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 02:41:48 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 0.302 0.744 0.542- 6 1.58 5 1.58 4 1.58 3 1.73 2 0.295 0.425 0.534- 7 1.59 8 1.59 10 1.60 3 1.73 3 0.364 0.584 0.527- 9 1.44 1 1.73 2 1.73 4 0.318 0.820 0.404- 1 1.58 5 0.384 0.823 0.652- 1 1.58 6 0.150 0.740 0.583- 1 1.58 7 0.160 0.458 0.610- 2 1.59 8 0.378 0.321 0.621- 2 1.59 9 0.503 0.604 0.494- 3 1.44 10 0.251 0.360 0.395- 2 1.60 11 0.506 0.365 0.399- 12 1.43 12 0.613 0.330 0.486- 11 1.43 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.302309690 0.744494690 0.541888340 0.295375570 0.424679830 0.533980290 0.363932750 0.583823030 0.527049550 0.317980580 0.820162720 0.403596720 0.384274480 0.822646140 0.652303460 0.149541230 0.739863350 0.582513850 0.159755340 0.457651630 0.609985390 0.378250010 0.320678320 0.621302410 0.503118960 0.603783300 0.494497720 0.250685900 0.359727630 0.395144660 0.505877190 0.364903500 0.398631340 0.613302050 0.330337670 0.486376990 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) 0.30230969 0.74449469 0.54188834 0.29537557 0.42467983 0.53398029 0.36393275 0.58382303 0.52704955 0.31798058 0.82016272 0.40359672 0.38427448 0.82264614 0.65230346 0.14954123 0.73986335 0.58251385 0.15975534 0.45765163 0.60998539 0.37825001 0.32067832 0.62130241 0.50311896 0.60378330 0.49449772 0.25068590 0.35972763 0.39514466 0.50587719 0.36490350 0.39863134 0.61330205 0.33033767 0.48637699 position of ions in cartesian coordinates (Angst): 3.02309690 7.44494690 5.41888340 2.95375570 4.24679830 5.33980290 3.63932750 5.83823030 5.27049550 3.17980580 8.20162720 4.03596720 3.84274480 8.22646140 6.52303460 1.49541230 7.39863350 5.82513850 1.59755340 4.57651630 6.09985390 3.78250010 3.20678320 6.21302410 5.03118960 6.03783300 4.94497720 2.50685900 3.59727630 3.95144660 5.05877190 3.64903500 3.98631340 6.13302050 3.30337670 4.86376990 -------------------------------------------------------------------------------------------------------- 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 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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 2270 Maximum index for augmentation-charges 4062 (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 : 904 total energy-change (2. order) : 0.8037374E+03 (-0.2580480E+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 = 1799.67245388 -Hartree energ DENC = -7301.75357865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.56142796 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00004531 eigenvalues EBANDS = -442.55673938 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 803.73738715 eV energy without entropy = 803.73743247 energy(sigma->0) = 803.73740226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.6956098E+03 (-0.6788471E+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 = 1799.67245388 -Hartree energ DENC = -7301.75357865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.56142796 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00534612 eigenvalues EBANDS = -1138.16118894 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.12763678 eV energy without entropy = 108.13298290 energy(sigma->0) = 108.12941882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.1676639E+03 (-0.1668468E+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 = 1799.67245388 -Hartree energ DENC = -7301.75357865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.56142796 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1305.83193203 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53631071 eV energy without entropy = -59.53776018 energy(sigma->0) = -59.53679387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5322997E+01 (-0.5307095E+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 = 1799.67245388 -Hartree energ DENC = -7301.75357865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.56142796 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01321537 eigenvalues EBANDS = -1311.16669535 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.85930814 eV energy without entropy = -64.87252351 energy(sigma->0) = -64.86371326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 857 total energy-change (2. order) :-0.6181518E-01 (-0.6168291E-01) number of electron 76.0000232 magnetization augmentation part 11.8786823 magnetization Broyden mixing: rms(total) = 0.20550E+01 rms(broyden)= 0.20461E+01 rms(prec ) = 0.23449E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1799.67245388 -Hartree energ DENC = -7301.75357865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.56142796 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01323137 eigenvalues EBANDS = -1311.22852653 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.92112332 eV energy without entropy = -64.93435469 energy(sigma->0) = -64.92553378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.5168652E+01 (-0.1778446E+01) number of electron 76.0000209 magnetization augmentation part 11.1985544 magnetization Broyden mixing: rms(total) = 0.10774E+01 rms(broyden)= 0.10767E+01 rms(prec ) = 0.11395E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 1.3542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1799.67245388 -Hartree energ DENC = -7387.79454324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.39176700 PAW double counting = 6508.71717473 -6522.80841114 entropy T*S EENTRO = 0.01159714 eigenvalues EBANDS = -1223.67501348 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.75247132 eV energy without entropy = -59.76406847 energy(sigma->0) = -59.75633704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) : 0.2668151E+00 (-0.1271547E+00) number of electron 76.0000207 magnetization augmentation part 11.1510205 magnetization Broyden mixing: rms(total) = 0.42227E+00 rms(broyden)= 0.42220E+00 rms(prec ) = 0.45675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4295 1.1036 1.7555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1799.67245388 -Hartree energ DENC = -7402.46426147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46107108 PAW double counting = 7982.51563341 -7995.57127891 entropy T*S EENTRO = 0.01159638 eigenvalues EBANDS = -1210.84337444 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48565627 eV energy without entropy = -59.49725265 energy(sigma->0) = -59.48952173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2077629E-01 (-0.1782071E-01) number of electron 76.0000209 magnetization augmentation part 11.1570475 magnetization Broyden mixing: rms(total) = 0.12605E+00 rms(broyden)= 0.12602E+00 rms(prec ) = 0.14280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5124 2.3048 1.1162 1.1162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1799.67245388 -Hartree energ DENC = -7408.85397303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90862625 PAW double counting = 8791.09833010 -8803.51938634 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1205.51503107 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46487998 eV energy without entropy = -59.47647643 energy(sigma->0) = -59.46874546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.5247731E-02 (-0.2404808E-02) number of electron 76.0000208 magnetization augmentation part 11.1546016 magnetization Broyden mixing: rms(total) = 0.34969E-01 rms(broyden)= 0.34892E-01 rms(prec ) = 0.42444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 2.3848 1.4485 0.9990 0.9280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1799.67245388 -Hartree energ DENC = -7413.22965361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18255110 PAW double counting = 9069.53098822 -9081.72705586 entropy T*S EENTRO = 0.01160044 eigenvalues EBANDS = -1201.64351568 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47012771 eV energy without entropy = -59.48172815 energy(sigma->0) = -59.47399453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1953411E-02 (-0.5793023E-03) number of electron 76.0000207 magnetization augmentation part 11.1528802 magnetization Broyden mixing: rms(total) = 0.17840E-01 rms(broyden)= 0.17834E-01 rms(prec ) = 0.23617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 2.3995 1.7637 1.0112 1.0112 0.9681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1799.67245388 -Hartree energ DENC = -7414.42410562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23353102 PAW double counting = 9066.20484939 -9078.37225328 entropy T*S EENTRO = 0.01160615 eigenvalues EBANDS = -1200.53066645 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47208112 eV energy without entropy = -59.48368727 energy(sigma->0) = -59.47594984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 783 total energy-change (2. order) :-0.1493704E-02 (-0.1297439E-03) number of electron 76.0000208 magnetization augmentation part 11.1540156 magnetization Broyden mixing: rms(total) = 0.67082E-02 rms(broyden)= 0.66985E-02 rms(prec ) = 0.12177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 2.4025 2.1055 1.1283 0.9870 1.0023 1.0023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1799.67245388 -Hartree energ DENC = -7415.00326988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24346480 PAW double counting = 9046.93125518 -9059.08823297 entropy T*S EENTRO = 0.01161308 eigenvalues EBANDS = -1199.97336270 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47357483 eV energy without entropy = -59.48518790 energy(sigma->0) = -59.47744585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1295552E-02 (-0.2455840E-04) number of electron 76.0000208 magnetization augmentation part 11.1536532 magnetization Broyden mixing: rms(total) = 0.29936E-02 rms(broyden)= 0.29916E-02 rms(prec ) = 0.75266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5165 2.7064 2.4891 1.4564 1.0793 0.9372 0.9734 0.9734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1799.67245388 -Hartree energ DENC = -7415.57768507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25877845 PAW double counting = 9038.29686410 -9050.45441414 entropy T*S EENTRO = 0.01162345 eigenvalues EBANDS = -1199.41499483 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47487038 eV energy without entropy = -59.48649383 energy(sigma->0) = -59.47874486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.1373624E-02 (-0.1916415E-04) number of electron 76.0000208 magnetization augmentation part 11.1533904 magnetization Broyden mixing: rms(total) = 0.22274E-02 rms(broyden)= 0.22264E-02 rms(prec ) = 0.46212E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5045 2.8558 2.4139 1.7825 0.9932 0.9932 1.1557 0.9646 0.8772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1799.67245388 -Hartree energ DENC = -7416.14110729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26927851 PAW double counting = 9031.21865517 -9043.37696475 entropy T*S EENTRO = 0.01163566 eigenvalues EBANDS = -1198.86269898 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47624400 eV energy without entropy = -59.48787966 energy(sigma->0) = -59.48012256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.8063951E-03 (-0.1035458E-04) number of electron 76.0000208 magnetization augmentation part 11.1533770 magnetization Broyden mixing: rms(total) = 0.13865E-02 rms(broyden)= 0.13857E-02 rms(prec ) = 0.29760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5325 3.0296 2.3083 2.3083 1.2573 0.9693 0.9693 1.0443 1.0443 0.8618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1799.67245388 -Hartree energ DENC = -7416.40358133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27153569 PAW double counting = 9034.44492811 -9046.60192797 entropy T*S EENTRO = 0.01164331 eigenvalues EBANDS = -1198.60460589 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47705040 eV energy without entropy = -59.48869371 energy(sigma->0) = -59.48093150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.5596085E-03 (-0.5261372E-05) number of electron 76.0000208 magnetization augmentation part 11.1533958 magnetization Broyden mixing: rms(total) = 0.70608E-03 rms(broyden)= 0.70424E-03 rms(prec ) = 0.15100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6919 4.3552 2.6509 2.3365 1.6630 0.9658 0.9658 1.0835 1.0313 1.0313 0.8355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1799.67245388 -Hartree energ DENC = -7416.64456347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27281968 PAW double counting = 9037.15635038 -9049.31247314 entropy T*S EENTRO = 0.01165066 eigenvalues EBANDS = -1198.36635179 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47761001 eV energy without entropy = -59.48926067 energy(sigma->0) = -59.48149356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.1833725E-03 (-0.1644414E-05) number of electron 76.0000208 magnetization augmentation part 11.1534200 magnetization Broyden mixing: rms(total) = 0.47017E-03 rms(broyden)= 0.46996E-03 rms(prec ) = 0.93805E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7340 4.9266 2.7591 2.3844 1.8948 0.9656 0.9656 1.2056 1.0763 1.0763 0.8450 0.9751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1799.67245388 -Hartree energ DENC = -7416.74924313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27290030 PAW double counting = 9036.97443939 -9049.13066213 entropy T*S EENTRO = 0.01165367 eigenvalues EBANDS = -1198.26183915 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47779338 eV energy without entropy = -59.48944705 energy(sigma->0) = -59.48167794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.1560345E-03 (-0.1155018E-05) number of electron 76.0000208 magnetization augmentation part 11.1533899 magnetization Broyden mixing: rms(total) = 0.27187E-03 rms(broyden)= 0.27152E-03 rms(prec ) = 0.51856E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8436 5.9486 2.8040 2.3750 2.3750 1.5764 0.9601 0.9601 1.2169 1.0380 1.0380 0.8570 0.9736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1799.67245388 -Hartree energ DENC = -7416.78804753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27294088 PAW double counting = 9036.96072001 -9049.11739911 entropy T*S EENTRO = 0.01165393 eigenvalues EBANDS = -1198.22277527 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47794942 eV energy without entropy = -59.48960335 energy(sigma->0) = -59.48183406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.7542069E-04 (-0.4883787E-06) number of electron 76.0000208 magnetization augmentation part 11.1533896 magnetization Broyden mixing: rms(total) = 0.15836E-03 rms(broyden)= 0.15826E-03 rms(prec ) = 0.28250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9557 6.7968 3.1468 2.8861 2.4956 1.7318 1.2855 1.2855 0.9637 0.9637 1.0541 1.0541 0.8675 0.8925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1799.67245388 -Hartree energ DENC = -7416.80204077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27289900 PAW double counting = 9036.55877222 -9048.71561242 entropy T*S EENTRO = 0.01165387 eigenvalues EBANDS = -1198.20865441 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47802484 eV energy without entropy = -59.48967871 energy(sigma->0) = -59.48190946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.4009984E-04 (-0.2960871E-06) number of electron 76.0000208 magnetization augmentation part 11.1533993 magnetization Broyden mixing: rms(total) = 0.10901E-03 rms(broyden)= 0.10893E-03 rms(prec ) = 0.14668E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9389 7.1177 3.6535 2.6234 2.3478 1.9350 1.2965 1.2965 0.9658 0.9658 1.0788 1.0788 1.0328 0.8761 0.8761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1799.67245388 -Hartree energ DENC = -7416.80560831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27274704 PAW double counting = 9036.42158185 -9048.57831429 entropy T*S EENTRO = 0.01165373 eigenvalues EBANDS = -1198.20508262 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47806494 eV energy without entropy = -59.48971866 energy(sigma->0) = -59.48194951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.7449476E-05 (-0.6708744E-07) number of electron 76.0000208 magnetization augmentation part 11.1533993 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1799.67245388 -Hartree energ DENC = -7416.80696202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27277612 PAW double counting = 9036.66161653 -9048.81831148 entropy T*S EENTRO = 0.01165372 eigenvalues EBANDS = -1198.20380292 atomic energy EATOM = 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157.11275 151.05446 1.79293 1.99509 -4.85451 Kinetic 1577.39328 1655.84089 1637.14236 8.31429 9.55000 -19.80598 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.8415063 -11.3724541 -11.1578455 -0.5638290 0.2015311 -0.6224404 in kB -15.7678383 -18.2206881 -17.8768472 -0.9033541 0.3228885 -0.9972599 external PRESSURE = -17.2884578 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 ----------------------------------------------------------------------------------------------- 0.266E+02 -.567E+02 -.103E+02 -.265E+02 0.553E+02 0.102E+02 -.117E+00 0.133E+01 0.405E-01 0.108E-03 -.137E-03 -.567E-04 0.426E+02 0.292E+02 -.140E+02 -.446E+02 -.273E+02 0.158E+02 0.184E+01 -.190E+01 -.152E+01 -.733E-05 0.895E-04 -.154E-03 0.617E+02 -.190E+02 -.337E+02 -.744E+02 0.170E+02 0.392E+02 0.126E+02 0.198E+01 -.538E+01 -.413E-03 0.923E-04 0.114E-03 0.130E+02 -.236E+03 0.342E+03 -.799E+01 0.259E+03 -.385E+03 -.497E+01 -.234E+02 0.435E+02 -.340E-04 -.648E-04 0.358E-03 -.158E+03 -.237E+03 -.305E+03 0.184E+03 0.262E+03 0.340E+03 -.260E+02 -.245E+02 -.350E+02 -.594E-04 -.294E-03 -.413E-03 0.382E+03 -.129E+03 -.109E+03 -.431E+03 0.127E+03 0.122E+03 0.486E+02 0.124E+01 -.132E+02 0.468E-03 -.526E-03 -.293E-03 0.369E+03 0.613E+02 -.221E+03 -.411E+03 -.517E+02 0.244E+03 0.420E+02 -.966E+01 -.236E+02 0.208E-04 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-0.018565 2.95376 4.24680 5.33980 -0.142307 0.069050 0.230813 3.63933 5.83823 5.27050 -0.093405 -0.068974 0.060687 3.17981 8.20163 4.03597 0.017819 0.138811 -0.019062 3.84274 8.22646 6.52303 0.042981 0.131650 0.034337 1.49541 7.39863 5.82514 -0.043447 -0.032071 -0.029644 1.59755 4.57652 6.09985 -0.131149 -0.044100 0.051491 3.78250 3.20678 6.21302 -0.208081 0.179450 -0.133888 5.03119 6.03783 4.94498 -0.090969 -0.156673 0.019869 2.50686 3.59728 3.95145 0.239303 0.068406 0.151170 5.05877 3.64903 3.98631 0.320064 -0.266810 -0.197442 6.13302 3.30338 4.86377 0.068666 0.037239 -0.149766 ----------------------------------------------------------------------------------- total drift: 0.011102 0.014111 -0.016076 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.4780723854 eV energy without entropy= -59.4897261017 energy(sigma->0) = -59.48195696 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.960 0.514 2.101 2 0.621 0.940 0.496 2.057 3 0.975 2.096 0.020 3.091 4 1.475 3.750 0.006 5.231 5 1.475 3.751 0.006 5.231 6 1.475 3.749 0.006 5.231 7 1.475 3.751 0.006 5.232 8 1.475 3.747 0.006 5.228 9 1.492 3.640 0.010 5.142 10 1.476 3.744 0.006 5.225 11 1.510 3.544 0.010 5.064 12 1.512 3.530 0.010 5.052 -------------------------------------------------- tot 15.59 37.20 1.10 53.89 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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): 171.715 User time (sec): 170.863 System time (sec): 0.852 Elapsed time (sec): 172.190 Maximum memory used (kb): 913376. Average memory used (kb): N/A Minor page faults: 154125 Major page faults: 0 Voluntary context switches: 5163