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 03:27:17 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 0.309 0.764 0.535- 4 1.57 5 1.58 6 1.59 3 1.90 2 0.345 0.334 0.520- 8 1.59 10 1.60 7 1.63 12 1.66 11 2.09 3 0.424 0.613 0.540- 9 1.39 11 1.61 1 1.90 4 0.318 0.833 0.395- 1 1.57 5 0.374 0.850 0.651- 1 1.58 6 0.158 0.731 0.573- 1 1.59 7 0.243 0.447 0.579- 2 1.63 8 0.343 0.235 0.644- 2 1.59 9 0.540 0.671 0.493- 3 1.39 10 0.259 0.274 0.400- 2 1.60 11 0.402 0.508 0.419- 3 1.61 2 2.09 12 0.509 0.314 0.499- 2 1.66 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) 0.308842220 0.763671610 0.535205570 0.345492040 0.334177700 0.519779190 0.423728100 0.612630350 0.539932050 0.318064300 0.833012010 0.394981930 0.373981960 0.849501550 0.651139810 0.158043120 0.731471640 0.572868990 0.242831390 0.446638300 0.578733480 0.342601450 0.234840900 0.644347030 0.540401180 0.670539900 0.492641140 0.259120820 0.274016380 0.399614370 0.402050600 0.508190930 0.419140950 0.509246560 0.314060490 0.498886260 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) 0.30884222 0.76367161 0.53520557 0.34549204 0.33417770 0.51977919 0.42372810 0.61263035 0.53993205 0.31806430 0.83301201 0.39498193 0.37398196 0.84950155 0.65113981 0.15804312 0.73147164 0.57286899 0.24283139 0.44663830 0.57873348 0.34260145 0.23484090 0.64434703 0.54040118 0.67053990 0.49264114 0.25912082 0.27401638 0.39961437 0.40205060 0.50819093 0.41914095 0.50924656 0.31406049 0.49888626 position of ions in cartesian coordinates (Angst): 3.08842220 7.63671610 5.35205570 3.45492040 3.34177700 5.19779190 4.23728100 6.12630350 5.39932050 3.18064300 8.33012010 3.94981930 3.73981960 8.49501550 6.51139810 1.58043120 7.31471640 5.72868990 2.42831390 4.46638300 5.78733480 3.42601450 2.34840900 6.44347030 5.40401180 6.70539900 4.92641140 2.59120820 2.74016380 3.99614370 4.02050600 5.08190930 4.19140950 5.09246560 3.14060490 4.98886260 -------------------------------------------------------------------------------------------------------- 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 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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 2267 Maximum index for augmentation-charges 4059 (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 : 920 total energy-change (2. order) : 0.7896040E+03 (-0.2598376E+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 = 1979.93664077 -Hartree energ DENC = -7480.36736588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50239239 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02058445 eigenvalues EBANDS = -458.30207353 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 789.60404686 eV energy without entropy = 789.58346241 energy(sigma->0) = 789.59718537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6893991E+03 (-0.6725656E+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 = 1979.93664077 -Hartree energ DENC = -7480.36736588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50239239 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00228883 eigenvalues EBANDS = -1147.68285626 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.20496851 eV energy without entropy = 100.20267968 energy(sigma->0) = 100.20420556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 811 total energy-change (2. order) :-0.1628579E+03 (-0.1623861E+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 = 1979.93664077 -Hartree energ DENC = -7480.36736588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50239239 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01272647 eigenvalues EBANDS = -1310.55123329 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.65297089 eV energy without entropy = -62.66569735 energy(sigma->0) = -62.65721304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.4664920E+01 (-0.4640820E+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 = 1979.93664077 -Hartree energ DENC = -7480.36736588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50239239 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159861 eigenvalues EBANDS = -1315.21502570 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.31789115 eV energy without entropy = -67.32948976 energy(sigma->0) = -67.32175735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5532751E-01 (-0.5521269E-01) number of electron 76.0000163 magnetization augmentation part 12.0538977 magnetization Broyden mixing: rms(total) = 0.19177E+01 rms(broyden)= 0.19136E+01 rms(prec ) = 0.22363E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7480.36736588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50239239 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159652 eigenvalues EBANDS = -1315.27035111 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.37321866 eV energy without entropy = -67.38481517 energy(sigma->0) = -67.37708416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.4990664E+01 (-0.1955406E+01) number of electron 76.0000155 magnetization augmentation part 11.1919744 magnetization Broyden mixing: rms(total) = 0.10389E+01 rms(broyden)= 0.10381E+01 rms(prec ) = 0.10991E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2063 1.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7577.96096601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.08050946 PAW double counting = 6461.93864408 -6476.67294464 entropy T*S EENTRO = 0.01159665 eigenvalues EBANDS = -1216.44853901 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.38255492 eV energy without entropy = -62.39415157 energy(sigma->0) = -62.38642047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1960159E+00 (-0.1333952E+00) number of electron 76.0000158 magnetization augmentation part 11.1782122 magnetization Broyden mixing: rms(total) = 0.40562E+00 rms(broyden)= 0.40556E+00 rms(prec ) = 0.45127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 1.0550 1.5208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7586.18560394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75728566 PAW double counting = 7722.05954207 -7735.33879346 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1210.15971048 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.18653901 eV energy without entropy = -62.19813559 energy(sigma->0) = -62.19040454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.4866885E-01 (-0.1356328E-01) number of electron 76.0000158 magnetization augmentation part 11.1728368 magnetization Broyden mixing: rms(total) = 0.15707E+00 rms(broyden)= 0.15703E+00 rms(prec ) = 0.18524E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 2.2131 0.9529 1.1352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7591.69725392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17116612 PAW double counting = 8378.99283344 -8391.49967140 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1205.78568551 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.13787016 eV energy without entropy = -62.14946672 energy(sigma->0) = -62.14173568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1058870E-01 (-0.3556627E-02) number of electron 76.0000158 magnetization augmentation part 11.1733806 magnetization Broyden mixing: rms(total) = 0.37978E-01 rms(broyden)= 0.37935E-01 rms(prec ) = 0.62931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4071 2.3884 1.2946 0.8588 1.0867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7595.20341581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.44209422 PAW double counting = 8727.44077304 -8739.51989388 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1202.96758015 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.12728146 eV energy without entropy = -62.13887802 energy(sigma->0) = -62.13114698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.3334116E-02 (-0.1146126E-02) number of electron 76.0000158 magnetization augmentation part 11.1682589 magnetization Broyden mixing: rms(total) = 0.22856E-01 rms(broyden)= 0.22842E-01 rms(prec ) = 0.40903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4112 2.4523 1.8085 0.9621 0.9621 0.8710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7596.72210328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53520455 PAW double counting = 8758.25686172 -8770.27651572 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1201.59813573 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.12394735 eV energy without entropy = -62.13554391 energy(sigma->0) = -62.12781287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.4575383E-03 (-0.2672848E-03) number of electron 76.0000158 magnetization augmentation part 11.1694358 magnetization Broyden mixing: rms(total) = 0.95395E-02 rms(broyden)= 0.95226E-02 rms(prec ) = 0.25079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4579 2.5358 2.1070 0.9001 1.0930 1.0559 1.0559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7597.03755878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.54394498 PAW double counting = 8722.21791068 -8734.22263779 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1201.30589001 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.12348981 eV energy without entropy = -62.13508637 energy(sigma->0) = -62.12735533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) :-0.1450225E-02 (-0.1803314E-03) number of electron 76.0000158 magnetization augmentation part 11.1692991 magnetization Broyden mixing: rms(total) = 0.71902E-02 rms(broyden)= 0.71847E-02 rms(prec ) = 0.16148E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4778 2.8327 2.3229 1.4610 0.9484 0.9484 0.9155 0.9155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7597.19197526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.54731017 PAW double counting = 8701.57970843 -8713.59040636 entropy T*S EENTRO = 0.01159656 eigenvalues EBANDS = -1201.15031812 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.12494003 eV energy without entropy = -62.13653660 energy(sigma->0) = -62.12880555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.2168410E-02 (-0.9643699E-04) number of electron 76.0000158 magnetization augmentation part 11.1692337 magnetization Broyden mixing: rms(total) = 0.69335E-02 rms(broyden)= 0.69219E-02 rms(prec ) = 0.10813E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6088 3.6399 2.4539 1.8704 1.0871 1.0871 0.9459 0.8932 0.8932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7597.15072241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.54075963 PAW double counting = 8696.64914360 -8708.66399420 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.18303617 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.12710844 eV energy without entropy = -62.13870501 energy(sigma->0) = -62.13097396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1979906E-02 (-0.5552100E-04) number of electron 76.0000158 magnetization augmentation part 11.1686199 magnetization Broyden mixing: rms(total) = 0.35737E-02 rms(broyden)= 0.35717E-02 rms(prec ) = 0.61115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5996 4.0191 2.4620 2.1509 1.0733 1.0733 0.9020 0.9020 0.9811 0.8327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7597.11143190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53760706 PAW double counting = 8704.99040826 -8717.00772660 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.21868630 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.12908835 eV energy without entropy = -62.14068492 energy(sigma->0) = -62.13295387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1242560E-02 (-0.1383430E-04) number of electron 76.0000158 magnetization augmentation part 11.1689613 magnetization Broyden mixing: rms(total) = 0.16246E-02 rms(broyden)= 0.16235E-02 rms(prec ) = 0.35287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7047 4.9077 2.6070 2.2525 1.2365 1.2365 1.0555 1.0555 0.9155 0.8902 0.8902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7597.02469110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53208193 PAW double counting = 8714.00605156 -8726.02046284 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.30405158 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.13033091 eV energy without entropy = -62.14192748 energy(sigma->0) = -62.13419643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.6372008E-03 (-0.3516635E-05) number of electron 76.0000158 magnetization augmentation part 11.1689869 magnetization Broyden mixing: rms(total) = 0.11805E-02 rms(broyden)= 0.11802E-02 rms(prec ) = 0.23167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8594 6.1575 2.9603 2.3659 2.0851 1.0570 1.0570 0.9341 1.0113 1.0113 0.9068 0.9068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7597.01065887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53054542 PAW double counting = 8715.52737395 -8727.54263025 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.31633948 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.13096811 eV energy without entropy = -62.14256468 energy(sigma->0) = -62.13483363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.5509030E-03 (-0.4301783E-05) number of electron 76.0000158 magnetization augmentation part 11.1690529 magnetization Broyden mixing: rms(total) = 0.81282E-03 rms(broyden)= 0.81256E-03 rms(prec ) = 0.11787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9190 6.8958 3.1981 2.4609 2.2137 1.2301 1.2301 1.1062 0.9206 0.9445 0.9445 0.9416 0.9416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7596.99819120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.52970867 PAW double counting = 8716.02927212 -8728.04488191 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.32816780 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.13151901 eV energy without entropy = -62.14311558 energy(sigma->0) = -62.13538453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1728722E-03 (-0.9146420E-06) number of electron 76.0000158 magnetization augmentation part 11.1689695 magnetization Broyden mixing: rms(total) = 0.35086E-03 rms(broyden)= 0.35068E-03 rms(prec ) = 0.53071E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9576 7.2085 3.6366 2.6059 2.2030 1.9504 1.1303 1.0398 1.0398 0.9132 0.9132 0.9244 0.9418 0.9418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7597.00097842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53038503 PAW double counting = 8714.54676483 -8726.56319203 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.32541242 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.13169188 eV energy without entropy = -62.14328845 energy(sigma->0) = -62.13555741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.5976762E-04 (-0.3416280E-06) number of electron 76.0000158 magnetization augmentation part 11.1689810 magnetization Broyden mixing: rms(total) = 0.16493E-03 rms(broyden)= 0.16487E-03 rms(prec ) = 0.25786E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0370 7.8848 4.2136 2.6378 2.3884 1.9953 1.2906 1.2906 1.0718 1.0718 0.9177 0.9412 0.9412 0.9369 0.9369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7596.99625742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53033309 PAW double counting = 8713.93300873 -8725.94934435 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.33023282 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.13175165 eV energy without entropy = -62.14334822 energy(sigma->0) = -62.13561717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.2736270E-04 (-0.1716087E-06) number of electron 76.0000158 magnetization augmentation part 11.1690056 magnetization Broyden mixing: rms(total) = 0.13204E-03 rms(broyden)= 0.13191E-03 rms(prec ) = 0.17576E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0519 8.1462 4.5162 2.9226 2.4858 1.9947 1.7931 1.1099 1.1099 1.1040 0.9251 0.9251 1.0135 0.9045 0.9139 0.9139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7596.99314691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53018616 PAW double counting = 8713.77723905 -8725.79345038 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.33334806 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.13177901 eV energy without entropy = -62.14337558 energy(sigma->0) = -62.13564454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 539 total energy-change (2. order) :-0.1110702E-04 (-0.4869390E-07) number of electron 76.0000158 magnetization augmentation part 11.1689984 magnetization Broyden mixing: rms(total) = 0.55681E-04 rms(broyden)= 0.55642E-04 rms(prec ) = 0.77076E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0453 8.2082 4.7385 3.0288 2.4932 2.2611 1.8095 1.1717 1.1717 0.9416 0.9416 1.1273 0.9301 0.9301 0.9159 1.0277 1.0277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7596.99326856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53023918 PAW double counting = 8713.81543779 -8725.83163407 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.33330559 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.13179012 eV energy without entropy = -62.14338669 energy(sigma->0) = -62.13565564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 567 total energy-change (2. order) :-0.5950213E-05 (-0.3081213E-07) number of electron 76.0000158 magnetization augmentation part 11.1689984 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1979.93664077 -Hartree energ DENC = -7596.99263980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53025486 PAW double counting = 8713.92022185 -8725.93639351 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1201.33398059 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.13179607 eV energy without entropy = -62.14339264 energy(sigma->0) = -62.13566159 -------------------------------------------------------------------------------------------------------- average 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2.00000 36 -8.6631 2.00000 37 -8.1265 2.00000 38 -7.4082 2.00012 39 -4.5870 -0.00000 40 -1.7220 0.00000 41 -1.1363 0.00000 42 0.0899 0.00000 43 0.7601 0.00000 44 0.8823 0.00000 45 1.3377 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.6246 2.00000 2 -31.1664 2.00000 3 -30.5691 2.00000 4 -30.4322 2.00000 5 -30.3809 2.00000 6 -29.6242 2.00000 7 -28.9824 2.00000 8 -28.8096 2.00000 9 -28.2665 2.00000 10 -20.8224 2.00000 11 -15.1045 2.00000 12 -14.4541 2.00000 13 -13.8112 2.00000 14 -13.5967 2.00000 15 -12.9650 2.00000 16 -12.7295 2.00000 17 -12.6086 2.00000 18 -11.6848 2.00000 19 -11.6254 2.00000 20 -11.5105 2.00000 21 -11.4942 2.00000 22 -11.3299 2.00000 23 -11.3245 2.00000 24 -10.9608 2.00000 25 -10.8185 2.00000 26 -10.7618 2.00000 27 -10.5480 2.00000 28 -10.3237 2.00000 29 -10.2294 2.00000 30 -10.1018 2.00000 31 -9.8539 2.00000 32 -9.6045 2.00000 33 -9.4763 2.00000 34 -9.0034 2.00000 35 -8.8800 2.00000 36 -8.6637 2.00000 37 -8.1265 2.00000 38 -7.4088 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0.015 0.689 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald -103.53882 3274.71979 -1191.24915 126.95758 37.57905 -256.32522 Hartree 1758.43147 4994.88467 843.67150 53.01093 25.49098 -190.95699 E(xc) -407.86781 -408.00359 -408.36303 0.31608 -0.06322 -0.28259 Local -2733.44860 -9368.68902 -742.17359 -158.16146 -49.19171 438.77633 n-local -304.54690 -309.77158 -304.18513 1.22470 4.72952 -0.41670 augment 149.93365 152.78388 150.83393 -2.37750 -2.07633 1.00357 Kinetic 1606.57429 1632.23530 1620.68204 -18.45665 -19.41007 7.78054 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -14.3840807 -11.7619213 -10.7047813 2.5136771 -2.9417815 -0.4210528 in kB -23.0458480 -18.8446836 -17.1509580 4.0273565 -4.7132557 -0.6746012 external PRESSURE = -19.6804965 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 ----------------------------------------------------------------------------------------------- 0.385E+02 -.292E+02 -.140E+02 -.391E+02 0.310E+02 0.136E+02 0.248E+00 -.239E+01 0.716E+00 -.467E-04 0.115E-03 0.582E-04 -.760E+01 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0.181577 3.42601 2.34841 6.44347 -0.469584 -0.450135 0.344364 5.40401 6.70540 4.92641 0.256307 0.254118 0.116909 2.59121 2.74016 3.99614 0.601995 0.023804 -0.089024 4.02051 5.08191 4.19141 -0.387376 1.505961 0.326908 5.09247 3.14060 4.98886 -1.437785 0.442103 -0.177133 ----------------------------------------------------------------------------------- total drift: -0.011493 -0.029542 0.000017 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -62.1317960713 eV energy without entropy= -62.1433926404 energy(sigma->0) = -62.13566159 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.631 0.922 0.476 2.029 2 0.594 0.883 0.491 1.968 3 1.088 1.762 0.032 2.882 4 1.477 3.746 0.007 5.230 5 1.478 3.739 0.006 5.223 6 1.478 3.736 0.006 5.220 7 1.474 3.750 0.005 5.229 8 1.473 3.759 0.006 5.238 9 1.496 3.644 0.013 5.153 10 1.474 3.747 0.006 5.227 11 1.496 3.629 0.005 5.131 12 1.476 3.728 0.005 5.209 -------------------------------------------------- tot 15.63 37.05 1.06 53.74 total amount of memory used by VASP MPI-rank0 241663. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1615. 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): 185.336 User time (sec): 184.464 System time (sec): 0.872 Elapsed time (sec): 185.483 Maximum memory used (kb): 908692. Average memory used (kb): N/A Minor page faults: 171705 Major page faults: 0 Voluntary context switches: 2424