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 02:34:56 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.300 0.749 0.545- 5 1.58 6 1.58 4 1.58 3 1.72 2 0.286 0.428 0.540- 7 1.59 8 1.59 10 1.59 3 1.73 3 0.353 0.587 0.530- 9 1.44 1 1.72 2 1.73 4 0.316 0.825 0.407- 1 1.58 5 0.385 0.827 0.654- 1 1.58 6 0.147 0.745 0.588- 1 1.58 7 0.145 0.451 0.609- 2 1.59 8 0.376 0.331 0.628- 2 1.59 9 0.490 0.592 0.485- 3 1.44 10 0.262 0.359 0.399- 2 1.59 11 0.530 0.345 0.384- 12 1.42 12 0.636 0.333 0.479- 11 1.42 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.299639780 0.749315070 0.545000640 0.285717520 0.428055570 0.539895930 0.353462250 0.586501410 0.530417840 0.315562450 0.825100220 0.406886600 0.384576770 0.826990480 0.653670030 0.147380030 0.744821320 0.588091810 0.144848540 0.451291290 0.608771950 0.375576180 0.331185620 0.627893330 0.490275430 0.592303380 0.485072520 0.261505980 0.359244410 0.398636820 0.530128660 0.344539270 0.384078250 0.635730130 0.333403730 0.478855010 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) 0.29963978 0.74931507 0.54500064 0.28571752 0.42805557 0.53989593 0.35346225 0.58650141 0.53041784 0.31556245 0.82510022 0.40688660 0.38457677 0.82699048 0.65367003 0.14738003 0.74482132 0.58809181 0.14484854 0.45129129 0.60877195 0.37557618 0.33118562 0.62789333 0.49027543 0.59230338 0.48507252 0.26150598 0.35924441 0.39863682 0.53012866 0.34453927 0.38407825 0.63573013 0.33340373 0.47885501 position of ions in cartesian coordinates (Angst): 2.99639780 7.49315070 5.45000640 2.85717520 4.28055570 5.39895930 3.53462250 5.86501410 5.30417840 3.15562450 8.25100220 4.06886600 3.84576770 8.26990480 6.53670030 1.47380030 7.44821320 5.88091810 1.44848540 4.51291290 6.08771950 3.75576180 3.31185620 6.27893330 4.90275430 5.92303380 4.85072520 2.61505980 3.59244410 3.98636820 5.30128660 3.44539270 3.84078250 6.35730130 3.33403730 4.78855010 -------------------------------------------------------------------------------------------------------- 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 241671. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1623. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2287 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8041094E+03 (-0.2578208E+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 = 1625.45629772 -Hartree energ DENC = -7127.43498577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42733191 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00185202 eigenvalues EBANDS = -442.15123847 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 804.10942203 eV energy without entropy = 804.11127405 energy(sigma->0) = 804.11003937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.6962926E+03 (-0.6799376E+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 = 1625.45629772 -Hartree energ DENC = -7127.43498577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42733191 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00167439 eigenvalues EBANDS = -1138.44734487 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.81684204 eV energy without entropy = 107.81516765 energy(sigma->0) = 107.81628391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 830 total energy-change (2. order) :-0.1677339E+03 (-0.1673005E+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 = 1625.45629772 -Hartree energ DENC = -7127.43498577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42733191 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00715680 eigenvalues EBANDS = -1306.18672033 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.91705101 eV energy without entropy = -59.92420781 energy(sigma->0) = -59.91943661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5090019E+01 (-0.5071232E+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 = 1625.45629772 -Hartree energ DENC = -7127.43498577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42733191 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02566536 eigenvalues EBANDS = -1311.29524787 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.00706999 eV energy without entropy = -65.03273535 energy(sigma->0) = -65.01562511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.6167429E-01 (-0.6149153E-01) number of electron 75.9999787 magnetization augmentation part 11.8901510 magnetization Broyden mixing: rms(total) = 0.20615E+01 rms(broyden)= 0.20523E+01 rms(prec ) = 0.23450E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1625.45629772 -Hartree energ DENC = -7127.43498577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42733191 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02565518 eigenvalues EBANDS = -1311.35691198 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.06874428 eV energy without entropy = -65.09439946 energy(sigma->0) = -65.07729600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.5086942E+01 (-0.1763550E+01) number of electron 75.9999799 magnetization augmentation part 11.2019957 magnetization Broyden mixing: rms(total) = 0.10980E+01 rms(broyden)= 0.10973E+01 rms(prec ) = 0.11599E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 1.3583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1625.45629772 -Hartree energ DENC = -7215.24876422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33818173 PAW double counting = 6525.61409367 -6539.74798325 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1222.13772819 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.98180246 eV energy without entropy = -59.99339875 energy(sigma->0) = -59.98566789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) : 0.2896342E+00 (-0.1058198E+00) number of electron 75.9999798 magnetization augmentation part 11.1549612 magnetization Broyden mixing: rms(total) = 0.41763E+00 rms(broyden)= 0.41756E+00 rms(prec ) = 0.45141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4165 1.0755 1.7575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1625.45629772 -Hartree energ DENC = -7229.91410820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.39084213 PAW double counting = 8050.97499396 -8064.07151022 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1209.27278380 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69216823 eV energy without entropy = -59.70376462 energy(sigma->0) = -59.69603370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1099023E-01 (-0.1615050E-01) number of electron 75.9999798 magnetization augmentation part 11.1569092 magnetization Broyden mixing: rms(total) = 0.13081E+00 rms(broyden)= 0.13078E+00 rms(prec ) = 0.14685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5342 2.3344 1.1342 1.1342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1625.45629772 -Hartree energ DENC = -7236.82802737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85674305 PAW double counting = 8869.20728122 -8881.66831868 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1203.44925412 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68117800 eV energy without entropy = -59.69277439 energy(sigma->0) = -59.68504346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.7973661E-02 (-0.2405128E-02) number of electron 75.9999799 magnetization augmentation part 11.1572975 magnetization Broyden mixing: rms(total) = 0.35022E-01 rms(broyden)= 0.34948E-01 rms(prec ) = 0.41867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 2.4053 1.4473 1.0188 0.8542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1625.45629772 -Hartree energ DENC = -7241.32841981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12899862 PAW double counting = 9156.84146110 -9169.04683267 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1199.48475682 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.68915166 eV energy without entropy = -59.70074806 energy(sigma->0) = -59.69301713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1599959E-02 (-0.4752231E-03) number of electron 75.9999799 magnetization augmentation part 11.1553426 magnetization Broyden mixing: rms(total) = 0.19604E-01 rms(broyden)= 0.19601E-01 rms(prec ) = 0.24456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4413 2.4179 1.7750 1.0090 1.0090 0.9956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1625.45629772 -Hartree energ DENC = -7242.46846511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17528077 PAW double counting = 9146.78271621 -9158.96930911 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1198.41137229 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69075162 eV energy without entropy = -59.70234802 energy(sigma->0) = -59.69461709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.1641638E-02 (-0.1721106E-03) number of electron 75.9999799 magnetization augmentation part 11.1553414 magnetization Broyden mixing: rms(total) = 0.73039E-02 rms(broyden)= 0.72890E-02 rms(prec ) = 0.11611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4793 2.3247 2.3247 1.1854 1.0248 1.0080 1.0080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1625.45629772 -Hartree energ DENC = -7243.21035939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19130625 PAW double counting = 9119.09798733 -9131.27660294 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1197.69512243 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69239326 eV energy without entropy = -59.70398966 energy(sigma->0) = -59.69625873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1348966E-02 (-0.3541054E-04) number of electron 75.9999799 magnetization augmentation part 11.1552734 magnetization Broyden mixing: rms(total) = 0.27358E-02 rms(broyden)= 0.27316E-02 rms(prec ) = 0.63677E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5488 2.8364 2.4558 1.4693 1.1221 1.0009 0.9785 0.9785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1625.45629772 -Hartree energ DENC = -7243.80319405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.20437507 PAW double counting = 9105.76129575 -9117.93847250 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1197.11814441 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69374223 eV energy without entropy = -59.70533863 energy(sigma->0) = -59.69760769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1160986E-02 (-0.1242218E-04) number of electron 75.9999799 magnetization augmentation part 11.1550386 magnetization Broyden mixing: rms(total) = 0.22365E-02 rms(broyden)= 0.22358E-02 rms(prec ) = 0.41987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5136 2.7470 2.3490 1.8844 1.1559 1.0121 1.0121 0.9742 0.9742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1625.45629772 -Hartree energ DENC = -7244.32204939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21403075 PAW double counting = 9099.87763691 -9112.05416904 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1196.61075035 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69490321 eV energy without entropy = -59.70649961 energy(sigma->0) = -59.69876868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.6893008E-03 (-0.5122932E-05) number of electron 75.9999799 magnetization augmentation part 11.1549572 magnetization Broyden mixing: rms(total) = 0.99344E-03 rms(broyden)= 0.99272E-03 rms(prec ) = 0.26335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 2.9908 2.3361 2.3361 1.3146 0.9652 0.9652 1.0714 1.0714 0.9024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1625.45629772 -Hartree energ DENC = -7244.56758773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21648499 PAW double counting = 9104.36705417 -9116.54290560 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1196.36903626 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69559251 eV energy without entropy = -59.70718891 energy(sigma->0) = -59.69945798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.5615853E-03 (-0.5161816E-05) number of electron 75.9999799 magnetization augmentation part 11.1550366 magnetization Broyden mixing: rms(total) = 0.68970E-03 rms(broyden)= 0.68862E-03 rms(prec ) = 0.14285E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6542 4.0187 2.6023 2.2455 1.7347 0.9617 0.9617 1.1037 1.0473 1.0473 0.8193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1625.45629772 -Hartree energ DENC = -7244.85239054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21817776 PAW double counting = 9105.25331508 -9117.42842507 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1196.08722924 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69615410 eV energy without entropy = -59.70775050 energy(sigma->0) = -59.70001957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 662 total energy-change (2. order) :-0.1588396E-03 (-0.1542956E-05) number of electron 75.9999799 magnetization augmentation part 11.1550348 magnetization Broyden mixing: rms(total) = 0.40211E-03 rms(broyden)= 0.40163E-03 rms(prec ) = 0.86417E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7424 4.9586 2.8810 2.4272 1.8395 0.9592 0.9592 1.1545 1.1545 1.1039 0.9693 0.7598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1625.45629772 -Hartree energ DENC = -7244.96960722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21864725 PAW double counting = 9105.15035673 -9117.32564471 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1195.97046291 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69631294 eV energy without entropy = -59.70790934 energy(sigma->0) = -59.70017840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.1222883E-03 (-0.8056675E-06) number of electron 75.9999799 magnetization augmentation part 11.1549975 magnetization Broyden mixing: rms(total) = 0.33800E-03 rms(broyden)= 0.33781E-03 rms(prec ) = 0.54469E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7895 5.6852 2.7751 2.4226 2.0440 1.4937 1.2996 0.9585 0.9585 1.0283 1.0283 0.9771 0.8033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1625.45629772 -Hartree energ DENC = -7245.01752105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21879308 PAW double counting = 9106.03474902 -9118.21029480 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1195.92255939 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69643523 eV energy without entropy = -59.70803163 energy(sigma->0) = -59.70030069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.6854141E-04 (-0.3410137E-06) number of electron 75.9999799 magnetization augmentation part 11.1549911 magnetization Broyden mixing: rms(total) = 0.11764E-03 rms(broyden)= 0.11757E-03 rms(prec ) = 0.26910E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9618 6.9322 3.4859 2.7143 2.4555 1.7344 0.9588 0.9588 1.2066 1.2066 1.0790 0.9891 0.9891 0.7926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1625.45629772 -Hartree energ DENC = -7245.03399921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21885838 PAW double counting = 9105.20266227 -9117.37836947 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1195.90605364 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69650377 eV energy without entropy = -59.70810017 energy(sigma->0) = -59.70036923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 555 total energy-change (2. order) :-0.4184446E-04 (-0.2768627E-06) number of electron 75.9999799 magnetization augmentation part 11.1550015 magnetization Broyden mixing: rms(total) = 0.11287E-03 rms(broyden)= 0.11283E-03 rms(prec ) = 0.14996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9103 7.0020 3.5730 2.6074 2.3891 1.8674 1.2711 1.2711 0.9610 0.9610 1.0710 1.0710 1.0095 0.8619 0.8275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1625.45629772 -Hartree energ DENC = -7245.03873629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21863681 PAW double counting = 9104.94209044 -9117.11773645 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1195.90119803 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.69654561 eV energy without entropy = -59.70814201 energy(sigma->0) = -59.70041108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7968144E-05 (-0.5284167E-07) number of electron 75.9999799 magnetization augmentation part 11.1550015 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1625.45629772 -Hartree energ DENC = -7245.03981482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21865361 PAW double counting = 9105.16981705 -9117.34540900 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1195.90019832 atomic energy EATOM = 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157.96459 149.97869 0.67099 0.67260 -4.69324 Kinetic 1579.29821 1660.41784 1630.45708 3.12714 2.79541 -16.44460 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.0390938 -11.1811969 -11.1667621 -0.4258238 0.1513343 0.0128529 in kB -16.0844084 -17.9142602 -17.8911331 -0.6822453 0.2424645 0.0205927 external PRESSURE = -17.2966006 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.213E+02 -.546E+02 -.125E+02 -.212E+02 0.529E+02 0.123E+02 -.111E+00 0.175E+01 0.159E+00 0.527E-04 -.964E-04 -.306E-04 0.491E+02 0.268E+02 -.210E+02 -.494E+02 -.251E+02 0.215E+02 0.389E+00 -.174E+01 -.473E+00 -.157E-04 0.135E-03 -.114E-03 0.661E+02 -.261E+02 -.481E+02 -.785E+02 0.255E+02 0.548E+02 0.123E+02 0.545E+00 -.676E+01 -.217E-03 0.317E-04 0.160E-04 0.995E+01 -.230E+03 0.335E+03 -.482E+01 0.254E+03 -.379E+03 -.513E+01 -.237E+02 0.436E+02 -.238E-04 -.662E-04 0.198E-03 -.169E+03 -.226E+03 -.297E+03 0.196E+03 0.250E+03 0.331E+03 -.269E+02 -.244E+02 -.344E+02 0.368E-05 -.220E-03 -.394E-03 0.374E+03 -.124E+03 -.117E+03 -.422E+03 0.123E+03 0.130E+03 0.483E+02 0.114E+01 -.138E+02 0.283E-03 -.526E-03 -.175E-03 0.366E+03 0.667E+02 -.196E+03 -.410E+03 -.598E+02 0.218E+03 0.444E+02 -.693E+01 -.217E+02 0.107E-03 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0.003586 2.85718 4.28056 5.39896 0.087748 -0.045217 0.031769 3.53462 5.86501 5.30418 -0.096293 -0.031709 0.023026 3.15562 8.25100 4.06887 -0.000789 0.105981 -0.019718 3.84577 8.26990 6.53670 0.018665 0.074754 0.014359 1.47380 7.44821 5.88092 -0.032955 0.010622 -0.000136 1.44849 4.51291 6.08772 -0.033922 -0.025591 0.028291 3.75576 3.31186 6.27893 -0.109460 0.087961 -0.092059 4.90275 5.92303 4.85073 -0.033050 -0.063800 0.026865 2.61506 3.59244 3.98637 0.009432 0.048909 0.087130 5.30129 3.44539 3.84078 0.118339 -0.145051 -0.084167 6.35730 3.33404 4.78855 0.080736 -0.015904 -0.018946 ----------------------------------------------------------------------------------- total drift: 0.013268 0.010721 -0.008891 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6965535798 eV energy without entropy= -59.7081499824 energy(sigma->0) = -59.70041905 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.627 0.962 0.515 2.103 2 0.624 0.952 0.505 2.082 3 0.976 2.103 0.020 3.099 4 1.475 3.750 0.006 5.231 5 1.475 3.750 0.006 5.231 6 1.475 3.749 0.006 5.230 7 1.475 3.749 0.006 5.230 8 1.475 3.747 0.006 5.228 9 1.492 3.640 0.010 5.142 10 1.475 3.747 0.006 5.228 11 1.509 3.542 0.011 5.062 12 1.510 3.537 0.010 5.057 -------------------------------------------------- tot 15.59 37.23 1.11 53.92 total amount of memory used by VASP MPI-rank0 241671. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1623. 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): 172.913 User time (sec): 172.049 System time (sec): 0.864 Elapsed time (sec): 173.026 Maximum memory used (kb): 907788. Average memory used (kb): N/A Minor page faults: 162322 Major page faults: 0 Voluntary context switches: 2469