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 00:34:31 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 0.303 0.747 0.543- 6 1.58 5 1.59 4 1.59 3 1.75 2 0.296 0.420 0.537- 10 1.60 7 1.60 8 1.62 3 1.75 3 0.360 0.582 0.530- 9 1.46 1 1.75 2 1.75 4 0.319 0.828 0.407- 1 1.59 5 0.387 0.830 0.650- 1 1.59 6 0.151 0.741 0.584- 1 1.58 7 0.157 0.453 0.610- 2 1.60 8 0.369 0.307 0.627- 2 1.62 9 0.496 0.609 0.482- 3 1.46 10 0.264 0.349 0.397- 2 1.60 11 0.510 0.375 0.395- 12 1.43 12 0.612 0.332 0.485- 11 1.43 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) 0.303357210 0.747023050 0.542978840 0.296199830 0.419893160 0.537132320 0.360215570 0.582441080 0.529561480 0.318589300 0.828002230 0.407402610 0.386524380 0.829838770 0.649686420 0.150762290 0.740566750 0.584292170 0.157485280 0.452814310 0.609773480 0.369464000 0.307299670 0.626904300 0.495563250 0.609239870 0.481758860 0.264019080 0.348721970 0.397491980 0.510261300 0.374703950 0.394863910 0.611962230 0.332206980 0.485424370 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) 0.30335721 0.74702305 0.54297884 0.29619983 0.41989316 0.53713232 0.36021557 0.58244108 0.52956148 0.31858930 0.82800223 0.40740261 0.38652438 0.82983877 0.64968642 0.15076229 0.74056675 0.58429217 0.15748528 0.45281431 0.60977348 0.36946400 0.30729967 0.62690430 0.49556325 0.60923987 0.48175886 0.26401908 0.34872197 0.39749198 0.51026130 0.37470395 0.39486391 0.61196223 0.33220698 0.48542437 position of ions in cartesian coordinates (Angst): 3.03357210 7.47023050 5.42978840 2.96199830 4.19893160 5.37132320 3.60215570 5.82441080 5.29561480 3.18589300 8.28002230 4.07402610 3.86524380 8.29838770 6.49686420 1.50762290 7.40566750 5.84292170 1.57485280 4.52814310 6.09773480 3.69464000 3.07299670 6.26904300 4.95563250 6.09239870 4.81758860 2.64019080 3.48721970 3.97491980 5.10261300 3.74703950 3.94863910 6.11962230 3.32206980 4.85424370 -------------------------------------------------------------------------------------------------------- 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 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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 2281 Maximum index for augmentation-charges 4068 (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) : 0.8040989E+03 (-0.2574623E+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 = 1743.44812559 -Hartree energ DENC = -7249.75031384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34092373 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00280679 eigenvalues EBANDS = -437.75090965 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 804.09888770 eV energy without entropy = 804.10169448 energy(sigma->0) = 804.09982329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6958877E+03 (-0.6789502E+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 = 1743.44812559 -Hartree energ DENC = -7249.75031384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34092373 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01077817 eigenvalues EBANDS = -1133.65216138 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.21122092 eV energy without entropy = 108.20044275 energy(sigma->0) = 108.20762820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1678395E+03 (-0.1673928E+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 = 1743.44812559 -Hartree energ DENC = -7249.75031384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34092373 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144953 eigenvalues EBANDS = -1301.48237562 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.62832196 eV energy without entropy = -59.62977149 energy(sigma->0) = -59.62880514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.5101783E+01 (-0.5088195E+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 = 1743.44812559 -Hartree energ DENC = -7249.75031384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34092373 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01316134 eigenvalues EBANDS = -1306.59587009 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.73010461 eV energy without entropy = -64.74326596 energy(sigma->0) = -64.73449173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.5613238E-01 (-0.5602864E-01) number of electron 76.0000141 magnetization augmentation part 11.8745836 magnetization Broyden mixing: rms(total) = 0.20211E+01 rms(broyden)= 0.20128E+01 rms(prec ) = 0.23152E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1743.44812559 -Hartree energ DENC = -7249.75031384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34092373 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01316873 eigenvalues EBANDS = -1306.65200986 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.78623700 eV energy without entropy = -64.79940573 energy(sigma->0) = -64.79062657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.5145852E+01 (-0.1771258E+01) number of electron 76.0000121 magnetization augmentation part 11.1818639 magnetization Broyden mixing: rms(total) = 0.10478E+01 rms(broyden)= 0.10471E+01 rms(prec ) = 0.11112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 1.3386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1743.44812559 -Hartree energ DENC = -7335.49543813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.17431330 PAW double counting = 6460.18544430 -6474.26069314 entropy T*S EENTRO = 0.01159651 eigenvalues EBANDS = -1219.43623741 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64038519 eV energy without entropy = -59.65198170 energy(sigma->0) = -59.64425070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) : 0.2548139E+00 (-0.1337531E+00) number of electron 76.0000119 magnetization augmentation part 11.1371762 magnetization Broyden mixing: rms(total) = 0.42391E+00 rms(broyden)= 0.42384E+00 rms(prec ) = 0.45891E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4418 1.1053 1.7782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1743.44812559 -Hartree energ DENC = -7348.95717673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.18280603 PAW double counting = 7823.76439114 -7836.74930611 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1207.81851134 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.38557132 eV energy without entropy = -59.39716764 energy(sigma->0) = -59.38943676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2113300E-01 (-0.1846066E-01) number of electron 76.0000121 magnetization augmentation part 11.1455671 magnetization Broyden mixing: rms(total) = 0.11953E+00 rms(broyden)= 0.11951E+00 rms(prec ) = 0.13680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4987 2.2840 1.1061 1.1061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1743.44812559 -Hartree energ DENC = -7354.89435178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61744198 PAW double counting = 8612.76737062 -8625.07783285 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1202.96929193 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.36443832 eV energy without entropy = -59.37603460 energy(sigma->0) = -59.36830374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.5033958E-02 (-0.2315975E-02) number of electron 76.0000120 magnetization augmentation part 11.1409699 magnetization Broyden mixing: rms(total) = 0.36493E-01 rms(broyden)= 0.36435E-01 rms(prec ) = 0.44325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4489 2.3664 1.4911 0.9690 0.9690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1743.44812559 -Hartree energ DENC = -7358.99883873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88308758 PAW double counting = 8858.69709470 -8870.80306414 entropy T*S EENTRO = 0.01159630 eigenvalues EBANDS = -1199.33997736 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.36947227 eV energy without entropy = -59.38106857 energy(sigma->0) = -59.37333771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.2066912E-02 (-0.6547529E-03) number of electron 76.0000120 magnetization augmentation part 11.1391597 magnetization Broyden mixing: rms(total) = 0.17919E-01 rms(broyden)= 0.17913E-01 rms(prec ) = 0.24215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 2.3991 1.7990 0.9796 1.0274 1.0274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1743.44812559 -Hartree energ DENC = -7360.12687969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93263844 PAW double counting = 8851.86999359 -8863.94555176 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -1198.29396545 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.37153919 eV energy without entropy = -59.38313550 energy(sigma->0) = -59.37540462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) :-0.1466721E-02 (-0.1324362E-03) number of electron 76.0000120 magnetization augmentation part 11.1409101 magnetization Broyden mixing: rms(total) = 0.64691E-02 rms(broyden)= 0.64623E-02 rms(prec ) = 0.12592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4635 2.4096 2.1773 1.1716 0.9792 1.0216 1.0216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1743.44812559 -Hartree energ DENC = -7360.60506687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94015521 PAW double counting = 8834.47746200 -8846.54021096 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1197.83757099 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.37300591 eV energy without entropy = -59.38460223 energy(sigma->0) = -59.37687135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.1457263E-02 (-0.2653313E-04) number of electron 76.0000120 magnetization augmentation part 11.1402109 magnetization Broyden mixing: rms(total) = 0.28427E-02 rms(broyden)= 0.28402E-02 rms(prec ) = 0.77522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5395 2.7408 2.4080 1.5691 1.1240 0.9653 0.9846 0.9846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1743.44812559 -Hartree energ DENC = -7361.19115492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.95719306 PAW double counting = 8823.86316870 -8835.92927740 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1197.26661833 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.37446317 eV energy without entropy = -59.38605952 energy(sigma->0) = -59.37832862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.1545185E-02 (-0.2277519E-04) number of electron 76.0000120 magnetization augmentation part 11.1400423 magnetization Broyden mixing: rms(total) = 0.22048E-02 rms(broyden)= 0.22041E-02 rms(prec ) = 0.46933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5654 2.8930 2.3693 2.0619 1.1508 1.0310 1.0203 0.9985 0.9985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1743.44812559 -Hartree energ DENC = -7361.66603571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96484244 PAW double counting = 8819.05319743 -8831.11924378 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1196.80099449 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.37600836 eV energy without entropy = -59.38760474 energy(sigma->0) = -59.37987382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.1049952E-02 (-0.1548074E-04) number of electron 76.0000120 magnetization augmentation part 11.1400078 magnetization Broyden mixing: rms(total) = 0.11499E-02 rms(broyden)= 0.11486E-02 rms(prec ) = 0.25645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6223 3.3383 2.4056 2.4056 1.3534 0.9584 1.0816 1.0816 0.9882 0.9882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1743.44812559 -Hartree energ DENC = -7361.93737914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96595880 PAW double counting = 8823.09483034 -8835.15934804 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1196.53334606 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.37705831 eV energy without entropy = -59.38865473 energy(sigma->0) = -59.38092378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 767 total energy-change (2. order) :-0.4592686E-03 (-0.4371561E-05) number of electron 76.0000120 magnetization augmentation part 11.1400738 magnetization Broyden mixing: rms(total) = 0.69546E-03 rms(broyden)= 0.69400E-03 rms(prec ) = 0.14197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6965 4.2482 2.6402 2.3650 1.6517 0.9853 0.9853 1.0879 1.0879 0.9567 0.9567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1743.44812559 -Hartree energ DENC = -7362.09406530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96596370 PAW double counting = 8824.70251888 -8836.76613166 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1196.37802902 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.37751758 eV energy without entropy = -59.38911401 energy(sigma->0) = -59.38138306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.1436102E-03 (-0.6949479E-06) number of electron 76.0000120 magnetization augmentation part 11.1400705 magnetization Broyden mixing: rms(total) = 0.46747E-03 rms(broyden)= 0.46681E-03 rms(prec ) = 0.96231E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7342 4.8134 2.7561 2.3686 1.9293 1.3344 0.9869 0.9869 1.1359 1.0128 0.8760 0.8760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1743.44812559 -Hartree energ DENC = -7362.15081783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96593896 PAW double counting = 8824.78945616 -8836.85345104 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1196.32101325 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.37766119 eV energy without entropy = -59.38925763 energy(sigma->0) = -59.38152667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 563 total energy-change (2. order) :-0.1280597E-03 (-0.6810386E-06) number of electron 76.0000120 magnetization augmentation part 11.1400535 magnetization Broyden mixing: rms(total) = 0.25234E-03 rms(broyden)= 0.25209E-03 rms(prec ) = 0.57229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8658 6.1693 2.9153 2.4522 2.3210 1.5663 0.9807 0.9807 1.1558 1.0691 1.0691 0.8704 0.8390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1743.44812559 -Hartree energ DENC = -7362.18190242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96598528 PAW double counting = 8824.74487240 -8836.80929231 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1196.28967800 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.37778925 eV energy without entropy = -59.38938569 energy(sigma->0) = -59.38165473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.9750012E-04 (-0.5846053E-06) number of electron 76.0000120 magnetization augmentation part 11.1400419 magnetization Broyden mixing: rms(total) = 0.14130E-03 rms(broyden)= 0.14120E-03 rms(prec ) = 0.28547E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9260 6.8435 3.1011 2.6366 2.5114 1.6980 1.2130 1.2130 0.9798 0.9798 1.1057 1.0256 0.8651 0.8651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1743.44812559 -Hartree energ DENC = -7362.20044379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96603406 PAW double counting = 8824.57077273 -8836.63540170 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1196.27107385 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.37788675 eV energy without entropy = -59.38948319 energy(sigma->0) = -59.38175223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 549 total energy-change (2. order) :-0.4250561E-04 (-0.2553086E-06) number of electron 76.0000120 magnetization augmentation part 11.1400507 magnetization Broyden mixing: rms(total) = 0.99980E-04 rms(broyden)= 0.99892E-04 rms(prec ) = 0.15481E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9586 7.2113 3.6457 2.5992 2.3671 2.0258 1.3423 1.3423 0.9829 0.9829 1.1109 1.1109 0.9949 0.8524 0.8524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1743.44812559 -Hartree energ DENC = -7362.20397501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96586519 PAW double counting = 8824.35886293 -8836.42342814 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1196.26748004 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.37792925 eV energy without entropy = -59.38952569 energy(sigma->0) = -59.38179473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 455 total energy-change (2. order) :-0.1668427E-04 (-0.9858607E-07) number of electron 76.0000120 magnetization augmentation part 11.1400475 magnetization Broyden mixing: rms(total) = 0.43307E-04 rms(broyden)= 0.43224E-04 rms(prec ) = 0.75266E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0532 7.8134 4.2790 2.7869 2.4328 2.4328 1.5977 1.3211 1.3211 0.9798 0.9798 1.0915 1.0915 0.9544 0.8578 0.8578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1743.44812559 -Hartree energ DENC = -7362.20542518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96585769 PAW double counting = 8824.52417750 -8836.58865241 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1196.26612935 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.37794594 eV energy without entropy = -59.38954238 energy(sigma->0) = -59.38181142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.7506264E-05 (-0.5700507E-07) number of electron 76.0000120 magnetization augmentation part 11.1400475 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1743.44812559 -Hartree energ DENC = -7362.20693699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96588217 PAW double counting = 8824.51329897 -8836.57777270 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1196.26465070 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.37795344 eV energy without entropy = -59.38954988 energy(sigma->0) = -59.38181892 -------------------------------------------------------------------------------------------------------- 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 -95.6921 2 -95.9023 3 -75.2545 4 -85.5842 5 -85.5790 6 -85.7165 7 -85.5940 8 -85.5672 9 -86.2079 10 -85.6745 11 -87.8495 12 -87.5670 E-fermi : -6.5344 XC(G=0): -2.1919 alpha+bet : -1.1474 k-point 1 : 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870.64413 2142.24729 -1269.44818 -330.89029 76.74612 -374.78256 Hartree 2593.55260 3986.26338 782.39081 -260.69709 91.38292 -335.87071 E(xc) -407.19642 -407.96762 -407.95151 -0.06283 -0.06711 -0.12220 Local -4516.03665 -7250.62298 -610.54105 582.26427 -181.90200 724.11246 n-local -302.69623 -307.37710 -309.90150 -0.89771 -2.28805 2.54962 augment 145.28857 156.10377 150.61692 1.85077 2.70479 -3.95031 Kinetic 1586.24781 1646.31444 1632.95678 7.71093 14.15651 -11.98540 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.1175564 -14.9601870 -11.7990968 -0.7219498 0.7331915 -0.0491032 in kB -16.2101196 -23.9688725 -18.9042454 -1.1566916 1.1747029 -0.0786721 external PRESSURE = -19.6944125 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: 0.004117 0.024114 -0.010185 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.3779534428 eV energy without entropy= -59.3895498817 energy(sigma->0) = -59.38181892 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.623 0.947 0.504 2.073 2 0.615 0.915 0.470 2.000 3 0.980 2.069 0.019 3.068 4 1.475 3.749 0.006 5.230 5 1.475 3.748 0.006 5.229 6 1.475 3.750 0.006 5.231 7 1.475 3.744 0.006 5.225 8 1.476 3.736 0.006 5.217 9 1.493 3.637 0.010 5.139 10 1.476 3.743 0.006 5.225 11 1.510 3.543 0.011 5.065 12 1.511 3.532 0.010 5.054 -------------------------------------------------- tot 15.58 37.11 1.06 53.75 total amount of memory used by VASP MPI-rank0 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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): 176.023 User time (sec): 175.047 System time (sec): 0.976 Elapsed time (sec): 176.796 Maximum memory used (kb): 910040. Average memory used (kb): N/A Minor page faults: 166748 Major page faults: 0 Voluntary context switches: 5155