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 23:00:16 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 0.757 0.544- 6 1.58 5 1.59 4 1.59 3 1.74 2 0.285 0.420 0.542- 7 1.57 8 1.58 10 1.58 3 1.85 3 0.352 0.592 0.528- 9 1.45 1 1.74 2 1.85 4 0.313 0.837 0.408- 1 1.59 5 0.384 0.834 0.654- 1 1.59 6 0.148 0.749 0.589- 1 1.58 7 0.145 0.445 0.609- 2 1.57 8 0.363 0.320 0.636- 2 1.58 9 0.489 0.596 0.479- 3 1.45 10 0.269 0.350 0.402- 2 1.58 11 0.531 0.336 0.387- 12 1.42 12 0.646 0.337 0.470- 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) 0.299688140 0.756706480 0.544206550 0.285051010 0.420415760 0.542287640 0.352428390 0.591900360 0.527628310 0.312768410 0.837173180 0.408086500 0.384224600 0.833903930 0.653908220 0.148064910 0.748537280 0.588733690 0.145220220 0.445029530 0.608788330 0.362524590 0.319621420 0.636103040 0.488637850 0.596372060 0.478737120 0.268786040 0.349968460 0.401803490 0.531019680 0.336292950 0.386552210 0.645989900 0.336830370 0.470435640 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) 0.29968814 0.75670648 0.54420655 0.28505101 0.42041576 0.54228764 0.35242839 0.59190036 0.52762831 0.31276841 0.83717318 0.40808650 0.38422460 0.83390393 0.65390822 0.14806491 0.74853728 0.58873369 0.14522022 0.44502953 0.60878833 0.36252459 0.31962142 0.63610304 0.48863785 0.59637206 0.47873712 0.26878604 0.34996846 0.40180349 0.53101968 0.33629295 0.38655221 0.64598990 0.33683037 0.47043564 position of ions in cartesian coordinates (Angst): 2.99688140 7.56706480 5.44206550 2.85051010 4.20415760 5.42287640 3.52428390 5.91900360 5.27628310 3.12768410 8.37173180 4.08086500 3.84224600 8.33903930 6.53908220 1.48064910 7.48537280 5.88733690 1.45220220 4.45029530 6.08788330 3.62524590 3.19621420 6.36103040 4.88637850 5.96372060 4.78737120 2.68786040 3.49968460 4.01803490 5.31019680 3.36292950 3.86552210 6.45989900 3.36830370 4.70435640 -------------------------------------------------------------------------------------------------------- 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 2291 Maximum index for augmentation-charges 4061 (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) : 0.8004884E+03 (-0.2576983E+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 = 1500.31074210 -Hartree energ DENC = -7005.38424406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15915046 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00093653 eigenvalues EBANDS = -442.41204905 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 800.48840463 eV energy without entropy = 800.48746810 energy(sigma->0) = 800.48809245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1123 total energy-change (2. order) :-0.6929569E+03 (-0.6765599E+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 = 1500.31074210 -Hartree energ DENC = -7005.38424406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15915046 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00147980 eigenvalues EBANDS = -1135.36948943 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.53150752 eV energy without entropy = 107.53002772 energy(sigma->0) = 107.53101425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1669417E+03 (-0.1663194E+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 = 1500.31074210 -Hartree energ DENC = -7005.38424406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15915046 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144955 eigenvalues EBANDS = -1302.31116682 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41020012 eV energy without entropy = -59.41164967 energy(sigma->0) = -59.41068330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5330710E+01 (-0.5315891E+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 = 1500.31074210 -Hartree energ DENC = -7005.38424406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15915046 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01160299 eigenvalues EBANDS = -1307.65203057 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.74091043 eV energy without entropy = -64.75251342 energy(sigma->0) = -64.74477809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.6073986E-01 (-0.6062922E-01) number of electron 76.0000010 magnetization augmentation part 11.8916627 magnetization Broyden mixing: rms(total) = 0.20393E+01 rms(broyden)= 0.20300E+01 rms(prec ) = 0.23261E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1500.31074210 -Hartree energ DENC = -7005.38424406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15915046 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159982 eigenvalues EBANDS = -1307.71276727 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.80165029 eV energy without entropy = -64.81325012 energy(sigma->0) = -64.80551690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) : 0.5041191E+01 (-0.1769498E+01) number of electron 76.0000007 magnetization augmentation part 11.2009102 magnetization Broyden mixing: rms(total) = 0.10946E+01 rms(broyden)= 0.10938E+01 rms(prec ) = 0.11537E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 1.3413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1500.31074210 -Hartree energ DENC = -7093.40159896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.06952785 PAW double counting = 6490.67432815 -6504.80828631 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1218.34927263 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.76045964 eV energy without entropy = -59.77205602 energy(sigma->0) = -59.76432510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) : 0.2640775E+00 (-0.9071929E-01) number of electron 76.0000007 magnetization augmentation part 11.1500687 magnetization Broyden mixing: rms(total) = 0.41165E+00 rms(broyden)= 0.41159E+00 rms(prec ) = 0.44577E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 1.0670 1.7095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1500.31074210 -Hartree energ DENC = -7107.55688787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09546926 PAW double counting = 7962.43753846 -7975.54216407 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1205.98518021 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49638216 eV energy without entropy = -59.50797855 energy(sigma->0) = -59.50024763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1058973E-01 (-0.1297525E-01) number of electron 76.0000007 magnetization augmentation part 11.1532091 magnetization Broyden mixing: rms(total) = 0.13307E+00 rms(broyden)= 0.13305E+00 rms(prec ) = 0.14914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5308 2.3554 1.1185 1.1185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1500.31074210 -Hartree energ DENC = -7113.81404435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52833000 PAW double counting = 8709.93378613 -8722.38323545 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1200.80547103 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48579243 eV energy without entropy = -59.49738881 energy(sigma->0) = -59.48965789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 921 total energy-change (2. order) :-0.9524451E-02 (-0.1909493E-02) number of electron 76.0000007 magnetization augmentation part 11.1531054 magnetization Broyden mixing: rms(total) = 0.33524E-01 rms(broyden)= 0.33470E-01 rms(prec ) = 0.40040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4260 2.4167 1.4048 1.0272 0.8553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1500.31074210 -Hartree energ DENC = -7118.33546699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.81592046 PAW double counting = 9013.78698037 -9025.94509181 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1196.87250119 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49531689 eV energy without entropy = -59.50691328 energy(sigma->0) = -59.49918235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1382830E-02 (-0.3323973E-03) number of electron 76.0000007 magnetization augmentation part 11.1507531 magnetization Broyden mixing: rms(total) = 0.19050E-01 rms(broyden)= 0.19048E-01 rms(prec ) = 0.23666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 2.4575 1.8357 1.0053 1.0053 0.9753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1500.31074210 -Hartree energ DENC = -7119.37232771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85945947 PAW double counting = 8997.72745135 -9009.87128272 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1195.89484239 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49669972 eV energy without entropy = -59.50829612 energy(sigma->0) = -59.50056518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 818 total energy-change (2. order) :-0.1653090E-02 (-0.1191938E-03) number of electron 76.0000007 magnetization augmentation part 11.1510798 magnetization Broyden mixing: rms(total) = 0.62083E-02 rms(broyden)= 0.61998E-02 rms(prec ) = 0.10848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.4017 2.2583 1.1365 1.0093 1.0020 1.0020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1500.31074210 -Hartree energ DENC = -7120.03064798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87296535 PAW double counting = 8966.67456696 -8978.80798215 entropy T*S EENTRO = 0.01159641 eigenvalues EBANDS = -1195.26209728 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49835281 eV energy without entropy = -59.50994922 energy(sigma->0) = -59.50221828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1248463E-02 (-0.2324475E-04) number of electron 76.0000007 magnetization augmentation part 11.1510665 magnetization Broyden mixing: rms(total) = 0.25085E-02 rms(broyden)= 0.25060E-02 rms(prec ) = 0.64779E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5404 2.7826 2.4290 1.5180 1.1195 0.9821 0.9756 0.9756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1500.31074210 -Hartree energ DENC = -7120.51604863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88322515 PAW double counting = 8952.71947131 -8964.85417337 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1194.78691805 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49960127 eV energy without entropy = -59.51119770 energy(sigma->0) = -59.50346675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1186441E-02 (-0.1281763E-04) number of electron 76.0000007 magnetization augmentation part 11.1508181 magnetization Broyden mixing: rms(total) = 0.23698E-02 rms(broyden)= 0.23693E-02 rms(prec ) = 0.43139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 2.8145 2.4210 1.9576 1.0708 1.0708 1.0387 0.9810 0.9810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1500.31074210 -Hartree energ DENC = -7120.99437972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89226409 PAW double counting = 8947.84405203 -8959.97905170 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1194.31851473 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50078771 eV energy without entropy = -59.51238415 energy(sigma->0) = -59.50465319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.7852262E-03 (-0.8124589E-05) number of electron 76.0000007 magnetization augmentation part 11.1506812 magnetization Broyden mixing: rms(total) = 0.10347E-02 rms(broyden)= 0.10332E-02 rms(prec ) = 0.24270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5918 3.2068 2.5340 2.3488 1.3655 0.9689 0.9689 1.0661 1.0661 0.8013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1500.31074210 -Hartree energ DENC = -7121.24783434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89442787 PAW double counting = 8952.73377805 -8964.86844248 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1194.06834439 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50157294 eV energy without entropy = -59.51316940 energy(sigma->0) = -59.50543842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 748 total energy-change (2. order) :-0.4136907E-03 (-0.4620022E-05) number of electron 76.0000007 magnetization augmentation part 11.1507703 magnetization Broyden mixing: rms(total) = 0.80258E-03 rms(broyden)= 0.80184E-03 rms(prec ) = 0.13868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6841 4.2775 2.6182 2.3319 1.7150 0.9680 0.9680 1.0690 1.0690 0.9849 0.8395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1500.31074210 -Hartree energ DENC = -7121.43383481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89486051 PAW double counting = 8954.92907027 -8967.06267550 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1193.88424945 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50198663 eV energy without entropy = -59.51358310 energy(sigma->0) = -59.50585212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1338105E-03 (-0.1012471E-05) number of electron 76.0000007 magnetization augmentation part 11.1508058 magnetization Broyden mixing: rms(total) = 0.45479E-03 rms(broyden)= 0.45455E-03 rms(prec ) = 0.85277E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7639 4.9895 2.7583 2.4230 2.0148 1.4229 0.9651 0.9651 1.0858 1.0858 0.9219 0.7703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1500.31074210 -Hartree energ DENC = -7121.49821177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89473457 PAW double counting = 8954.28208582 -8966.41567551 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1193.81989591 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50212044 eV energy without entropy = -59.51371691 energy(sigma->0) = -59.50598593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.1326270E-03 (-0.8825283E-06) number of electron 76.0000007 magnetization augmentation part 11.1507792 magnetization Broyden mixing: rms(total) = 0.20994E-03 rms(broyden)= 0.20972E-03 rms(prec ) = 0.43049E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8497 6.1103 2.8231 2.4338 2.2430 1.6235 0.9676 0.9676 1.0798 1.0798 1.0952 0.9890 0.7838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1500.31074210 -Hartree energ DENC = -7121.52511058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89475308 PAW double counting = 8954.09434860 -8966.22842409 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1193.79266243 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50225307 eV energy without entropy = -59.51384954 energy(sigma->0) = -59.50611856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 606 total energy-change (2. order) :-0.5922707E-04 (-0.3491836E-06) number of electron 76.0000007 magnetization augmentation part 11.1507718 magnetization Broyden mixing: rms(total) = 0.11567E-03 rms(broyden)= 0.11558E-03 rms(prec ) = 0.24275E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9455 7.0464 3.2734 2.6469 2.4162 1.7749 0.9660 0.9660 1.2563 1.1332 1.1332 0.9327 0.9327 0.8140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1500.31074210 -Hartree energ DENC = -7121.53096233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89471969 PAW double counting = 8953.77265202 -8965.90683329 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1193.78673073 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50231229 eV energy without entropy = -59.51390876 energy(sigma->0) = -59.50617778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.3708756E-04 (-0.2315334E-06) number of electron 76.0000007 magnetization augmentation part 11.1507751 magnetization Broyden mixing: rms(total) = 0.96917E-04 rms(broyden)= 0.96847E-04 rms(prec ) = 0.13900E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9169 7.1570 3.5280 2.5813 2.3500 1.8467 1.3136 1.3136 0.9702 0.9702 1.0830 1.0830 0.9767 0.8314 0.8314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1500.31074210 -Hartree energ DENC = -7121.52981988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89454649 PAW double counting = 8953.68257912 -8965.81668269 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1193.78781478 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50234938 eV energy without entropy = -59.51394585 energy(sigma->0) = -59.50621487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.9394082E-05 (-0.5923169E-07) number of electron 76.0000007 magnetization augmentation part 11.1507751 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1500.31074210 -Hartree energ DENC = -7121.52976965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89452539 PAW double counting = 8953.81347799 -8965.94755283 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1193.78788202 atomic energy EATOM = 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augment 143.36345 157.83524 151.06645 -0.11105 0.07021 -4.20656 Kinetic 1575.36147 1655.55918 1633.52348 -0.86145 0.55665 -12.80995 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.0629377 -16.6208153 -10.9944330 -1.7804770 0.7504820 0.1750364 in kB -14.5204333 -26.6294936 -17.6150313 -2.8526398 1.2024053 0.2804393 external PRESSURE = -19.5883194 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 ----------------------------------------------------------------------------------------------- 0.149E+02 -.429E+02 -.832E+01 -.154E+02 0.413E+02 0.856E+01 0.562E+00 0.110E+01 -.239E+00 0.935E-04 0.122E-04 -.516E-04 0.266E+02 -.684E+00 -.178E+02 -.294E+02 -.358E+00 0.188E+02 0.362E+01 0.301E+01 -.120E+01 -.107E-04 0.496E-04 -.730E-04 0.708E+02 -.115E+02 -.459E+02 -.843E+02 0.940E+01 0.522E+02 0.129E+02 0.377E+00 -.613E+01 -.476E-04 0.606E-04 -.331E-04 0.133E+02 -.219E+03 0.327E+03 -.919E+01 0.244E+03 -.369E+03 -.410E+01 -.251E+02 0.427E+02 0.104E-03 -.192E-04 0.188E-03 -.170E+03 -.209E+03 -.295E+03 0.197E+03 0.233E+03 0.329E+03 -.266E+02 -.240E+02 -.346E+02 -.861E-05 -.120E-03 -.474E-03 0.370E+03 -.106E+03 -.118E+03 -.418E+03 0.104E+03 0.132E+03 0.479E+02 0.243E+01 -.141E+02 0.282E-03 -.394E-03 -.165E-03 0.364E+03 0.473E+02 -.186E+03 -.410E+03 -.396E+02 0.208E+03 0.452E+02 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5.44207 0.100279 -0.541873 0.002082 2.85051 4.20416 5.42288 0.834766 1.961159 -0.154352 3.52428 5.91900 5.27628 -0.620612 -1.747349 0.184579 3.12768 8.37173 4.08087 0.025809 -0.042658 0.071221 3.84225 8.33904 6.53908 0.007968 0.020392 -0.052519 1.48065 7.48537 5.88734 -0.118529 0.063158 0.028563 1.45220 4.45030 6.08788 -0.660678 0.170356 0.130208 3.62525 3.19621 6.36103 0.386447 0.194189 0.003173 4.88638 5.96372 4.78737 -0.078643 -0.057052 0.038775 2.68786 3.49968 4.01803 -0.044396 0.062584 -0.210499 5.31020 3.36293 3.86552 0.074818 -0.082130 -0.041845 6.45990 3.36830 4.70436 0.092771 -0.000775 0.000613 ----------------------------------------------------------------------------------- total drift: 0.015952 0.029619 -0.018791 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.5023587745 eV energy without entropy= -59.5139552459 energy(sigma->0) = -59.50622426 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.624 0.951 0.507 2.081 2 0.619 0.928 0.493 2.040 3 0.975 2.051 0.019 3.045 4 1.475 3.748 0.006 5.229 5 1.475 3.748 0.006 5.229 6 1.475 3.750 0.006 5.231 7 1.475 3.756 0.006 5.237 8 1.476 3.748 0.006 5.230 9 1.491 3.642 0.010 5.142 10 1.476 3.749 0.006 5.231 11 1.510 3.541 0.011 5.061 12 1.510 3.537 0.010 5.057 -------------------------------------------------- tot 15.58 37.15 1.09 53.81 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): 157.518 User time (sec): 156.070 System time (sec): 1.448 Elapsed time (sec): 157.633 Maximum memory used (kb): 910332. Average memory used (kb): N/A Minor page faults: 163536 Major page faults: 0 Voluntary context switches: 2272