vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 03:44:31 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 0.303 0.745 0.540- 5 1.58 6 1.58 4 1.58 3 1.73 2 0.295 0.427 0.536- 7 1.59 8 1.59 10 1.60 3 1.73 3 0.366 0.585 0.527- 9 1.44 1 1.73 2 1.73 4 0.318 0.824 0.403- 1 1.58 5 0.382 0.824 0.651- 1 1.58 6 0.149 0.739 0.578- 1 1.58 7 0.160 0.461 0.611- 2 1.59 8 0.374 0.320 0.624- 2 1.59 9 0.507 0.599 0.503- 3 1.44 10 0.252 0.362 0.396- 2 1.60 11 0.503 0.357 0.398- 12 1.43 12 0.616 0.330 0.480- 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) 0.302699330 0.745247320 0.540033580 0.295278900 0.426670710 0.535728170 0.365682480 0.584757110 0.526882910 0.317710880 0.823843860 0.403325980 0.382433280 0.824287680 0.651305870 0.149313180 0.738833040 0.578189660 0.159628990 0.461273320 0.610533640 0.373644530 0.320419710 0.624043270 0.506727330 0.598598950 0.503249980 0.252182950 0.362262260 0.396317340 0.502733640 0.356647820 0.397595170 0.616368230 0.329910040 0.480065150 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) 0.30269933 0.74524732 0.54003358 0.29527890 0.42667071 0.53572817 0.36568248 0.58475711 0.52688291 0.31771088 0.82384386 0.40332598 0.38243328 0.82428768 0.65130587 0.14931318 0.73883304 0.57818966 0.15962899 0.46127332 0.61053364 0.37364453 0.32041971 0.62404327 0.50672733 0.59859895 0.50324998 0.25218295 0.36226226 0.39631734 0.50273364 0.35664782 0.39759517 0.61636823 0.32991004 0.48006515 position of ions in cartesian coordinates (Angst): 3.02699330 7.45247320 5.40033580 2.95278900 4.26670710 5.35728170 3.65682480 5.84757110 5.26882910 3.17710880 8.23843860 4.03325980 3.82433280 8.24287680 6.51305870 1.49313180 7.38833040 5.78189660 1.59628990 4.61273320 6.10533640 3.73644530 3.20419710 6.24043270 5.06727330 5.98598950 5.03249980 2.52182950 3.62262260 3.96317340 5.02733640 3.56647820 3.97595170 6.16368230 3.29910040 4.80065150 -------------------------------------------------------------------------------------------------------- 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 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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 2275 Maximum index for augmentation-charges 4060 (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) : 0.8028444E+03 (-0.2581633E+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 = 1783.48244336 -Hartree energ DENC = -7285.14614172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57245585 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00848563 eigenvalues EBANDS = -443.88669085 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 802.84442093 eV energy without entropy = 802.83593530 energy(sigma->0) = 802.84159238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6962685E+03 (-0.6788044E+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 = 1783.48244336 -Hartree energ DENC = -7285.14614172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57245585 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00592121 eigenvalues EBANDS = -1140.15266571 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 106.57588165 eV energy without entropy = 106.56996044 energy(sigma->0) = 106.57390791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1665107E+03 (-0.1660705E+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 = 1783.48244336 -Hartree energ DENC = -7285.14614172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57245585 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1306.65888352 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.93480790 eV energy without entropy = -59.93625738 energy(sigma->0) = -59.93529106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.4958271E+01 (-0.4945435E+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 = 1783.48244336 -Hartree energ DENC = -7285.14614172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57245585 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01283905 eigenvalues EBANDS = -1311.62854424 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.89307904 eV energy without entropy = -64.90591809 energy(sigma->0) = -64.89735872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.5827520E-01 (-0.5816569E-01) number of electron 76.0000203 magnetization augmentation part 11.8820590 magnetization Broyden mixing: rms(total) = 0.20585E+01 rms(broyden)= 0.20492E+01 rms(prec ) = 0.23476E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1783.48244336 -Hartree energ DENC = -7285.14614172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57245585 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01285125 eigenvalues EBANDS = -1311.68683164 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.95135424 eV energy without entropy = -64.96420549 energy(sigma->0) = -64.95563799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.5165834E+01 (-0.1776429E+01) number of electron 76.0000191 magnetization augmentation part 11.2018555 magnetization Broyden mixing: rms(total) = 0.10825E+01 rms(broyden)= 0.10818E+01 rms(prec ) = 0.11441E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3552 1.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1783.48244336 -Hartree energ DENC = -7371.40020442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.41386298 PAW double counting = 6514.50937400 -6528.60991521 entropy T*S EENTRO = 0.01159647 eigenvalues EBANDS = -1223.92518094 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.78551996 eV energy without entropy = -59.79711643 energy(sigma->0) = -59.78938545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) : 0.2664991E+00 (-0.1242522E+00) number of electron 76.0000191 magnetization augmentation part 11.1540613 magnetization Broyden mixing: rms(total) = 0.42091E+00 rms(broyden)= 0.42084E+00 rms(prec ) = 0.45524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4219 1.1009 1.7429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1783.48244336 -Hartree energ DENC = -7386.07611124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48526814 PAW double counting = 8003.97985116 -8017.05176946 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1211.08280291 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51902083 eV energy without entropy = -59.53061717 energy(sigma->0) = -59.52288627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1879990E-01 (-0.1707856E-01) number of electron 76.0000192 magnetization augmentation part 11.1590182 magnetization Broyden mixing: rms(total) = 0.12828E+00 rms(broyden)= 0.12825E+00 rms(prec ) = 0.14479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5144 2.3128 1.1152 1.1152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1783.48244336 -Hartree energ DENC = -7392.46142087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93391214 PAW double counting = 8805.38491213 -8817.82978959 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1205.75437825 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50022093 eV energy without entropy = -59.51181730 energy(sigma->0) = -59.50408638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 923 total energy-change (2. order) :-0.5825027E-02 (-0.2293954E-02) number of electron 76.0000191 magnetization augmentation part 11.1572192 magnetization Broyden mixing: rms(total) = 0.34484E-01 rms(broyden)= 0.34403E-01 rms(prec ) = 0.41669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4400 2.3879 1.4403 1.0055 0.9264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1783.48244336 -Hartree energ DENC = -7396.83140776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21034419 PAW double counting = 9096.21002101 -9108.41725543 entropy T*S EENTRO = 0.01159697 eigenvalues EBANDS = -1201.90429208 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50604595 eV energy without entropy = -59.51764293 energy(sigma->0) = -59.50991161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1972935E-02 (-0.5589542E-03) number of electron 76.0000191 magnetization augmentation part 11.1553820 magnetization Broyden mixing: rms(total) = 0.17715E-01 rms(broyden)= 0.17709E-01 rms(prec ) = 0.23259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4335 2.3984 1.7671 1.0186 1.0186 0.9650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1783.48244336 -Hartree energ DENC = -7398.00342178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26091333 PAW double counting = 9091.57584707 -9103.75570643 entropy T*S EENTRO = 0.01159790 eigenvalues EBANDS = -1200.81219613 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50801889 eV energy without entropy = -59.51961679 energy(sigma->0) = -59.51188486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) :-0.1553255E-02 (-0.1273456E-03) number of electron 76.0000191 magnetization augmentation part 11.1564344 magnetization Broyden mixing: rms(total) = 0.66087E-02 rms(broyden)= 0.65983E-02 rms(prec ) = 0.11887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 2.4029 2.1118 1.1284 0.9837 1.0046 1.0046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1783.48244336 -Hartree energ DENC = -7398.57330932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27076795 PAW double counting = 9071.25879519 -9083.42848865 entropy T*S EENTRO = 0.01159896 eigenvalues EBANDS = -1200.26388343 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.50957214 eV energy without entropy = -59.52117111 energy(sigma->0) = -59.51343846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1270453E-02 (-0.2282807E-04) number of electron 76.0000191 magnetization augmentation part 11.1560510 magnetization Broyden mixing: rms(total) = 0.29626E-02 rms(broyden)= 0.29603E-02 rms(prec ) = 0.73489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5174 2.6870 2.5014 1.4692 1.0804 0.9350 0.9744 0.9744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1783.48244336 -Hartree energ DENC = -7399.12693883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.28578042 PAW double counting = 9062.75758313 -9074.92765284 entropy T*S EENTRO = 0.01160058 eigenvalues EBANDS = -1199.72616220 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51084260 eV energy without entropy = -59.52244318 energy(sigma->0) = -59.51470946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1362711E-02 (-0.1876491E-04) number of electron 76.0000191 magnetization augmentation part 11.1558042 magnetization Broyden mixing: rms(total) = 0.22128E-02 rms(broyden)= 0.22117E-02 rms(prec ) = 0.45286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 2.8450 2.4214 1.7687 0.9976 0.9976 1.1498 0.9619 0.8669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1783.48244336 -Hartree energ DENC = -7399.66950465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29579399 PAW double counting = 9055.78557080 -9067.95622837 entropy T*S EENTRO = 0.01160254 eigenvalues EBANDS = -1199.19438676 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51220531 eV energy without entropy = -59.52380784 energy(sigma->0) = -59.51607282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.7687906E-03 (-0.9756606E-05) number of electron 76.0000191 magnetization augmentation part 11.1558052 magnetization Broyden mixing: rms(total) = 0.13997E-02 rms(broyden)= 0.13988E-02 rms(prec ) = 0.29598E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5268 3.0104 2.3457 2.2343 1.2356 0.9726 0.9726 1.0552 1.0552 0.8598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1783.48244336 -Hartree energ DENC = -7399.91720710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29784600 PAW double counting = 9058.90988881 -9071.07930814 entropy T*S EENTRO = 0.01160375 eigenvalues EBANDS = -1198.95074455 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51297410 eV energy without entropy = -59.52457784 energy(sigma->0) = -59.51684201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.5531112E-03 (-0.5236847E-05) number of electron 76.0000191 magnetization augmentation part 11.1557869 magnetization Broyden mixing: rms(total) = 0.69489E-03 rms(broyden)= 0.69282E-03 rms(prec ) = 0.14916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6772 4.2338 2.6403 2.3413 1.6475 0.9695 0.9695 1.0576 1.0576 1.0148 0.8401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1783.48244336 -Hartree energ DENC = -7400.15735637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29934583 PAW double counting = 9061.72510294 -9073.89378120 entropy T*S EENTRO = 0.01160503 eigenvalues EBANDS = -1198.71339059 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51352721 eV energy without entropy = -59.52513224 energy(sigma->0) = -59.51739555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1784526E-03 (-0.1625777E-05) number of electron 76.0000191 magnetization augmentation part 11.1558218 magnetization Broyden mixing: rms(total) = 0.47760E-03 rms(broyden)= 0.47738E-03 rms(prec ) = 0.93330E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7418 4.9594 2.7367 2.3854 1.9231 0.9680 0.9680 1.2500 1.0870 1.0870 0.8528 0.9429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1783.48244336 -Hartree energ DENC = -7400.25982100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29932388 PAW double counting = 9061.56693957 -9073.73559406 entropy T*S EENTRO = 0.01160555 eigenvalues EBANDS = -1198.61110674 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51370566 eV energy without entropy = -59.52531121 energy(sigma->0) = -59.51757418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1444132E-03 (-0.1096003E-05) number of electron 76.0000191 magnetization augmentation part 11.1558017 magnetization Broyden mixing: rms(total) = 0.25483E-03 rms(broyden)= 0.25451E-03 rms(prec ) = 0.51046E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8222 5.8615 2.8086 2.2944 2.2944 1.5058 0.9638 0.9638 1.2244 1.0591 1.0591 0.8595 0.9726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1783.48244336 -Hartree energ DENC = -7400.30011686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29934066 PAW double counting = 9061.42458826 -9073.59364965 entropy T*S EENTRO = 0.01160561 eigenvalues EBANDS = -1198.57056525 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51385007 eV energy without entropy = -59.52545568 energy(sigma->0) = -59.51771861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) :-0.7169075E-04 (-0.4359797E-06) number of electron 76.0000191 magnetization augmentation part 11.1558015 magnetization Broyden mixing: rms(total) = 0.14116E-03 rms(broyden)= 0.14107E-03 rms(prec ) = 0.27837E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9438 6.7763 3.1469 2.8102 2.4788 1.7492 0.9665 0.9665 1.2352 1.2352 1.1110 1.0277 0.8826 0.8826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1783.48244336 -Hartree energ DENC = -7400.31318874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29926606 PAW double counting = 9061.09379514 -9073.26300615 entropy T*S EENTRO = 0.01160560 eigenvalues EBANDS = -1198.55734082 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51392177 eV energy without entropy = -59.52552737 energy(sigma->0) = -59.51779030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.4144875E-04 (-0.3001469E-06) number of electron 76.0000191 magnetization augmentation part 11.1558064 magnetization Broyden mixing: rms(total) = 0.10970E-03 rms(broyden)= 0.10962E-03 rms(prec ) = 0.15145E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9264 7.0583 3.5970 2.5948 2.3124 1.8988 1.3019 1.3019 0.9694 0.9694 1.0961 1.0961 1.0266 0.8737 0.8737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1783.48244336 -Hartree energ DENC = -7400.31869328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29918562 PAW double counting = 9060.99705347 -9073.16619523 entropy T*S EENTRO = 0.01160558 eigenvalues EBANDS = -1198.55186653 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.51396321 eV energy without entropy = -59.52556879 energy(sigma->0) = -59.51783174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8817164E-05 (-0.6855791E-07) number of electron 76.0000191 magnetization augmentation part 11.1558064 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1783.48244336 -Hartree energ DENC = -7400.32024490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.29921447 PAW double counting = 9061.23758386 -9073.40670020 entropy T*S EENTRO = 0.01160558 eigenvalues EBANDS = -1198.55037798 atomic energy EATOM = 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142.97787 157.35354 151.78135 1.58279 1.43338 -5.11639 Kinetic 1572.39328 1656.73624 1641.69602 7.83498 7.06541 -22.38617 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.3787239 -11.5209790 -11.0292921 -0.3054847 0.2884952 -0.4095971 in kB -15.0263788 -18.4586513 -17.6708817 -0.4894407 0.4622205 -0.6562472 external PRESSURE = -17.0519706 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 ----------------------------------------------------------------------------------------------- 0.212E+02 -.534E+02 -.507E+01 -.211E+02 0.524E+02 0.521E+01 -.104E+00 0.101E+01 -.134E+00 0.485E-04 -.860E-04 -.554E-04 0.390E+02 0.269E+02 -.158E+02 -.411E+02 -.250E+02 0.175E+02 0.192E+01 -.189E+01 -.150E+01 -.309E-04 0.102E-03 -.110E-03 0.593E+02 -.272E+02 -.207E+02 -.725E+02 0.257E+02 0.244E+02 0.131E+02 0.138E+01 -.357E+01 -.318E-03 0.462E-04 0.698E-04 0.735E+01 -.232E+03 0.340E+03 -.269E+01 0.256E+03 -.383E+03 -.459E+01 -.246E+02 0.429E+02 -.294E-04 -.592E-04 0.290E-03 -.154E+03 -.237E+03 -.304E+03 0.179E+03 0.262E+03 0.340E+03 -.253E+02 -.249E+02 -.353E+02 -.456E-04 -.276E-03 -.402E-03 0.383E+03 -.128E+03 -.100E+03 -.432E+03 0.126E+03 0.113E+03 0.488E+02 0.170E+01 -.124E+02 0.357E-03 -.514E-03 -.281E-03 0.370E+03 0.584E+02 -.220E+03 -.412E+03 -.482E+02 0.244E+03 0.421E+02 -.102E+02 -.234E+02 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0.010284 0.008782 2.95279 4.26671 5.35728 -0.234204 0.031726 0.207776 3.65682 5.84757 5.26883 -0.137859 -0.105626 0.100354 3.17711 8.23844 4.03326 0.073617 0.055406 -0.064318 3.82433 8.24288 6.51306 0.081153 0.128557 0.077774 1.49313 7.38833 5.78190 -0.021834 -0.045554 0.000509 1.59629 4.61273 6.10534 -0.222958 -0.068591 0.038697 3.73645 3.20420 6.24043 -0.031243 0.201372 -0.123166 5.06727 5.98599 5.03250 -0.004624 -0.071920 -0.061980 2.52183 3.62262 3.96317 0.163585 0.034407 0.084510 5.02734 3.56648 3.97595 0.276581 -0.177863 -0.171834 6.16368 3.29910 4.80065 0.067341 0.007801 -0.097104 ----------------------------------------------------------------------------------- total drift: 0.007330 0.014408 -0.015748 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.5139720311 eV energy without entropy= -59.5255776108 energy(sigma->0) = -59.51784056 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.513 2.100 2 0.622 0.944 0.499 2.066 3 0.974 2.100 0.021 3.094 4 1.475 3.750 0.006 5.231 5 1.475 3.751 0.006 5.232 6 1.475 3.749 0.006 5.231 7 1.475 3.752 0.006 5.233 8 1.475 3.748 0.006 5.229 9 1.491 3.641 0.010 5.143 10 1.476 3.745 0.006 5.226 11 1.510 3.543 0.010 5.064 12 1.511 3.531 0.010 5.052 -------------------------------------------------- tot 15.59 37.22 1.10 53.90 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 172.315 User time (sec): 171.395 System time (sec): 0.920 Elapsed time (sec): 173.029 Maximum memory used (kb): 903948. Average memory used (kb): N/A Minor page faults: 159554 Major page faults: 0 Voluntary context switches: 4989