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 00:27:27 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 0.300 0.751 0.545- 6 1.58 5 1.58 4 1.58 3 1.73 2 0.287 0.426 0.542- 8 1.59 10 1.60 7 1.60 3 1.73 3 0.352 0.586 0.530- 9 1.45 1 1.73 2 1.73 4 0.315 0.830 0.409- 1 1.58 5 0.385 0.830 0.652- 1 1.58 6 0.147 0.746 0.588- 1 1.58 7 0.144 0.450 0.608- 2 1.60 8 0.370 0.324 0.633- 2 1.59 9 0.488 0.596 0.480- 3 1.45 10 0.268 0.354 0.400- 2 1.60 11 0.528 0.344 0.387- 12 1.42 12 0.640 0.335 0.474- 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) 0.299501220 0.750540920 0.544879530 0.287379440 0.425522650 0.541558680 0.352158790 0.586047060 0.529934880 0.315039640 0.830421690 0.408875590 0.385329930 0.829723690 0.651978000 0.147350870 0.746323150 0.588157700 0.144146200 0.450378930 0.607938990 0.369585590 0.324044750 0.632952860 0.488099510 0.595870490 0.480093010 0.268260000 0.354068910 0.399988740 0.527720560 0.344347450 0.386712080 0.639831970 0.335462100 0.474200690 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) 0.29950122 0.75054092 0.54487953 0.28737944 0.42552265 0.54155868 0.35215879 0.58604706 0.52993488 0.31503964 0.83042169 0.40887559 0.38532993 0.82972369 0.65197800 0.14735087 0.74632315 0.58815770 0.14414620 0.45037893 0.60793899 0.36958559 0.32404475 0.63295286 0.48809951 0.59587049 0.48009301 0.26826000 0.35406891 0.39998874 0.52772056 0.34434745 0.38671208 0.63983197 0.33546210 0.47420069 position of ions in cartesian coordinates (Angst): 2.99501220 7.50540920 5.44879530 2.87379440 4.25522650 5.41558680 3.52158790 5.86047060 5.29934880 3.15039640 8.30421690 4.08875590 3.85329930 8.29723690 6.51978000 1.47350870 7.46323150 5.88157700 1.44146200 4.50378930 6.07938990 3.69585590 3.24044750 6.32952860 4.88099510 5.95870490 4.80093010 2.68260000 3.54068910 3.99988740 5.27720560 3.44347450 3.86712080 6.39831970 3.35462100 4.74200690 -------------------------------------------------------------------------------------------------------- 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 241674. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1626. 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 2293 Maximum index for augmentation-charges 4063 (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) : 0.8024718E+03 (-0.2576450E+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 = 1588.62634302 -Hartree energ DENC = -7093.33537921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29074483 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00584407 eigenvalues EBANDS = -440.91795015 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 802.47178308 eV energy without entropy = 802.47762715 energy(sigma->0) = 802.47373110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6948033E+03 (-0.6780764E+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 = 1588.62634302 -Hartree energ DENC = -7093.33537921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29074483 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00515664 eigenvalues EBANDS = -1135.73224894 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.66848500 eV energy without entropy = 107.66332836 energy(sigma->0) = 107.66676612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 822 total energy-change (2. order) :-0.1675049E+03 (-0.1670265E+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 = 1588.62634302 -Hartree energ DENC = -7093.33537921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29074483 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01133075 eigenvalues EBANDS = -1303.24332851 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.83642047 eV energy without entropy = -59.84775121 energy(sigma->0) = -59.84019738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.5113598E+01 (-0.5091073E+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 = 1588.62634302 -Hartree energ DENC = -7093.33537921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29074483 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01991625 eigenvalues EBANDS = -1308.36551234 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.95001879 eV energy without entropy = -64.96993504 energy(sigma->0) = -64.95665754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.5952805E-01 (-0.5935712E-01) number of electron 75.9999877 magnetization augmentation part 11.8840488 magnetization Broyden mixing: rms(total) = 0.20401E+01 rms(broyden)= 0.20308E+01 rms(prec ) = 0.23270E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1588.62634302 -Hartree energ DENC = -7093.33537921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29074483 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01990512 eigenvalues EBANDS = -1308.42502925 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.00954684 eV energy without entropy = -65.02945195 energy(sigma->0) = -65.01618188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.5077232E+01 (-0.1769836E+01) number of electron 75.9999880 magnetization augmentation part 11.1926284 magnetization Broyden mixing: rms(total) = 0.10811E+01 rms(broyden)= 0.10804E+01 rms(prec ) = 0.11425E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 1.3448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1588.62634302 -Hartree energ DENC = -7180.63192053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.18256837 PAW double counting = 6492.94249490 -6507.05389369 entropy T*S EENTRO = 0.01159617 eigenvalues EBANDS = -1219.74200676 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.93231472 eV energy without entropy = -59.94391089 energy(sigma->0) = -59.93618011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 942 total energy-change (2. order) : 0.2721464E+00 (-0.1037291E+00) number of electron 75.9999879 magnetization augmentation part 11.1461625 magnetization Broyden mixing: rms(total) = 0.41751E+00 rms(broyden)= 0.41745E+00 rms(prec ) = 0.45153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 1.0789 1.7575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1588.62634302 -Hartree energ DENC = -7194.55207556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.20380041 PAW double counting = 7947.39415356 -7960.44928180 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1207.62720815 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66016837 eV energy without entropy = -59.67176473 energy(sigma->0) = -59.66403382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1073520E-01 (-0.1568146E-01) number of electron 75.9999880 magnetization augmentation part 11.1492432 magnetization Broyden mixing: rms(total) = 0.12710E+00 rms(broyden)= 0.12708E+00 rms(prec ) = 0.14310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5301 2.3322 1.1291 1.1291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1588.62634302 -Hartree energ DENC = -7201.10301125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66322157 PAW double counting = 8744.84336076 -8757.23836678 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1202.18508063 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64943316 eV energy without entropy = -59.66102952 energy(sigma->0) = -59.65329861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.7949602E-02 (-0.2249519E-02) number of electron 75.9999880 magnetization augmentation part 11.1483231 magnetization Broyden mixing: rms(total) = 0.35386E-01 rms(broyden)= 0.35319E-01 rms(prec ) = 0.41921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4335 2.4044 1.4526 1.0187 0.8582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1588.62634302 -Hartree energ DENC = -7205.40686907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93438951 PAW double counting = 9017.72821656 -9029.87235573 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1198.41120721 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65738276 eV energy without entropy = -59.66897913 energy(sigma->0) = -59.66124822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1699363E-02 (-0.4693830E-03) number of electron 75.9999880 magnetization augmentation part 11.1464671 magnetization Broyden mixing: rms(total) = 0.19359E-01 rms(broyden)= 0.19356E-01 rms(prec ) = 0.24043E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 2.4173 1.7899 1.0090 1.0090 0.9904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1588.62634302 -Hartree energ DENC = -7206.44838523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97831721 PAW double counting = 9005.30013091 -9017.42426411 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1197.43532409 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65908213 eV energy without entropy = -59.67067850 energy(sigma->0) = -59.66294758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.1646604E-02 (-0.1542077E-03) number of electron 75.9999880 magnetization augmentation part 11.1469637 magnetization Broyden mixing: rms(total) = 0.70478E-02 rms(broyden)= 0.70359E-02 rms(prec ) = 0.11310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 2.3407 2.2901 1.1647 1.0144 1.0155 1.0155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1588.62634302 -Hartree energ DENC = -7207.04742670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99027392 PAW double counting = 8978.06564144 -8990.18170140 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.85795917 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66072873 eV energy without entropy = -59.67232510 energy(sigma->0) = -59.66459419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1357499E-02 (-0.3012995E-04) number of electron 75.9999880 magnetization augmentation part 11.1467045 magnetization Broyden mixing: rms(total) = 0.27126E-02 rms(broyden)= 0.27089E-02 rms(prec ) = 0.63378E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 2.8797 2.4548 1.5184 1.1114 0.9914 0.9756 0.9756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1588.62634302 -Hartree energ DENC = -7207.57215725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00319433 PAW double counting = 8965.06912476 -8977.18578964 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.34690159 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66208623 eV energy without entropy = -59.67368260 energy(sigma->0) = -59.66595169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1276208E-02 (-0.1353811E-04) number of electron 75.9999880 magnetization augmentation part 11.1465062 magnetization Broyden mixing: rms(total) = 0.22478E-02 rms(broyden)= 0.22471E-02 rms(prec ) = 0.41094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5155 2.7591 2.3513 1.8976 1.1035 1.0321 1.0321 0.9744 0.9744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1588.62634302 -Hartree energ DENC = -7208.03004577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01133847 PAW double counting = 8958.56746927 -8970.68379290 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.89877470 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66336244 eV energy without entropy = -59.67495881 energy(sigma->0) = -59.66722790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.7104771E-03 (-0.5928839E-05) number of electron 75.9999880 magnetization augmentation part 11.1463689 magnetization Broyden mixing: rms(total) = 0.93711E-03 rms(broyden)= 0.93633E-03 rms(prec ) = 0.25143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5651 3.0609 2.3825 2.3034 1.3484 0.9660 0.9660 1.0723 1.0723 0.9137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1588.62634302 -Hartree energ DENC = -7208.23941742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01347126 PAW double counting = 8963.84713505 -8975.96234059 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.69336440 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66407292 eV energy without entropy = -59.67566929 energy(sigma->0) = -59.66793837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.5304344E-03 (-0.5445918E-05) number of electron 75.9999880 magnetization augmentation part 11.1464647 magnetization Broyden mixing: rms(total) = 0.65753E-03 rms(broyden)= 0.65654E-03 rms(prec ) = 0.13464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6673 4.0660 2.6224 2.2619 1.7541 0.9614 0.9614 1.0833 1.0833 1.0240 0.8552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1588.62634302 -Hartree energ DENC = -7208.47305844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01439265 PAW double counting = 8964.38461214 -8976.49871574 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.46227714 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66460335 eV energy without entropy = -59.67619972 energy(sigma->0) = -59.66846881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1372645E-03 (-0.1267171E-05) number of electron 75.9999880 magnetization augmentation part 11.1464718 magnetization Broyden mixing: rms(total) = 0.38929E-03 rms(broyden)= 0.38883E-03 rms(prec ) = 0.82996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7339 4.8893 2.8670 2.4163 1.8462 0.9613 0.9613 1.1379 1.1379 1.1428 0.9548 0.7574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1588.62634302 -Hartree energ DENC = -7208.56041824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01453992 PAW double counting = 8964.26785185 -8976.38213604 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.37502129 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66474062 eV energy without entropy = -59.67633699 energy(sigma->0) = -59.66860607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.1103930E-03 (-0.7708146E-06) number of electron 75.9999880 magnetization augmentation part 11.1464257 magnetization Broyden mixing: rms(total) = 0.31662E-03 rms(broyden)= 0.31642E-03 rms(prec ) = 0.53064E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7950 5.6837 2.8134 2.4452 2.0295 1.5472 1.2898 0.9589 0.9589 1.0280 1.0280 0.9360 0.8218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1588.62634302 -Hartree energ DENC = -7208.59859744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01472699 PAW double counting = 8964.90893454 -8977.02357467 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.33678360 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66485101 eV energy without entropy = -59.67644738 energy(sigma->0) = -59.66871647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.7172903E-04 (-0.4017141E-06) number of electron 75.9999880 magnetization augmentation part 11.1464189 magnetization Broyden mixing: rms(total) = 0.11369E-03 rms(broyden)= 0.11363E-03 rms(prec ) = 0.25486E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9384 6.8325 3.3749 2.7147 2.4507 1.7146 0.9601 0.9601 1.1731 1.1731 1.0615 0.9972 0.9972 0.7894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1588.62634302 -Hartree energ DENC = -7208.61362588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01475721 PAW double counting = 8964.20329065 -8976.31815259 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.32163531 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66492274 eV energy without entropy = -59.67651911 energy(sigma->0) = -59.66878819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 559 total energy-change (2. order) :-0.3693586E-04 (-0.2374264E-06) number of electron 75.9999880 magnetization augmentation part 11.1464298 magnetization Broyden mixing: rms(total) = 0.11357E-03 rms(broyden)= 0.11355E-03 rms(prec ) = 0.15393E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9482 7.1059 3.5663 2.5769 2.1998 2.1998 1.3668 1.3668 0.9613 0.9613 1.1181 1.1181 1.0082 0.9264 0.7988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1588.62634302 -Hartree energ DENC = -7208.61703315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01455349 PAW double counting = 8963.89636377 -8976.01119832 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.31808864 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66495967 eV energy without entropy = -59.67655605 energy(sigma->0) = -59.66882513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 460 total energy-change (2. order) :-0.1338131E-04 (-0.7975906E-07) number of electron 75.9999880 magnetization augmentation part 11.1464270 magnetization Broyden mixing: rms(total) = 0.47177E-04 rms(broyden)= 0.47123E-04 rms(prec ) = 0.73358E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0011 7.7197 4.1199 2.6774 2.3940 2.3940 1.5869 0.9598 0.9598 1.1717 1.1717 1.0952 1.0952 0.9333 0.9333 0.8040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1588.62634302 -Hartree energ DENC = -7208.61816518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01454295 PAW double counting = 8964.23495712 -8976.34963529 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.31711583 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66497305 eV energy without entropy = -59.67656943 energy(sigma->0) = -59.66883851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 492 total energy-change (2. order) :-0.4714454E-05 (-0.3979809E-07) number of electron 75.9999880 magnetization augmentation part 11.1464270 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1588.62634302 -Hartree energ DENC = -7208.61877024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01452979 PAW double counting = 8964.16570849 -8976.28036840 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1195.31652059 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.66497777 eV energy without entropy = -59.67657414 energy(sigma->0) = -59.66884323 -------------------------------------------------------------------------------------------------------- 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 -95.7080 2 -95.8461 3 -75.2277 4 -85.6516 5 -85.6434 6 -85.8110 7 -85.7413 8 -85.7188 9 -86.2107 10 -85.7009 11 -87.3575 12 -87.2375 E-fermi : -6.5135 XC(G=0): -2.2125 alpha+bet : -1.1474 k-point 1 : 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1891.44730 -1292.55232 -305.46182 165.55591 -346.42345 Hartree 2680.72387 3777.25875 750.63651 -255.57764 149.37334 -323.52071 E(xc) -407.31915 -408.20193 -408.06368 -0.03329 0.00312 -0.07425 Local -4713.29872 -6799.26473 -556.74563 558.74005 -317.87801 685.22636 n-local -300.69761 -308.60562 -309.83199 0.06412 -0.57929 2.74420 augment 143.57696 157.68292 150.82923 0.39399 0.61900 -4.29322 Kinetic 1576.61877 1656.36404 1633.93265 1.50757 3.21985 -13.32144 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5907428 -13.2406243 -11.7166149 -0.3670203 0.3139148 0.3374794 in kB -16.9682481 -21.2138281 -18.7720947 -0.5880316 0.5029471 0.5407019 external PRESSURE = -18.9847236 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors 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----------------------------------------------------------------------------------------------- -.118E+02 0.350E+01 0.158E+01 0.114E-12 0.711E-13 0.568E-13 0.118E+02 -.348E+01 -.158E+01 0.520E-03 0.436E-03 -.396E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 2.99501 7.50541 5.44880 0.013317 -0.042930 0.013668 2.87379 4.25523 5.41559 -0.315100 -0.159495 0.055562 3.52159 5.86047 5.29935 0.057080 0.089158 -0.001109 3.15040 8.30422 4.08876 -0.013055 -0.115092 -0.057312 3.85330 8.29724 6.51978 -0.002398 -0.080565 0.068189 1.47351 7.46323 5.88158 -0.043593 -0.002161 0.034674 1.44146 4.50379 6.07939 0.325691 -0.056195 -0.192234 3.69586 3.24045 6.32953 -0.064945 0.425974 -0.199198 4.88100 5.95870 4.80093 -0.138951 -0.140495 0.084995 2.68260 3.54069 3.99989 -0.034605 0.226602 0.262488 5.27721 3.44347 3.86712 0.150363 -0.145718 -0.038637 6.39832 3.35462 4.74201 0.066195 0.000918 -0.031085 ----------------------------------------------------------------------------------- total drift: 0.026182 0.020720 0.002280 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6649777687 eV energy without entropy= -59.6765741421 energy(sigma->0) = -59.66884323 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.954 0.509 2.088 2 0.620 0.935 0.487 2.042 3 0.977 2.088 0.019 3.084 4 1.475 3.749 0.006 5.230 5 1.475 3.749 0.006 5.230 6 1.475 3.749 0.006 5.230 7 1.475 3.743 0.006 5.224 8 1.475 3.743 0.006 5.225 9 1.492 3.637 0.010 5.139 10 1.475 3.744 0.006 5.225 11 1.510 3.541 0.010 5.061 12 1.510 3.536 0.010 5.057 -------------------------------------------------- tot 15.58 37.17 1.08 53.84 total amount of memory used by VASP MPI-rank0 241674. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1626. 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): 178.929 User time (sec): 177.341 System time (sec): 1.588 Elapsed time (sec): 179.277 Maximum memory used (kb): 914744. Average memory used (kb): N/A Minor page faults: 165259 Major page faults: 0 Voluntary context switches: 5179