0.44909414 0.60661168 0.37003575 0.34044626 0.63668630 0.47996422 0.58454639 0.48084516 0.26765625 0.35812048 0.40295346 0.54776857 0.30970832 0.38518146 0.66490959 0.34027290 0.46009422 position of ions in cartesian coordinates (Angst): 2.96038660 7.54724140 5.46351670 2.79294120 4.30817720 5.43496220 3.43684040 5.90005480 5.28853320 3.11737630 8.33714940 4.09825050 3.84089680 8.29724940 6.54707830 1.44191150 7.51576070 5.91664370 1.35034060 4.49094140 6.06611680 3.70035750 3.40446260 6.36686300 4.79964220 5.84546390 4.80845160 2.67656250 3.58120480 4.02953460 5.47768570 3.09708320 3.85181460 6.64909590 3.40272900 4.60094220 -------------------------------------------------------------------------------------------------------- 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 241670. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1622. 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 2287 Maximum index for augmentation-charges 4064 (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 : 896 total energy-change (2. order) : 0.8023709E+03 (-0.2578314E+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 = 1463.39391527 -Hartree energ DENC = -6965.83975884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32864847 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01198085 eigenvalues EBANDS = -443.31380323 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 802.37088948 eV energy without entropy = 802.38287033 energy(sigma->0) = 802.37488309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6946040E+03 (-0.6784424E+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 = 1463.39391527 -Hartree energ DENC = -6965.83975884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32864847 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00190090 eigenvalues EBANDS = -1137.93166951 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.76690495 eV energy without entropy = 107.76500405 energy(sigma->0) = 107.76627132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1678967E+03 (-0.1674141E+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 = 1463.39391527 -Hartree energ DENC = -6965.83975884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32864847 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00442143 eigenvalues EBANDS = -1305.83084374 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.12974876 eV energy without entropy = -60.13417019 energy(sigma->0) = -60.13122257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4931419E+01 (-0.4919837E+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 = 1463.39391527 -Hartree energ DENC = -6965.83975884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32864847 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.03356281 eigenvalues EBANDS = -1310.79140444 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.06116807 eV energy without entropy = -65.09473088 energy(sigma->0) = -65.07235567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.5780480E-01 (-0.5770224E-01) number of electron 76.0000112 magnetization augmentation part 11.8950771 magnetization Broyden mixing: rms(total) = 0.20598E+01 rms(broyden)= 0.20505E+01 rms(prec ) = 0.23412E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1463.39391527 -Hartree energ DENC = -6965.83975884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32864847 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.03366542 eigenvalues EBANDS = -1310.84931184 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.11897287 eV energy without entropy = -65.15263829 energy(sigma->0) = -65.13019467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.5040825E+01 (-0.1751621E+01) number of electron 76.0000115 magnetization augmentation part 11.1983875 magnetization Broyden mixing: rms(total) = 0.11031E+01 rms(broyden)= 0.11024E+01 rms(prec ) = 0.11662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 1.3569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1463.39391527 -Hartree energ DENC = -7054.31391679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.27904733 PAW double counting = 6526.23903814 -6540.39293919 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1221.02739275 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.07814773 eV energy without entropy = -60.08974420 energy(sigma->0) = -60.08201322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) : 0.3133625E+00 (-0.1047336E+00) number of electron 76.0000114 magnetization augmentation part 11.1555389 magnetization Broyden mixing: rms(total) = 0.41663E+00 rms(broyden)= 0.41656E+00 rms(prec ) = 0.45054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 1.0611 1.7635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1463.39391527 -Hartree energ DENC = -7068.53433905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.30058321 PAW double counting = 8052.40305473 -8065.49535360 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1208.57674590 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.76478521 eV energy without entropy = -59.77638154 energy(sigma->0) = -59.76865066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.7811740E-02 (-0.1830301E-01) number of electron 76.0000113 magnetization augmentation part 11.1533692 magnetization Broyden mixing: rms(total) = 0.13588E+00 rms(broyden)= 0.13585E+00 rms(prec ) = 0.15226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5336 2.3237 1.1386 1.1386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1463.39391527 -Hartree energ DENC = -7075.73334388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.78342721 PAW double counting = 8876.89528295 -8889.35717094 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -1202.48318420 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.75697347 eV energy without entropy = -59.76856980 energy(sigma->0) = -59.76083891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.7121076E-02 (-0.3101636E-02) number of electron 76.0000114 magnetization augmentation part 11.1572979 magnetization Broyden mixing: rms(total) = 0.37996E-01 rms(broyden)= 0.37904E-01 rms(prec ) = 0.45434E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 2.4119 1.4498 1.0266 0.7975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1463.39391527 -Hartree energ DENC = -7079.91000549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03337745 PAW double counting = 9155.38428234 -9167.58085420 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1198.82891004 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.76409455 eV energy without entropy = -59.77569088 energy(sigma->0) = -59.76795999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1378999E-02 (-0.5704270E-03) number of electron 76.0000114 magnetization augmentation part 11.1543704 magnetization Broyden mixing: rms(total) = 0.21906E-01 rms(broyden)= 0.21903E-01 rms(prec ) = 0.26950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 2.4166 1.7069 0.9970 0.9775 0.9775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1463.39391527 -Hartree energ DENC = -7081.17161230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08934266 PAW double counting = 9150.79547664 -9162.97570376 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1197.64099217 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.76547355 eV energy without entropy = -59.77706989 energy(sigma->0) = -59.76933899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.1436328E-02 (-0.2397769E-03) number of electron 76.0000114 magnetization augmentation part 11.1534776 magnetization Broyden mixing: rms(total) = 0.87203E-02 rms(broyden)= 0.87003E-02 rms(prec ) = 0.12752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4993 2.3843 2.3843 1.2506 1.0122 0.9821 0.9821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1463.39391527 -Hartree energ DENC = -7081.91237151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10722493 PAW double counting = 9121.95084463 -9134.12510673 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1196.92551659 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.76690988 eV energy without entropy = -59.77850621 energy(sigma->0) = -59.77077532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1473326E-02 (-0.5128001E-04) number of electron 76.0000114 magnetization augmentation part 11.1536662 magnetization Broyden mixing: rms(total) = 0.28488E-02 rms(broyden)= 0.28437E-02 rms(prec ) = 0.62848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4962 2.5397 2.5397 1.3342 1.1538 0.9760 0.9648 0.9648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1463.39391527 -Hartree energ DENC = -7082.56158173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12029822 PAW double counting = 9102.64053611 -9114.81098058 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1196.29467062 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.76838320 eV energy without entropy = -59.77997954 energy(sigma->0) = -59.77224865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.7473865E-03 (-0.8163972E-05) number of electron 76.0000114 magnetization augmentation part 11.1533658 magnetization Broyden mixing: rms(total) = 0.20394E-02 rms(broyden)= 0.20381E-02 rms(prec ) = 0.45104E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4988 2.7272 2.3111 1.8268 1.2106 1.0047 1.0047 0.9528 0.9528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1463.39391527 -Hartree energ DENC = -7082.92322516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12813266 PAW double counting = 9100.65969032 -9112.82959655 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1195.94214725 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.76913059 eV energy without entropy = -59.78072693 energy(sigma->0) = -59.77299603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.7587213E-03 (-0.5549839E-05) number of electron 76.0000114 magnetization augmentation part 11.1532840 magnetization Broyden mixing: rms(total) = 0.11333E-02 rms(broyden)= 0.11325E-02 rms(prec ) = 0.28677E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 2.9069 2.4316 2.0177 0.9429 0.9429 1.2048 1.1024 1.1024 0.9019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1463.39391527 -Hartree energ DENC = -7083.24109131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13225652 PAW double counting = 9102.80990312 -9114.97916689 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1195.62980614 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.76988931 eV energy without entropy = -59.78148565 energy(sigma->0) = -59.77375476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.5771333E-03 (-0.5607060E-05) number of electron 76.0000114 magnetization augmentation part 11.1533813 magnetization Broyden mixing: rms(total) = 0.85991E-03 rms(broyden)= 0.85882E-03 rms(prec ) = 0.16910E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6212 3.7627 2.6266 2.2667 1.6122 0.9380 0.9380 1.1285 1.0861 0.9910 0.8622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1463.39391527 -Hartree energ DENC = -7083.51752967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13384209 PAW double counting = 9102.82356981 -9114.99223857 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1195.35612550 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.77046644 eV energy without entropy = -59.78206278 energy(sigma->0) = -59.77433189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 726 total energy-change (2. order) :-0.2202178E-03 (-0.2288969E-05) number of electron 76.0000114 magnetization augmentation part 11.1533797 magnetization Broyden mixing: rms(total) = 0.49503E-03 rms(broyden)= 0.49435E-03 rms(prec ) = 0.93787E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7196 4.8437 2.8247 2.4404 1.7414 0.9357 0.9357 1.1596 1.1596 1.1247 0.9647 0.7856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1463.39391527 -Hartree energ DENC = -7083.66979545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13457449 PAW double counting = 9104.08806417 -9116.25667726 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1195.20486801 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.77068666 eV energy without entropy = -59.78228300 energy(sigma->0) = -59.77455211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.1206094E-03 (-0.7409130E-06) number of electron 76.0000114 magnetization augmentation part 11.1533178 magnetization Broyden mixing: rms(total) = 0.35622E-03 rms(broyden)= 0.35597E-03 rms(prec ) = 0.57374E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7829 5.5795 2.7019 2.3396 2.3396 1.3183 1.3183 0.9362 0.9362 1.0801 1.0801 0.9798 0.7854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1463.39391527 -Hartree energ DENC = -7083.71985266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13497969 PAW double counting = 9104.92702248 -9117.09594395 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1195.15502822 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.77080727 eV energy without entropy = -59.78240361 energy(sigma->0) = -59.77467272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.7726206E-04 (-0.4038972E-06) number of electron 76.0000114 magnetization augmentation part 11.1533048 magnetization Broyden mixing: rms(total) = 0.18763E-03 rms(broyden)= 0.18757E-03 rms(prec ) = 0.31554E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8635 6.4054 3.0180 2.4388 2.4388 1.6680 0.9391 0.9391 1.2038 1.2038 1.1650 1.0254 0.9889 0.7906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1463.39391527 -Hartree energ DENC = -7083.73544123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13489656 PAW double counting = 9103.93682543 -9116.10586431 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1195.13931638 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.77088453 eV energy without entropy = -59.78248087 energy(sigma->0) = -59.77474998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) :-0.3618077E-04 (-0.2153002E-06) number of electron 76.0000114 magnetization augmentation part 11.1533270 magnetization Broyden mixing: rms(total) = 0.83676E-04 rms(broyden)= 0.83578E-04 rms(prec ) = 0.14161E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9300 7.1420 3.6067 2.6185 2.4336 1.9535 0.9395 0.9395 1.2234 1.2234 1.1052 1.1052 0.9978 0.9246 0.8078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1463.39391527 -Hartree energ DENC = -7083.73469020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13456405 PAW double counting = 9103.94555147 -9116.11440735 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1195.13995409 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.77092071 eV energy without entropy = -59.78251705 energy(sigma->0) = -59.77478616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) :-0.1215373E-04 (-0.7120751E-07) number of electron 76.0000114 magnetization augmentation part 11.1533234 magnetization Broyden mixing: rms(total) = 0.59517E-04 rms(broyden)= 0.59472E-04 rms(prec ) = 0.90721E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9603 7.4987 3.9170 2.7471 2.4448 1.6945 1.4527 1.4527 0.9384 0.9384 1.2202 1.2202 1.1339 0.9714 0.9714 0.8034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1463.39391527 -Hartree energ DENC = -7083.73623007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13457511 PAW double counting = 9103.96560436 -9116.13446366 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1195.13843400 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.77093287 eV energy without entropy = -59.78252921 energy(sigma->0) = -59.77479831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 491 total energy-change (2. order) :-0.5884340E-05 (-0.3965972E-07) number of electron 76.0000114 magnetization augmentation part 11.1533234 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1463.39391527 -Hartree energ DENC = -7083.73764898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13462227 PAW double counting = 9103.95715919 -9116.12602046 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1195.13706617 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.77093875 eV energy without entropy = -59.78253509 energy(sigma->0) = -59.77480420 -------------------------------------------------------------------------------------------------------- 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 -95.7160 2 -95.7292 3 -75.1462 4 -85.6996 5 -85.6910 6 -85.8544 7 -85.8540 8 -85.7099 9 -86.2014 10 -85.7168 11 -87.1566 12 -87.1115 E-fermi : -6.4546 XC(G=0): -2.2312 alpha+bet : -1.1474 k-point 1 : 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1065.94936 1772.31485 -1374.87526 -208.78813 251.13209 -327.16661 Hartree 2736.39438 3665.34181 682.00020 -203.15353 199.72563 -307.80811 E(xc) -407.48730 -408.38853 -408.27174 0.03256 0.07210 -0.06688 Local -4839.72457 -6567.32371 -412.40226 421.51720 -442.25009 647.71714 n-local -299.39502 -308.36306 -310.60598 1.97818 1.50444 2.26952 augment 142.61949 157.44462 152.08229 -1.94821 -1.53081 -3.77482 Kinetic 1571.26583 1657.23413 1640.60023 -9.53592 -8.47001 -10.94974 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.2991974 -11.6612410 -11.3938851 0.1021425 0.1833631 0.2205001 in kB -16.5011406 -18.6833759 -18.2550243 0.1636503 0.2937802 0.3532802 external PRESSURE = -17.8131803 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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----------------------------------------------------------------------------------- total drift: 0.007232 -0.019224 -0.003297 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.7709387507 eV energy without entropy= -59.7825350910 energy(sigma->0) = -59.77480420 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.625 0.957 0.511 2.093 2 0.625 0.957 0.510 2.092 3 0.977 2.101 0.020 3.098 4 1.475 3.748 0.006 5.229 5 1.475 3.748 0.006 5.229 6 1.475 3.748 0.006 5.229 7 1.475 3.748 0.006 5.229 8 1.475 3.749 0.006 5.230 9 1.492 3.638 0.010 5.140 10 1.475 3.749 0.006 5.230 11 1.509 3.539 0.010 5.059 12 1.509 3.538 0.010 5.058 -------------------------------------------------- tot 15.59 37.22 1.11 53.92 total amount of memory used by VASP MPI-rank0 241670. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1622. 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): 31.468 User time (sec): 29.978 System time (sec): 1.490 Elapsed time (sec): 31.607 Maximum memory used (kb): 908784. Average memory used (kb): N/A Minor page faults: 173597 Major page faults: 0 Voluntary context switches: 914