vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 22:53:12 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 0.325 0.778 0.529- 6 1.57 5 1.58 4 1.58 3 1.80 2 0.319 0.302 0.548- 8 1.53 7 1.54 10 1.57 12 1.80 3 0.431 0.633 0.515- 9 1.42 11 1.51 1 1.80 4 0.321 0.862 0.395- 1 1.58 5 0.384 0.864 0.647- 1 1.58 6 0.182 0.724 0.565- 1 1.57 7 0.239 0.412 0.620- 2 1.54 8 0.292 0.170 0.621- 2 1.53 9 0.552 0.687 0.464- 3 1.42 10 0.278 0.289 0.397- 2 1.57 11 0.403 0.541 0.398- 3 1.51 12 0.499 0.310 0.549- 2 1.80 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) 0.324678890 0.777945450 0.528777060 0.319497950 0.301990890 0.548014050 0.430714830 0.633250770 0.514574570 0.320607350 0.862282150 0.395227400 0.384480200 0.863692950 0.646786050 0.181561520 0.724491720 0.565137060 0.238726250 0.411611870 0.619880560 0.292114420 0.170221440 0.620591630 0.551875240 0.686778940 0.463594270 0.278372520 0.289013070 0.397448660 0.402816290 0.541055140 0.398219690 0.498958270 0.310417400 0.549019730 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) 0.32467889 0.77794545 0.52877706 0.31949795 0.30199089 0.54801405 0.43071483 0.63325077 0.51457457 0.32060735 0.86228215 0.39522740 0.38448020 0.86369295 0.64678605 0.18156152 0.72449172 0.56513706 0.23872625 0.41161187 0.61988056 0.29211442 0.17022144 0.62059163 0.55187524 0.68677894 0.46359427 0.27837252 0.28901307 0.39744866 0.40281629 0.54105514 0.39821969 0.49895827 0.31041740 0.54901973 position of ions in cartesian coordinates (Angst): 3.24678890 7.77945450 5.28777060 3.19497950 3.01990890 5.48014050 4.30714830 6.33250770 5.14574570 3.20607350 8.62282150 3.95227400 3.84480200 8.63692950 6.46786050 1.81561520 7.24491720 5.65137060 2.38726250 4.11611870 6.19880560 2.92114420 1.70221440 6.20591630 5.51875240 6.86778940 4.63594270 2.78372520 2.89013070 3.97448660 4.02816290 5.41055140 3.98219690 4.98958270 3.10417400 5.49019730 -------------------------------------------------------------------------------------------------------- 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 2290 Maximum index for augmentation-charges 4055 (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 : 912 total energy-change (2. order) : 0.7957369E+03 (-0.2594410E+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 = 1754.29871829 -Hartree energ DENC = -7250.39832107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27252899 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01815930 eigenvalues EBANDS = -456.23173253 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 795.73690305 eV energy without entropy = 795.75506234 energy(sigma->0) = 795.74295614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6944773E+03 (-0.6791129E+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 = 1754.29871829 -Hartree energ DENC = -7250.39832107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27252899 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00373969 eigenvalues EBANDS = -1150.73091612 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 101.25961844 eV energy without entropy = 101.25587875 energy(sigma->0) = 101.25837188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1639960E+03 (-0.1635730E+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 = 1754.29871829 -Hartree energ DENC = -7250.39832107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27252899 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01165514 eigenvalues EBANDS = -1314.73480645 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.73635645 eV energy without entropy = -62.74801159 energy(sigma->0) = -62.74024149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4648516E+01 (-0.4626822E+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 = 1754.29871829 -Hartree energ DENC = -7250.39832107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27252899 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1319.38326344 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.38487215 eV energy without entropy = -67.39646857 energy(sigma->0) = -67.38873763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.5370088E-01 (-0.5358818E-01) number of electron 76.0000356 magnetization augmentation part 12.0585271 magnetization Broyden mixing: rms(total) = 0.19997E+01 rms(broyden)= 0.19954E+01 rms(prec ) = 0.22933E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.29871829 -Hartree energ DENC = -7250.39832107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27252899 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1319.43696434 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.43857303 eV energy without entropy = -67.45016947 energy(sigma->0) = -67.44243851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) : 0.4718037E+01 (-0.1899838E+01) number of electron 76.0000328 magnetization augmentation part 11.2071391 magnetization Broyden mixing: rms(total) = 0.11064E+01 rms(broyden)= 0.11057E+01 rms(prec ) = 0.11586E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2563 1.2563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.29871829 -Hartree energ DENC = -7350.03234477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.91019544 PAW double counting = 6574.44403845 -6589.18733338 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1218.89791038 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.72053615 eV energy without entropy = -62.73213256 energy(sigma->0) = -62.72440162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) : 0.1802707E+00 (-0.9266220E-01) number of electron 76.0000328 magnetization augmentation part 11.1915670 magnetization Broyden mixing: rms(total) = 0.40707E+00 rms(broyden)= 0.40703E+00 rms(prec ) = 0.44308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 1.0391 1.6392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.29871829 -Hartree energ DENC = -7359.93571916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65918536 PAW double counting = 8061.57587380 -8074.91214932 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1210.97027461 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.54026544 eV energy without entropy = -62.55186185 energy(sigma->0) = -62.54413091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.1181046E-01 (-0.9973516E-02) number of electron 76.0000328 magnetization augmentation part 11.1873253 magnetization Broyden mixing: rms(total) = 0.13704E+00 rms(broyden)= 0.13703E+00 rms(prec ) = 0.15541E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 2.3726 1.0267 1.1427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.29871829 -Hartree energ DENC = -7366.63251178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13316870 PAW double counting = 8885.25831290 -8897.81118843 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1205.51905485 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.52845498 eV energy without entropy = -62.54005138 energy(sigma->0) = -62.53232045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.7608908E-02 (-0.2268909E-02) number of electron 76.0000328 magnetization augmentation part 11.1834863 magnetization Broyden mixing: rms(total) = 0.34408E-01 rms(broyden)= 0.34394E-01 rms(prec ) = 0.44095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 2.4298 1.5999 0.9861 0.9861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.29871829 -Hartree energ DENC = -7371.32926122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.44420101 PAW double counting = 9280.99276927 -9293.14931199 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1201.53727944 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.53606389 eV energy without entropy = -62.54766029 energy(sigma->0) = -62.53992936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 913 total energy-change (2. order) :-0.2050380E-02 (-0.3398715E-03) number of electron 76.0000328 magnetization augmentation part 11.1829124 magnetization Broyden mixing: rms(total) = 0.15822E-01 rms(broyden)= 0.15814E-01 rms(prec ) = 0.24168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4879 2.5049 1.9239 1.0214 1.0214 0.9678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.29871829 -Hartree energ DENC = -7372.39995776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.48207235 PAW double counting = 9249.18862515 -9261.31932382 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1200.53234866 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.53811427 eV energy without entropy = -62.54971068 energy(sigma->0) = -62.54197974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) :-0.1791553E-02 (-0.6658189E-04) number of electron 76.0000328 magnetization augmentation part 11.1830290 magnetization Broyden mixing: rms(total) = 0.58844E-02 rms(broyden)= 0.58788E-02 rms(prec ) = 0.14097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4785 2.5555 2.2170 1.1034 1.1034 0.9458 0.9458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.29871829 -Hartree energ DENC = -7372.86603240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49077876 PAW double counting = 9221.78793160 -9233.91448125 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1200.08092102 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.53990582 eV energy without entropy = -62.55150223 energy(sigma->0) = -62.54377129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.1981989E-02 (-0.5283948E-04) number of electron 76.0000328 magnetization augmentation part 11.1833353 magnetization Broyden mixing: rms(total) = 0.43985E-02 rms(broyden)= 0.43963E-02 rms(prec ) = 0.92311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5024 2.7445 2.3622 1.5595 0.9688 0.9688 0.9566 0.9566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.29871829 -Hartree energ DENC = -7373.25156423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49365178 PAW double counting = 9200.04429560 -9212.17617774 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1199.69491170 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.54188781 eV energy without entropy = -62.55348422 energy(sigma->0) = -62.54575328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) :-0.1376962E-02 (-0.2855021E-04) number of electron 76.0000328 magnetization augmentation part 11.1827727 magnetization Broyden mixing: rms(total) = 0.37992E-02 rms(broyden)= 0.37974E-02 rms(prec ) = 0.63387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6097 3.4340 2.4932 1.8548 1.1368 1.1368 1.0482 0.8868 0.8868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.29871829 -Hartree energ DENC = -7373.54295432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49817368 PAW double counting = 9199.34363130 -9211.47906331 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1199.40587061 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.54326478 eV energy without entropy = -62.55486118 energy(sigma->0) = -62.54713024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 851 total energy-change (2. order) :-0.1239428E-02 (-0.2203509E-04) number of electron 76.0000328 magnetization augmentation part 11.1827066 magnetization Broyden mixing: rms(total) = 0.18916E-02 rms(broyden)= 0.18903E-02 rms(prec ) = 0.33452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6656 3.7995 2.5858 2.2712 1.3880 1.0201 1.0201 1.0344 0.9939 0.8770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.29871829 -Hartree energ DENC = -7373.73562557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49726174 PAW double counting = 9204.13858192 -9216.27351285 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1199.21402792 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.54450420 eV energy without entropy = -62.55610061 energy(sigma->0) = -62.54836967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.6076874E-03 (-0.7727100E-05) number of electron 76.0000328 magnetization augmentation part 11.1826211 magnetization Broyden mixing: rms(total) = 0.10613E-02 rms(broyden)= 0.10602E-02 rms(prec ) = 0.19087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7473 4.9174 2.6772 2.3629 1.6653 1.1150 1.1150 0.8991 0.8991 0.9689 0.8527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.29871829 -Hartree energ DENC = -7373.81155491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49629691 PAW double counting = 9211.06788553 -9223.20077077 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1199.13978712 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.54511189 eV energy without entropy = -62.55670830 energy(sigma->0) = -62.54897736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 715 total energy-change (2. order) :-0.2731596E-03 (-0.1764095E-05) number of electron 76.0000328 magnetization augmentation part 11.1827753 magnetization Broyden mixing: rms(total) = 0.77642E-03 rms(broyden)= 0.77606E-03 rms(prec ) = 0.12502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7798 5.4407 2.7242 2.2872 1.9909 1.1379 1.1379 1.1715 0.9388 0.9388 0.9050 0.9050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.29871829 -Hartree energ DENC = -7373.83512587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49481980 PAW double counting = 9211.16433128 -9223.29632070 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1199.11590803 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.54538505 eV energy without entropy = -62.55698146 energy(sigma->0) = -62.54925052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.1678891E-03 (-0.8240704E-06) number of electron 76.0000328 magnetization augmentation part 11.1827623 magnetization Broyden mixing: rms(total) = 0.34873E-03 rms(broyden)= 0.34849E-03 rms(prec ) = 0.69078E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8508 6.3197 2.9347 2.4157 2.1848 1.5513 1.1258 1.1258 0.9602 0.9602 0.8903 0.8903 0.8505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.29871829 -Hartree energ DENC = -7373.85639852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49511960 PAW double counting = 9209.93861389 -9222.07140256 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1199.09430383 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.54555294 eV energy without entropy = -62.55714934 energy(sigma->0) = -62.54941841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 604 total energy-change (2. order) :-0.1059471E-03 (-0.6549427E-06) number of electron 76.0000328 magnetization augmentation part 11.1827230 magnetization Broyden mixing: rms(total) = 0.19666E-03 rms(broyden)= 0.19650E-03 rms(prec ) = 0.36503E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9081 6.9152 3.3944 2.5759 2.2376 1.7392 1.1415 1.1415 1.1227 0.9279 0.9279 0.9446 0.8684 0.8684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.29871829 -Hartree energ DENC = -7373.86762925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49540940 PAW double counting = 9209.64247913 -9221.77563223 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1199.08310442 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.54565889 eV energy without entropy = -62.55725529 energy(sigma->0) = -62.54952436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.4905076E-04 (-0.2933399E-06) number of electron 76.0000328 magnetization augmentation part 11.1827298 magnetization Broyden mixing: rms(total) = 0.11913E-03 rms(broyden)= 0.11902E-03 rms(prec ) = 0.19500E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0057 7.6519 4.1021 2.7034 2.3842 1.8738 1.5269 1.0043 1.0043 1.0890 1.0890 0.9453 0.8706 0.9172 0.9172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.29871829 -Hartree energ DENC = -7373.86574047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49521999 PAW double counting = 9209.29269608 -9221.42575250 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1199.08494951 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.54570794 eV energy without entropy = -62.55730434 energy(sigma->0) = -62.54957341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.2279371E-04 (-0.1313219E-06) number of electron 76.0000328 magnetization augmentation part 11.1827442 magnetization Broyden mixing: rms(total) = 0.76612E-04 rms(broyden)= 0.76554E-04 rms(prec ) = 0.10460E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0083 7.7400 4.3281 2.8076 2.4356 2.0804 1.5750 1.2401 1.1268 1.1268 0.9710 0.9710 1.0166 0.8495 0.9282 0.9282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.29871829 -Hartree energ DENC = -7373.86426766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49509306 PAW double counting = 9209.16679991 -9221.29974333 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1199.08643119 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.54573073 eV energy without entropy = -62.55732714 energy(sigma->0) = -62.54959620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) :-0.9408608E-05 (-0.4803893E-07) number of electron 76.0000328 magnetization augmentation part 11.1827442 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1754.29871829 -Hartree energ DENC = -7373.86564256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.49519765 PAW double counting = 9209.28362726 -9221.41659157 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1199.08514941 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.54574014 eV energy without entropy = -62.55733654 energy(sigma->0) = -62.54960561 -------------------------------------------------------------------------------------------------------- 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 -96.1842 2 -95.9900 3 -76.8827 4 -86.0810 5 -86.2712 6 -86.2476 7 -86.3436 8 -85.9970 9 -86.4885 10 -85.7870 11 -85.9648 12 -84.3113 E-fermi : -6.3656 XC(G=0): -2.1859 alpha+bet : -1.1474 k-point 1 : 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----------------------------------------------------------------------------------------------- -.159E+02 -.394E+01 -.473E+01 -.114E-12 -.995E-13 -.128E-12 0.158E+02 0.394E+01 0.473E+01 0.103E-02 0.262E-03 -.954E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.24679 7.77945 5.28777 -0.173917 0.179889 -0.708548 3.19498 3.01991 5.48014 5.341121 0.181939 -1.512305 4.30715 6.33251 5.14575 1.026158 -1.469565 -1.378530 3.20607 8.62282 3.95227 -0.040883 0.111184 0.001833 3.84480 8.63693 6.46786 0.087906 -0.136340 0.020638 1.81562 7.24492 5.65137 -0.280799 -0.108965 0.117868 2.38726 4.11612 6.19881 -0.430354 1.382685 0.672409 2.92114 1.70221 6.20592 -0.520363 -2.008255 1.106965 5.51875 6.86779 4.63594 0.143113 0.461751 0.597243 2.78373 2.89013 3.97449 -0.243034 0.077467 -0.457602 4.02816 5.41055 3.98220 -0.791539 1.121871 1.363682 4.98958 3.10417 5.49020 -4.117409 0.206339 0.176346 ----------------------------------------------------------------------------------- total drift: -0.010565 -0.003509 -0.000119 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -62.5457401405 eV energy without entropy= -62.5573365444 energy(sigma->0) = -62.54960561 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.954 0.502 2.093 2 0.615 0.944 0.545 2.104 3 1.054 1.837 0.033 2.924 4 1.476 3.746 0.006 5.228 5 1.476 3.745 0.006 5.228 6 1.476 3.750 0.006 5.232 7 1.475 3.765 0.007 5.247 8 1.474 3.776 0.007 5.257 9 1.495 3.642 0.011 5.148 10 1.475 3.755 0.006 5.237 11 1.497 3.617 0.007 5.121 12 1.478 3.682 0.003 5.163 -------------------------------------------------- tot 15.63 37.21 1.14 53.98 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): 183.338 User time (sec): 182.398 System time (sec): 0.940 Elapsed time (sec): 183.541 Maximum memory used (kb): 905932. Average memory used (kb): N/A Minor page faults: 144060 Major page faults: 0 Voluntary context switches: 3057