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 03:51:27 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 0.763 0.537- 6 1.57 4 1.58 5 1.59 3 1.89 2 0.346 0.335 0.519- 8 1.59 10 1.60 7 1.64 12 1.65 11 2.09 3 0.424 0.613 0.540- 9 1.38 11 1.60 1 1.89 4 0.319 0.831 0.395- 1 1.58 5 0.373 0.852 0.651- 1 1.59 6 0.160 0.730 0.573- 1 1.57 7 0.241 0.447 0.577- 2 1.64 8 0.342 0.236 0.645- 2 1.59 9 0.541 0.672 0.494- 3 1.38 10 0.260 0.271 0.400- 2 1.60 11 0.402 0.509 0.420- 3 1.60 2 2.09 12 0.508 0.314 0.496- 2 1.65 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) 0.309074130 0.762765920 0.536600940 0.345803240 0.334547910 0.519223140 0.424331840 0.612886950 0.540378260 0.319212180 0.831254370 0.394641970 0.372800750 0.852244070 0.651095150 0.160098080 0.729522000 0.572948050 0.241043730 0.446561530 0.577014250 0.342121660 0.236339010 0.644656310 0.540776870 0.672039670 0.494402630 0.259532310 0.271497760 0.400453420 0.401765710 0.509397670 0.419894490 0.507843250 0.313694910 0.495962150 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) 0.30907413 0.76276592 0.53660094 0.34580324 0.33454791 0.51922314 0.42433184 0.61288695 0.54037826 0.31921218 0.83125437 0.39464197 0.37280075 0.85224407 0.65109515 0.16009808 0.72952200 0.57294805 0.24104373 0.44656153 0.57701425 0.34212166 0.23633901 0.64465631 0.54077687 0.67203967 0.49440263 0.25953231 0.27149776 0.40045342 0.40176571 0.50939767 0.41989449 0.50784325 0.31369491 0.49596215 position of ions in cartesian coordinates (Angst): 3.09074130 7.62765920 5.36600940 3.45803240 3.34547910 5.19223140 4.24331840 6.12886950 5.40378260 3.19212180 8.31254370 3.94641970 3.72800750 8.52244070 6.51095150 1.60098080 7.29522000 5.72948050 2.41043730 4.46561530 5.77014250 3.42121660 2.36339010 6.44656310 5.40776870 6.72039670 4.94402630 2.59532310 2.71497760 4.00453420 4.01765710 5.09397670 4.19894490 5.07843250 3.13694910 4.95962150 -------------------------------------------------------------------------------------------------------- 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 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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 2273 Maximum index for augmentation-charges 4057 (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) : 0.7900476E+03 (-0.2598888E+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 = 1990.68529653 -Hartree energ DENC = -7490.33892770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55184934 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02034882 eigenvalues EBANDS = -458.68484239 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 790.04759325 eV energy without entropy = 790.02724443 energy(sigma->0) = 790.04081031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.6894629E+03 (-0.6727278E+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 = 1990.68529653 -Hartree energ DENC = -7490.33892770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55184934 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00276627 eigenvalues EBANDS = -1148.13018100 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 100.58467210 eV energy without entropy = 100.58190582 energy(sigma->0) = 100.58375000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 811 total energy-change (2. order) :-0.1632616E+03 (-0.1628022E+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 = 1990.68529653 -Hartree energ DENC = -7490.33892770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55184934 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01247990 eigenvalues EBANDS = -1311.40149045 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.67692374 eV energy without entropy = -62.68940363 energy(sigma->0) = -62.68108370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4681456E+01 (-0.4657754E+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 = 1990.68529653 -Hartree energ DENC = -7490.33892770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55184934 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159697 eigenvalues EBANDS = -1316.08206327 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.35837948 eV energy without entropy = -67.36997645 energy(sigma->0) = -67.36224513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5415287E-01 (-0.5404735E-01) number of electron 76.0000298 magnetization augmentation part 12.0556539 magnetization Broyden mixing: rms(total) = 0.19221E+01 rms(broyden)= 0.19180E+01 rms(prec ) = 0.22397E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7490.33892770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.55184934 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159650 eigenvalues EBANDS = -1316.13621567 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.41253235 eV energy without entropy = -67.42412885 energy(sigma->0) = -67.41639785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.4993832E+01 (-0.1950076E+01) number of electron 76.0000278 magnetization augmentation part 11.1974789 magnetization Broyden mixing: rms(total) = 0.10407E+01 rms(broyden)= 0.10398E+01 rms(prec ) = 0.11008E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2121 1.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7587.85190463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12837800 PAW double counting = 6468.61756918 -6483.35304899 entropy T*S EENTRO = 0.01159664 eigenvalues EBANDS = -1217.38909112 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.41870060 eV energy without entropy = -62.43029724 energy(sigma->0) = -62.42256614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) : 0.1983972E+00 (-0.1322080E+00) number of electron 76.0000281 magnetization augmentation part 11.1811709 magnetization Broyden mixing: rms(total) = 0.40444E+00 rms(broyden)= 0.40439E+00 rms(prec ) = 0.44977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2925 1.0623 1.5227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7596.35939958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82498565 PAW double counting = 7745.03121602 -7758.32311682 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1210.82338558 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.22030340 eV energy without entropy = -62.23189999 energy(sigma->0) = -62.22416893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.4890027E-01 (-0.1318773E-01) number of electron 76.0000279 magnetization augmentation part 11.1771858 magnetization Broyden mixing: rms(total) = 0.15498E+00 rms(broyden)= 0.15494E+00 rms(prec ) = 0.18311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4450 2.2382 0.9696 1.1272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7601.77950611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23370853 PAW double counting = 8405.84841674 -8418.36430202 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -1206.53911716 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.17140313 eV energy without entropy = -62.18299970 energy(sigma->0) = -62.17526865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) : 0.1099473E-01 (-0.3467711E-02) number of electron 76.0000280 magnetization augmentation part 11.1770542 magnetization Broyden mixing: rms(total) = 0.36914E-01 rms(broyden)= 0.36876E-01 rms(prec ) = 0.61716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 2.3960 1.3167 0.8731 1.0830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7605.45059560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.51570375 PAW double counting = 8762.77197888 -8774.85825704 entropy T*S EENTRO = 0.01159658 eigenvalues EBANDS = -1203.56863529 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16040840 eV energy without entropy = -62.17200499 energy(sigma->0) = -62.16427393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.3274402E-02 (-0.1133014E-02) number of electron 76.0000280 magnetization augmentation part 11.1718874 magnetization Broyden mixing: rms(total) = 0.22730E-01 rms(broyden)= 0.22716E-01 rms(prec ) = 0.40689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4186 2.4551 1.8285 0.9655 0.9655 0.8784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7606.91043031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60330746 PAW double counting = 8786.44120214 -8798.47513375 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1202.24547645 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15713400 eV energy without entropy = -62.16873059 energy(sigma->0) = -62.16099953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.4226606E-03 (-0.2657366E-03) number of electron 76.0000280 magnetization augmentation part 11.1733196 magnetization Broyden mixing: rms(total) = 0.93442E-02 rms(broyden)= 0.93274E-02 rms(prec ) = 0.24844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4618 2.5537 2.1076 0.9103 1.1038 1.0478 1.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7607.18156236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60841860 PAW double counting = 8748.91079143 -8760.92968089 entropy T*S EENTRO = 0.01159659 eigenvalues EBANDS = -1201.99407503 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15671134 eV energy without entropy = -62.16830793 energy(sigma->0) = -62.16057687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1487377E-02 (-0.1678868E-03) number of electron 76.0000280 magnetization augmentation part 11.1731560 magnetization Broyden mixing: rms(total) = 0.70473E-02 rms(broyden)= 0.70423E-02 rms(prec ) = 0.16034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4954 2.8699 2.3300 1.5136 0.9488 0.9488 0.9284 0.9284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7607.36657495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61302534 PAW double counting = 8729.28048668 -8741.30535004 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.80918267 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15819872 eV energy without entropy = -62.16979531 energy(sigma->0) = -62.16206425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 907 total energy-change (2. order) :-0.2352869E-02 (-0.9823373E-04) number of electron 76.0000280 magnetization augmentation part 11.1731407 magnetization Broyden mixing: rms(total) = 0.67477E-02 rms(broyden)= 0.67360E-02 rms(prec ) = 0.10507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6137 3.6662 2.4531 1.8617 1.0858 1.0858 0.9565 0.9002 0.9002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7607.32820326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60549258 PAW double counting = 8724.24733002 -8736.27752446 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.83704338 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16055159 eV energy without entropy = -62.17214818 energy(sigma->0) = -62.16441712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1949930E-02 (-0.5678767E-04) number of electron 76.0000280 magnetization augmentation part 11.1725729 magnetization Broyden mixing: rms(total) = 0.36547E-02 rms(broyden)= 0.36526E-02 rms(prec ) = 0.61217E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5818 3.9905 2.4612 2.1115 1.0854 1.0854 0.9606 0.9171 0.9171 0.7077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7607.30045489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60241834 PAW double counting = 8732.36416187 -8744.39709751 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.86092625 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16250152 eV energy without entropy = -62.17409812 energy(sigma->0) = -62.16636705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1157057E-02 (-0.1162811E-04) number of electron 76.0000280 magnetization augmentation part 11.1727708 magnetization Broyden mixing: rms(total) = 0.17094E-02 rms(broyden)= 0.17085E-02 rms(prec ) = 0.36659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6969 4.8662 2.5912 2.2699 1.2066 1.2066 1.0663 1.0663 0.9244 0.8857 0.8857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7607.23877742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59825600 PAW double counting = 8741.00991283 -8753.04062614 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.92182076 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16365857 eV energy without entropy = -62.17525517 energy(sigma->0) = -62.16752411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.7222412E-03 (-0.4511451E-05) number of electron 76.0000280 magnetization augmentation part 11.1728515 magnetization Broyden mixing: rms(total) = 0.12336E-02 rms(broyden)= 0.12331E-02 rms(prec ) = 0.23473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8529 6.1088 2.9451 2.3354 2.1293 1.0813 1.0813 0.9342 0.9971 0.9971 0.8860 0.8860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7607.21678457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59602715 PAW double counting = 8743.23814466 -8755.26906520 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.94209978 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16438081 eV energy without entropy = -62.17597741 energy(sigma->0) = -62.16824635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.5484725E-03 (-0.4014915E-05) number of electron 76.0000280 magnetization augmentation part 11.1729577 magnetization Broyden mixing: rms(total) = 0.81491E-03 rms(broyden)= 0.81470E-03 rms(prec ) = 0.11886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9136 6.8543 3.1693 2.4532 2.2204 1.2027 1.2027 1.1903 0.9185 0.9770 0.9770 0.8986 0.8986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7607.20456519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59494989 PAW double counting = 8743.41899426 -8755.44989263 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.95381254 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16492929 eV energy without entropy = -62.17652589 energy(sigma->0) = -62.16879482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1744957E-03 (-0.9477475E-06) number of electron 76.0000280 magnetization augmentation part 11.1728385 magnetization Broyden mixing: rms(total) = 0.38799E-03 rms(broyden)= 0.38779E-03 rms(prec ) = 0.57033E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9365 7.1239 3.5481 2.5637 2.0366 2.0366 1.1574 1.0377 1.0377 0.9303 0.9654 0.9654 0.8858 0.8858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7607.21337871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59594709 PAW double counting = 8742.04685452 -8754.07856091 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.94536269 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16510378 eV energy without entropy = -62.17670038 energy(sigma->0) = -62.16896932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.5952929E-04 (-0.3207161E-06) number of electron 76.0000280 magnetization augmentation part 11.1728531 magnetization Broyden mixing: rms(total) = 0.17333E-03 rms(broyden)= 0.17327E-03 rms(prec ) = 0.27440E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0257 7.8543 4.1804 2.6476 2.3604 1.9794 1.2275 1.2275 1.1061 1.1061 0.9219 0.9772 0.9772 0.8973 0.8973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7607.20793296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59583718 PAW double counting = 8741.53556051 -8753.56708832 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.95093665 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16516331 eV energy without entropy = -62.17675991 energy(sigma->0) = -62.16902884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.3062076E-04 (-0.2020114E-06) number of electron 76.0000280 magnetization augmentation part 11.1728895 magnetization Broyden mixing: rms(total) = 0.14434E-03 rms(broyden)= 0.14418E-03 rms(prec ) = 0.19040E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0346 8.1051 4.4478 2.8683 2.4662 1.9636 1.7117 1.1289 1.1289 1.0880 1.0357 0.9104 0.8910 0.8910 0.9408 0.9408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7607.20358920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59562171 PAW double counting = 8741.22957979 -8753.26097299 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.95523017 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16519393 eV energy without entropy = -62.17679053 energy(sigma->0) = -62.16905947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1138055E-04 (-0.5180792E-07) number of electron 76.0000280 magnetization augmentation part 11.1728782 magnetization Broyden mixing: rms(total) = 0.49224E-04 rms(broyden)= 0.49162E-04 rms(prec ) = 0.72488E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0463 8.1920 4.7465 3.0151 2.4854 2.2767 1.8141 1.1542 1.1542 1.2022 0.8932 0.8932 1.0414 1.0414 0.9188 0.9561 0.9561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7607.20395444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59569381 PAW double counting = 8741.26262915 -8753.29407061 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.95490014 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16520531 eV energy without entropy = -62.17680191 energy(sigma->0) = -62.16907085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.7295745E-05 (-0.3309989E-07) number of electron 76.0000280 magnetization augmentation part 11.1728782 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1990.68529653 -Hartree energ DENC = -7607.20320084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.59570795 PAW double counting = 8741.37496600 -8753.40638802 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -1201.95569461 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.16521261 eV energy without entropy = -62.17680921 energy(sigma->0) = -62.16907814 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.7127 2 -95.5565 3 -77.7988 4 -86.4732 5 -86.5018 6 -86.5509 7 -84.9447 8 -84.5476 9 -87.6360 10 -85.1375 11 -86.9521 12 -84.6903 E-fermi : -7.2425 XC(G=0): -2.1605 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.6637 2.00000 2 -31.1478 2.00000 3 -30.5128 2.00000 4 -30.4730 2.00000 5 -30.4457 2.00000 6 -29.6122 2.00000 7 -28.9364 2.00000 8 -28.8271 2.00000 9 -28.3260 2.00000 10 -20.8556 2.00000 11 -15.1178 2.00000 12 -14.5234 2.00000 13 -13.8200 2.00000 14 -13.6042 2.00000 15 -12.9575 2.00000 16 -12.7351 2.00000 17 -12.5988 2.00000 18 -11.6983 2.00000 19 -11.6529 2.00000 20 -11.4839 2.00000 21 -11.4600 2.00000 22 -11.3602 2.00000 23 -11.3015 2.00000 24 -10.9753 2.00000 25 -10.8264 2.00000 26 -10.7225 2.00000 27 -10.5755 2.00000 28 -10.3276 2.00000 29 -10.2631 2.00000 30 -10.0808 2.00000 31 -9.8489 2.00000 32 -9.6094 2.00000 33 -9.4832 2.00000 34 -8.9960 2.00000 35 -8.8849 2.00000 36 -8.6592 2.00000 37 -8.1661 2.00000 38 -7.4089 1.99558 39 -4.5629 -0.00000 40 -1.6922 0.00000 41 -1.1290 0.00000 42 0.0668 0.00000 43 0.8103 0.00000 44 1.1205 0.00000 45 1.2802 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.6648 2.00000 2 -31.1493 2.00000 3 -30.5140 2.00000 4 -30.4742 2.00000 5 -30.4472 2.00000 6 -29.6134 2.00000 7 -28.9381 2.00000 8 -28.8282 2.00000 9 -28.3274 2.00000 10 -20.8560 2.00000 11 -15.1187 2.00000 12 -14.5243 2.00000 13 -13.8209 2.00000 14 -13.6051 2.00000 15 -12.9583 2.00000 16 -12.7361 2.00000 17 -12.5998 2.00000 18 -11.6991 2.00000 19 -11.6540 2.00000 20 -11.4851 2.00000 21 -11.4611 2.00000 22 -11.3614 2.00000 23 -11.3032 2.00000 24 -10.9767 2.00000 25 -10.8277 2.00000 26 -10.7240 2.00000 27 -10.5771 2.00000 28 -10.3289 2.00000 29 -10.2640 2.00000 30 -10.0820 2.00000 31 -9.8501 2.00000 32 -9.6110 2.00000 33 -9.4843 2.00000 34 -8.9972 2.00000 35 -8.8863 2.00000 36 -8.6606 2.00000 37 -8.1677 2.00000 38 -7.4110 2.00016 39 -4.5648 -0.00000 40 -1.7084 0.00000 41 -1.0933 0.00000 42 0.0839 0.00000 43 0.7760 0.00000 44 0.9288 0.00000 45 1.3268 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.6648 2.00000 2 -31.1490 2.00000 3 -30.5142 2.00000 4 -30.4743 2.00000 5 -30.4471 2.00000 6 -29.6138 2.00000 7 -28.9379 2.00000 8 -28.8280 2.00000 9 -28.3275 2.00000 10 -20.8559 2.00000 11 -15.1183 2.00000 12 -14.5243 2.00000 13 -13.8219 2.00000 14 -13.6048 2.00000 15 -12.9600 2.00000 16 -12.7353 2.00000 17 -12.5983 2.00000 18 -11.6978 2.00000 19 -11.6547 2.00000 20 -11.4894 2.00000 21 -11.4470 2.00000 22 -11.3623 2.00000 23 -11.3072 2.00000 24 -10.9776 2.00000 25 -10.8347 2.00000 26 -10.7267 2.00000 27 -10.5766 2.00000 28 -10.3273 2.00000 29 -10.2662 2.00000 30 -10.0819 2.00000 31 -9.8477 2.00000 32 -9.6092 2.00000 33 -9.4841 2.00000 34 -8.9976 2.00000 35 -8.8855 2.00000 36 -8.6614 2.00000 37 -8.1676 2.00000 38 -7.4116 2.00158 39 -4.5664 -0.00000 40 -1.6934 0.00000 41 -1.0089 0.00000 42 -0.2396 0.00000 43 0.9827 0.00000 44 1.2023 0.00000 45 1.3374 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -32.6648 2.00000 2 -31.1491 2.00000 3 -30.5141 2.00000 4 -30.4745 2.00000 5 -30.4471 2.00000 6 -29.6134 2.00000 7 -28.9382 2.00000 8 -28.8281 2.00000 9 -28.3273 2.00000 10 -20.8559 2.00000 11 -15.1185 2.00000 12 -14.5244 2.00000 13 -13.8210 2.00000 14 -13.6051 2.00000 15 -12.9587 2.00000 16 -12.7362 2.00000 17 -12.5997 2.00000 18 -11.6991 2.00000 19 -11.6539 2.00000 20 -11.4850 2.00000 21 -11.4614 2.00000 22 -11.3614 2.00000 23 -11.3027 2.00000 24 -10.9765 2.00000 25 -10.8275 2.00000 26 -10.7242 2.00000 27 -10.5772 2.00000 28 -10.3291 2.00000 29 -10.2647 2.00000 30 -10.0818 2.00000 31 -9.8502 2.00000 32 -9.6108 2.00000 33 -9.4844 2.00000 34 -8.9976 2.00000 35 -8.8865 2.00000 36 -8.6611 2.00000 37 -8.1676 2.00000 38 -7.4112 2.00069 39 -4.5651 -0.00000 40 -1.6949 0.00000 41 -1.1006 0.00000 42 0.0898 0.00000 43 0.6295 0.00000 44 0.9865 0.00000 45 1.4099 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -32.6647 2.00000 2 -31.1492 2.00000 3 -30.5140 2.00000 4 -30.4743 2.00000 5 -30.4470 2.00000 6 -29.6135 2.00000 7 -28.9379 2.00000 8 -28.8281 2.00000 9 -28.3272 2.00000 10 -20.8560 2.00000 11 -15.1182 2.00000 12 -14.5243 2.00000 13 -13.8220 2.00000 14 -13.6046 2.00000 15 -12.9602 2.00000 16 -12.7350 2.00000 17 -12.5978 2.00000 18 -11.6977 2.00000 19 -11.6546 2.00000 20 -11.4892 2.00000 21 -11.4468 2.00000 22 -11.3628 2.00000 23 -11.3074 2.00000 24 -10.9777 2.00000 25 -10.8345 2.00000 26 -10.7267 2.00000 27 -10.5766 2.00000 28 -10.3274 2.00000 29 -10.2659 2.00000 30 -10.0817 2.00000 31 -9.8473 2.00000 32 -9.6090 2.00000 33 -9.4841 2.00000 34 -8.9975 2.00000 35 -8.8856 2.00000 36 -8.6613 2.00000 37 -8.1677 2.00000 38 -7.4115 2.00133 39 -4.5664 -0.00000 40 -1.7047 0.00000 41 -0.9785 0.00000 42 -0.1934 0.00000 43 0.9985 0.00000 44 1.0777 0.00000 45 1.2230 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -32.6647 2.00000 2 -31.1491 2.00000 3 -30.5140 2.00000 4 -30.4742 2.00000 5 -30.4470 2.00000 6 -29.6136 2.00000 7 -28.9380 2.00000 8 -28.8282 2.00000 9 -28.3273 2.00000 10 -20.8560 2.00000 11 -15.1183 2.00000 12 -14.5242 2.00000 13 -13.8218 2.00000 14 -13.6046 2.00000 15 -12.9603 2.00000 16 -12.7351 2.00000 17 -12.5981 2.00000 18 -11.6978 2.00000 19 -11.6551 2.00000 20 -11.4894 2.00000 21 -11.4465 2.00000 22 -11.3623 2.00000 23 -11.3072 2.00000 24 -10.9778 2.00000 25 -10.8346 2.00000 26 -10.7267 2.00000 27 -10.5763 2.00000 28 -10.3273 2.00000 29 -10.2662 2.00000 30 -10.0820 2.00000 31 -9.8474 2.00000 32 -9.6089 2.00000 33 -9.4839 2.00000 34 -8.9973 2.00000 35 -8.8856 2.00000 36 -8.6611 2.00000 37 -8.1679 2.00000 38 -7.4117 2.00170 39 -4.5662 -0.00000 40 -1.6935 0.00000 41 -0.9850 0.00000 42 -0.1976 0.00000 43 0.7958 0.00000 44 1.1785 0.00000 45 1.2716 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -32.6648 2.00000 2 -31.1493 2.00000 3 -30.5139 2.00000 4 -30.4742 2.00000 5 -30.4471 2.00000 6 -29.6137 2.00000 7 -28.9378 2.00000 8 -28.8280 2.00000 9 -28.3272 2.00000 10 -20.8559 2.00000 11 -15.1186 2.00000 12 -14.5244 2.00000 13 -13.8207 2.00000 14 -13.6049 2.00000 15 -12.9587 2.00000 16 -12.7361 2.00000 17 -12.5996 2.00000 18 -11.6987 2.00000 19 -11.6540 2.00000 20 -11.4848 2.00000 21 -11.4612 2.00000 22 -11.3613 2.00000 23 -11.3032 2.00000 24 -10.9765 2.00000 25 -10.8278 2.00000 26 -10.7235 2.00000 27 -10.5770 2.00000 28 -10.3292 2.00000 29 -10.2646 2.00000 30 -10.0819 2.00000 31 -9.8506 2.00000 32 -9.6110 2.00000 33 -9.4844 2.00000 34 -8.9976 2.00000 35 -8.8858 2.00000 36 -8.6607 2.00000 37 -8.1680 2.00000 38 -7.4108 1.99981 39 -4.5646 -0.00000 40 -1.7071 0.00000 41 -1.0673 0.00000 42 0.1061 0.00000 43 0.7531 0.00000 44 0.9314 0.00000 45 1.1385 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -32.6638 2.00000 2 -31.1482 2.00000 3 -30.5130 2.00000 4 -30.4731 2.00000 5 -30.4460 2.00000 6 -29.6123 2.00000 7 -28.9371 2.00000 8 -28.8271 2.00000 9 -28.3259 2.00000 10 -20.8557 2.00000 11 -15.1176 2.00000 12 -14.5235 2.00000 13 -13.8212 2.00000 14 -13.6040 2.00000 15 -12.9595 2.00000 16 -12.7343 2.00000 17 -12.5969 2.00000 18 -11.6967 2.00000 19 -11.6540 2.00000 20 -11.4885 2.00000 21 -11.4460 2.00000 22 -11.3615 2.00000 23 -11.3065 2.00000 24 -10.9768 2.00000 25 -10.8335 2.00000 26 -10.7255 2.00000 27 -10.5752 2.00000 28 -10.3262 2.00000 29 -10.2650 2.00000 30 -10.0808 2.00000 31 -9.8464 2.00000 32 -9.6083 2.00000 33 -9.4829 2.00000 34 -8.9960 2.00000 35 -8.8844 2.00000 36 -8.6599 2.00000 37 -8.1669 2.00000 38 -7.4105 1.99915 39 -4.5648 -0.00000 40 -1.7012 0.00000 41 -0.9564 0.00000 42 -0.1575 0.00000 43 0.8909 0.00000 44 1.1653 0.00000 45 1.2884 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.960 27.858 -0.001 0.002 0.000 -0.003 0.004 0.000 27.858 38.885 -0.002 0.003 0.000 -0.004 0.006 0.001 -0.001 -0.002 4.392 -0.001 0.002 8.197 -0.001 0.003 0.002 0.003 -0.001 4.395 0.000 -0.001 8.203 0.001 0.000 0.000 0.002 0.000 4.395 0.003 0.001 8.202 -0.003 -0.004 8.197 -0.001 0.003 15.307 -0.003 0.006 0.004 0.006 -0.001 8.203 0.001 -0.003 15.317 0.001 0.000 0.001 0.003 0.001 8.202 0.006 0.001 15.317 total augmentation occupancy for first ion, spin component: 1 12.398 -6.728 1.509 0.156 -1.021 -0.613 -0.055 0.416 -6.728 3.906 -0.986 -0.111 0.669 0.377 0.035 -0.259 1.509 -0.986 4.534 -0.154 0.897 -1.427 0.066 -0.383 0.156 -0.111 -0.154 6.470 -0.020 0.067 -2.228 0.004 -1.021 0.669 0.897 -0.020 6.038 -0.384 0.004 -2.041 -0.613 0.377 -1.427 0.067 -0.384 0.480 -0.026 0.157 -0.055 0.035 0.066 -2.228 0.004 -0.026 0.803 -0.002 0.416 -0.259 -0.383 0.004 -2.041 0.157 -0.002 0.726 ------------------------ 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 -101.07377 3295.29448 -1203.54020 132.24482 52.93157 -264.93238 Hartree 1755.21742 5012.26427 839.71620 54.07079 34.11487 -194.84511 E(xc) -407.96900 -408.05657 -408.42098 0.31718 -0.05579 -0.27033 Local -2732.10605 -9406.29448 -726.86809 -163.59569 -72.62996 451.04288 n-local -304.12269 -309.90457 -304.65592 1.42571 4.91732 -0.72666 augment 149.94114 152.71130 150.95433 -2.51100 -2.14044 1.03516 Kinetic 1606.93774 1631.83593 1621.67714 -19.54531 -20.07820 8.16430 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.0965722 -12.0709919 -11.0588761 2.4065043 -2.9406232 -0.5321352 in kB -20.9830311 -19.3398696 -17.7182807 3.8556467 -4.7113999 -0.8525750 external PRESSURE = -19.3470604 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 ----------------------------------------------------------------------------------------------- 0.345E+02 -.320E+02 -.161E+02 -.356E+02 0.336E+02 0.156E+02 0.125E+01 -.173E+01 0.279E+00 -.129E-04 0.134E-03 0.599E-04 -.754E+01 0.511E+02 0.358E+01 0.418E+01 -.587E+02 -.329E+00 0.360E+01 0.709E+01 -.284E+01 0.816E-05 0.337E-04 0.361E-04 -.150E+02 -.295E+01 -.197E+03 0.679E+01 -.145E+02 0.229E+03 0.833E+01 0.170E+02 -.321E+02 -.260E-03 -.138E-03 0.353E-04 0.474E+02 -.203E+03 0.353E+03 -.442E+02 0.225E+03 -.399E+03 -.317E+01 -.226E+02 0.462E+02 0.661E-04 0.107E-05 -.106E-03 -.991E+02 -.211E+03 -.317E+03 0.119E+03 0.241E+03 0.353E+03 -.200E+02 -.298E+02 -.370E+02 0.781E-04 0.187E-03 0.228E-03 0.404E+03 -.403E+02 -.107E+03 -.454E+03 0.291E+02 0.119E+03 0.501E+02 0.110E+02 -.123E+02 0.133E-03 -.809E-04 -.408E-04 0.347E+03 -.322E+02 -.214E+03 -.377E+03 0.584E+02 0.230E+03 0.304E+02 -.265E+02 -.159E+02 -.576E-04 0.152E-03 -.295E-04 0.242E+02 0.234E+03 -.348E+03 -.248E+02 -.263E+03 0.386E+03 0.160E+00 0.287E+02 -.372E+02 -.102E-04 -.897E-04 0.119E-03 -.504E+03 -.169E+03 0.740E+02 0.549E+03 0.187E+03 -.895E+02 -.443E+02 -.175E+02 0.156E+02 -.209E-03 0.916E-05 -.104E-03 0.235E+03 0.201E+03 0.324E+03 -.262E+03 -.221E+03 -.359E+03 0.275E+02 0.193E+02 0.349E+02 0.301E-04 0.747E-04 -.646E-04 -.560E+02 0.348E+02 0.401E+03 0.586E+02 -.413E+02 -.427E+03 -.293E+01 0.799E+01 0.267E+02 -.347E-04 0.162E-03 0.414E-05 -.417E+03 0.170E+03 0.518E+02 0.459E+03 -.177E+03 -.570E+02 -.437E+02 0.747E+01 0.504E+01 0.141E-04 0.476E-04 -.457E-04 ----------------------------------------------------------------------------------------------- -.722E+01 -.569E+00 0.858E+01 0.171E-12 0.568E-13 0.426E-13 0.720E+01 0.529E+00 -.858E+01 -.254E-03 0.493E-03 0.916E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.09074 7.62766 5.36601 0.233550 -0.046724 -0.282723 3.45803 3.34548 5.19223 0.247323 -0.485354 0.407861 4.24332 6.12887 5.40378 0.090285 -0.474412 -0.462138 3.19212 8.31254 3.94642 -0.008608 -0.034367 0.097601 3.72801 8.52244 6.51095 -0.039623 -0.336927 -0.289269 1.60098 7.29522 5.72948 -0.017031 -0.202993 -0.015296 2.41044 4.46562 5.77014 0.488516 -0.250214 0.129876 3.42122 2.36339 6.44656 -0.369908 -0.405215 0.382099 5.40777 6.72040 4.94403 0.276341 0.193103 0.053958 2.59532 2.71498 4.00453 0.577793 0.088517 -0.144604 4.01766 5.09398 4.19894 -0.305003 1.530316 0.255701 5.07843 3.13695 4.95962 -1.173636 0.424271 -0.133065 ----------------------------------------------------------------------------------- total drift: -0.017371 -0.038875 0.007852 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -62.1652126090 eV energy without entropy= -62.1768092080 energy(sigma->0) = -62.16907814 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.925 0.478 2.034 2 0.595 0.885 0.493 1.973 3 1.086 1.769 0.032 2.887 4 1.477 3.742 0.006 5.226 5 1.478 3.737 0.006 5.221 6 1.477 3.744 0.007 5.228 7 1.474 3.748 0.005 5.227 8 1.473 3.759 0.006 5.238 9 1.496 3.644 0.013 5.153 10 1.474 3.748 0.006 5.228 11 1.496 3.630 0.006 5.131 12 1.476 3.732 0.005 5.213 -------------------------------------------------- tot 15.63 37.06 1.06 53.76 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. 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): 184.410 User time (sec): 183.518 System time (sec): 0.892 Elapsed time (sec): 184.592 Maximum memory used (kb): 903528. Average memory used (kb): N/A Minor page faults: 168739 Major page faults: 0 Voluntary context switches: 2871