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 03:27:18 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 0.315 0.764 0.531- 5 1.58 4 1.58 6 1.58 3 1.84 2 0.338 0.313 0.537- 7 1.58 8 1.59 10 1.59 12 1.59 3 0.426 0.617 0.523- 9 1.43 11 1.45 1 1.84 4 0.319 0.841 0.394- 1 1.58 5 0.374 0.851 0.649- 1 1.58 6 0.167 0.721 0.568- 1 1.58 7 0.256 0.435 0.596- 2 1.58 8 0.326 0.202 0.649- 2 1.59 9 0.551 0.675 0.489- 3 1.43 10 0.270 0.272 0.399- 2 1.59 11 0.387 0.550 0.401- 3 1.45 12 0.494 0.331 0.512- 2 1.59 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) 0.315392630 0.763830400 0.531366600 0.337873060 0.313377530 0.536664180 0.425680810 0.617027940 0.523412360 0.319472820 0.841302110 0.393502540 0.374186260 0.851396190 0.648995450 0.167429700 0.720635560 0.567749070 0.255920970 0.435241700 0.596059860 0.326104260 0.201613630 0.648606120 0.551424320 0.674924620 0.488600870 0.270225770 0.272497770 0.399100910 0.387124250 0.549503640 0.401383520 0.493568900 0.331400680 0.511829300 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) 0.31539263 0.76383040 0.53136660 0.33787306 0.31337753 0.53666418 0.42568081 0.61702794 0.52341236 0.31947282 0.84130211 0.39350254 0.37418626 0.85139619 0.64899545 0.16742970 0.72063556 0.56774907 0.25592097 0.43524170 0.59605986 0.32610426 0.20161363 0.64860612 0.55142432 0.67492462 0.48860087 0.27022577 0.27249777 0.39910091 0.38712425 0.54950364 0.40138352 0.49356890 0.33140068 0.51182930 position of ions in cartesian coordinates (Angst): 3.15392630 7.63830400 5.31366600 3.37873060 3.13377530 5.36664180 4.25680810 6.17027940 5.23412360 3.19472820 8.41302110 3.93502540 3.74186260 8.51396190 6.48995450 1.67429700 7.20635560 5.67749070 2.55920970 4.35241700 5.96059860 3.26104260 2.01613630 6.48606120 5.51424320 6.74924620 4.88600870 2.70225770 2.72497770 3.99100910 3.87124250 5.49503640 4.01383520 4.93568900 3.31400680 5.11829300 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2277 Maximum index for augmentation-charges 4056 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) : 0.7918379E+03 (-0.2602932E+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 = 1944.42384943 -Hartree energ DENC = -7438.25194754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66571485 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00120381 eigenvalues EBANDS = -462.81237967 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 791.83790192 eV energy without entropy = 791.83910573 energy(sigma->0) = 791.83830319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6912850E+03 (-0.6736809E+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 = 1944.42384943 -Hartree energ DENC = -7438.25194754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66571485 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00923100 eigenvalues EBANDS = -1154.10778361 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.55293280 eV energy without entropy = 100.54370179 energy(sigma->0) = 100.54985579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) :-0.1638727E+03 (-0.1635648E+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 = 1944.42384943 -Hartree energ DENC = -7438.25194754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66571485 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00889027 eigenvalues EBANDS = -1317.98012450 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.31974883 eV energy without entropy = -63.32863910 energy(sigma->0) = -63.32271226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.4658553E+01 (-0.4643509E+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 = 1944.42384943 -Hartree energ DENC = -7438.25194754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66571485 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01163844 eigenvalues EBANDS = -1322.64142537 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.97830153 eV energy without entropy = -67.98993997 energy(sigma->0) = -67.98218101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 910 total energy-change (2. order) :-0.6456344E-01 (-0.6434074E-01) number of electron 76.0000185 magnetization augmentation part 12.0616473 magnetization Broyden mixing: rms(total) = 0.19715E+01 rms(broyden)= 0.19670E+01 rms(prec ) = 0.22607E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.42384943 -Hartree energ DENC = -7438.25194754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.66571485 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1322.70594678 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -68.04286497 eV energy without entropy = -68.05446138 energy(sigma->0) = -68.04673044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 889 total energy-change (2. order) : 0.4622720E+01 (-0.1888507E+01) number of electron 76.0000171 magnetization augmentation part 11.2281410 magnetization Broyden mixing: rms(total) = 0.10840E+01 rms(broyden)= 0.10832E+01 rms(prec ) = 0.11346E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2663 1.2663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.42384943 -Hartree energ DENC = -7537.22559062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.26157487 PAW double counting = 6560.82088670 -6575.55647035 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1222.88849487 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.42014466 eV energy without entropy = -63.43174106 energy(sigma->0) = -63.42401013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) : 0.1499250E+00 (-0.9526056E-01) number of electron 76.0000172 magnetization augmentation part 11.2003529 magnetization Broyden mixing: rms(total) = 0.39868E+00 rms(broyden)= 0.39865E+00 rms(prec ) = 0.43212E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 1.0605 1.6089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.42384943 -Hartree energ DENC = -7548.73873574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10123270 PAW double counting = 8031.11642657 -8044.48139337 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1213.43569943 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.27021965 eV energy without entropy = -63.28181605 energy(sigma->0) = -63.27408512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.3796641E-02 (-0.9105376E-02) number of electron 76.0000172 magnetization augmentation part 11.2023016 magnetization Broyden mixing: rms(total) = 0.13692E+00 rms(broyden)= 0.13691E+00 rms(prec ) = 0.15312E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5124 2.3679 1.0847 1.0847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.42384943 -Hartree energ DENC = -7555.09836207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.54075151 PAW double counting = 8812.43384568 -8825.00954427 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1208.30106346 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.26642301 eV energy without entropy = -63.27801940 energy(sigma->0) = -63.27028847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1015778E-01 (-0.1860626E-02) number of electron 76.0000172 magnetization augmentation part 11.1977291 magnetization Broyden mixing: rms(total) = 0.32479E-01 rms(broyden)= 0.32467E-01 rms(prec ) = 0.39186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5242 2.4213 1.6553 1.0101 1.0101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.42384943 -Hartree energ DENC = -7560.32231996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87871942 PAW double counting = 9217.03926317 -9229.22240838 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1203.81778464 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.27658079 eV energy without entropy = -63.28817719 energy(sigma->0) = -63.28044626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1934618E-02 (-0.5254251E-03) number of electron 76.0000172 magnetization augmentation part 11.1957751 magnetization Broyden mixing: rms(total) = 0.15752E-01 rms(broyden)= 0.15740E-01 rms(prec ) = 0.20430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 2.4703 1.8246 0.9635 0.9635 0.9500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.42384943 -Hartree energ DENC = -7561.65025005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.92811765 PAW double counting = 9183.31780296 -9195.47724115 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.56489444 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.27851541 eV energy without entropy = -63.29011181 energy(sigma->0) = -63.28238088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.8760379E-03 (-0.6405997E-04) number of electron 76.0000172 magnetization augmentation part 11.1965815 magnetization Broyden mixing: rms(total) = 0.76317E-02 rms(broyden)= 0.76288E-02 rms(prec ) = 0.12031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4531 2.5324 2.0768 1.1332 1.1332 0.8438 0.9993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.42384943 -Hartree energ DENC = -7561.92044303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93153250 PAW double counting = 9167.36701958 -9179.51858639 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1202.30686373 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.27939145 eV energy without entropy = -63.29098785 energy(sigma->0) = -63.28325691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1311891E-02 (-0.3660015E-04) number of electron 76.0000172 magnetization augmentation part 11.1971037 magnetization Broyden mixing: rms(total) = 0.32195E-02 rms(broyden)= 0.32164E-02 rms(prec ) = 0.69054E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4856 2.7263 2.3983 1.4632 1.0008 1.0008 0.9050 0.9050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.42384943 -Hartree energ DENC = -7562.33372102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.93661850 PAW double counting = 9146.02261097 -9158.17451555 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.89964585 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28070334 eV energy without entropy = -63.29229974 energy(sigma->0) = -63.28456880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 803 total energy-change (2. order) :-0.9556880E-03 (-0.1418596E-04) number of electron 76.0000172 magnetization augmentation part 11.1968114 magnetization Broyden mixing: rms(total) = 0.33691E-02 rms(broyden)= 0.33685E-02 rms(prec ) = 0.50700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5413 2.9148 2.3979 1.9203 1.1306 1.1306 1.0192 0.9085 0.9085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.42384943 -Hartree energ DENC = -7562.68818406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94275371 PAW double counting = 9138.23660577 -9150.39151546 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.54926861 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28165903 eV energy without entropy = -63.29325542 energy(sigma->0) = -63.28552449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.7956785E-03 (-0.1750391E-04) number of electron 76.0000172 magnetization augmentation part 11.1960333 magnetization Broyden mixing: rms(total) = 0.16256E-02 rms(broyden)= 0.16243E-02 rms(prec ) = 0.28057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5817 3.3074 2.4595 2.2498 1.3183 1.0422 1.0422 0.8817 0.9671 0.9671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.42384943 -Hartree energ DENC = -7562.97554451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94784821 PAW double counting = 9145.05232725 -9157.20805423 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.26698104 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28245470 eV energy without entropy = -63.29405110 energy(sigma->0) = -63.28632017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 739 total energy-change (2. order) :-0.3072727E-03 (-0.3680185E-05) number of electron 76.0000172 magnetization augmentation part 11.1964789 magnetization Broyden mixing: rms(total) = 0.66274E-03 rms(broyden)= 0.66164E-03 rms(prec ) = 0.14798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6583 4.0831 2.6395 2.2143 1.5142 1.1886 1.0692 1.0692 0.9551 0.9247 0.9247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.42384943 -Hartree energ DENC = -7563.04320317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94485246 PAW double counting = 9146.96607787 -9159.11898640 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.19945235 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28276198 eV energy without entropy = -63.29435838 energy(sigma->0) = -63.28662744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.1954998E-03 (-0.1728889E-05) number of electron 76.0000172 magnetization augmentation part 11.1964857 magnetization Broyden mixing: rms(total) = 0.49842E-03 rms(broyden)= 0.49784E-03 rms(prec ) = 0.95426E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7207 4.7502 2.6776 2.3147 1.7920 1.2122 1.2122 1.0764 1.0764 0.9210 0.9474 0.9474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.42384943 -Hartree energ DENC = -7563.12161804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94483328 PAW double counting = 9147.45143225 -9159.60484967 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.12070490 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28295748 eV energy without entropy = -63.29455388 energy(sigma->0) = -63.28682294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.1277176E-03 (-0.8183081E-06) number of electron 76.0000172 magnetization augmentation part 11.1964863 magnetization Broyden mixing: rms(total) = 0.29033E-03 rms(broyden)= 0.29019E-03 rms(prec ) = 0.55743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8451 5.9878 2.8815 2.4602 2.1842 1.5117 1.1124 1.1124 0.9259 0.9259 1.0710 1.0710 0.8972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.42384943 -Hartree energ DENC = -7563.15327433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94500871 PAW double counting = 9147.76752343 -9159.92082263 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.08946999 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28308519 eV energy without entropy = -63.29468159 energy(sigma->0) = -63.28695066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 607 total energy-change (2. order) :-0.8489456E-04 (-0.5738286E-06) number of electron 76.0000172 magnetization augmentation part 11.1964591 magnetization Broyden mixing: rms(total) = 0.20014E-03 rms(broyden)= 0.20005E-03 rms(prec ) = 0.33193E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8757 6.3534 3.0298 2.4741 2.4479 1.5906 1.2729 1.2729 1.0442 1.0442 0.9321 0.9321 1.0599 0.9299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.42384943 -Hartree energ DENC = -7563.17690688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94533624 PAW double counting = 9147.39226920 -9159.54587632 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.06594195 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28317009 eV energy without entropy = -63.29476649 energy(sigma->0) = -63.28703556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.3739449E-04 (-0.2758211E-06) number of electron 76.0000172 magnetization augmentation part 11.1964752 magnetization Broyden mixing: rms(total) = 0.14265E-03 rms(broyden)= 0.14251E-03 rms(prec ) = 0.20509E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9126 6.9295 3.5127 2.6345 2.2328 1.9821 1.4450 1.1394 1.1394 1.0626 1.0626 0.9316 0.9316 0.9075 0.8655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.42384943 -Hartree energ DENC = -7563.17702830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94512043 PAW double counting = 9147.05822324 -9159.21185369 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.06561878 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28320748 eV energy without entropy = -63.29480388 energy(sigma->0) = -63.28707295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 587 total energy-change (2. order) :-0.1429013E-04 (-0.1020311E-06) number of electron 76.0000172 magnetization augmentation part 11.1964700 magnetization Broyden mixing: rms(total) = 0.12553E-03 rms(broyden)= 0.12551E-03 rms(prec ) = 0.16371E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8893 6.9981 3.6694 2.6170 2.2310 1.9531 1.2540 1.2540 1.2182 1.2182 0.9426 0.9426 1.0828 1.0828 0.9375 0.9375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.42384943 -Hartree energ DENC = -7563.17935814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94514460 PAW double counting = 9147.15718260 -9159.31075363 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.06338682 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28322177 eV energy without entropy = -63.29481817 energy(sigma->0) = -63.28708724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.7454846E-05 (-0.6855007E-07) number of electron 76.0000172 magnetization augmentation part 11.1964700 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1944.42384943 -Hartree energ DENC = -7563.18128588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94523292 PAW double counting = 9147.16315044 -9159.31674521 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.06153112 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.28322923 eV energy without entropy = -63.29482563 energy(sigma->0) = -63.28709470 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.1411 2 -95.8057 3 -76.8695 4 -86.0868 5 -86.0887 6 -86.1269 7 -85.7173 8 -85.5051 9 -86.3476 10 -85.6421 11 -86.4232 12 -85.5758 E-fermi : -6.3057 XC(G=0): -2.1582 alpha+bet : -1.1474 k-point 1 : 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----------------------------------------------------------------------------------------------- -.258E+00 0.100E+02 -.243E+01 -.114E-12 -.142E-13 -.171E-12 0.256E+00 -.100E+02 0.243E+01 0.226E-02 0.596E-04 -.450E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.15393 7.63830 5.31367 0.069139 -0.022569 -0.073727 3.37873 3.13378 5.36664 0.092728 -0.323760 0.046468 4.25681 6.17028 5.23412 0.087802 0.213482 -0.001894 3.19473 8.41302 3.93503 -0.079834 0.047417 0.060636 3.74186 8.51396 6.48995 0.020423 -0.005428 -0.027473 1.67430 7.20636 5.67749 0.260615 -0.061924 -0.141410 2.55921 4.35242 5.96060 -0.014201 0.011602 0.110788 3.26104 2.01614 6.48606 -0.115170 -0.263148 -0.184757 5.51424 6.74925 4.88601 -0.052313 0.097051 0.018411 2.70226 2.72498 3.99101 0.036186 -0.135406 0.203418 3.87124 5.49504 4.01384 -0.087120 0.313438 -0.149735 4.93569 3.31401 5.11829 -0.218255 0.129244 0.139276 ----------------------------------------------------------------------------------- total drift: -0.000384 -0.027387 -0.003535 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -63.2832292289 eV energy without entropy= -63.2948256275 energy(sigma->0) = -63.28709470 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.636 0.936 0.483 2.054 2 0.611 0.949 0.550 2.111 3 1.064 1.830 0.038 2.932 4 1.476 3.745 0.006 5.227 5 1.476 3.746 0.006 5.228 6 1.476 3.743 0.006 5.225 7 1.475 3.756 0.006 5.236 8 1.474 3.752 0.006 5.232 9 1.494 3.642 0.011 5.147 10 1.475 3.749 0.006 5.229 11 1.494 3.646 0.010 5.150 12 1.475 3.749 0.006 5.230 -------------------------------------------------- tot 15.63 37.24 1.13 54.00 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 179.258 User time (sec): 178.358 System time (sec): 0.900 Elapsed time (sec): 179.419 Maximum memory used (kb): 907528. Average memory used (kb): N/A Minor page faults: 171862 Major page faults: 0 Voluntary context switches: 2361