vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 22:56:48 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.318 0.773 0.533- 6 1.56 5 1.57 4 1.58 3 1.77 2 0.311 0.331 0.546- 8 1.46 7 1.49 10 1.54 3 0.412 0.623 0.518- 9 1.40 1 1.77 4 0.319 0.856 0.398- 1 1.58 5 0.384 0.856 0.649- 1 1.57 6 0.173 0.731 0.571- 1 1.56 7 0.215 0.420 0.617- 2 1.49 8 0.310 0.208 0.625- 2 1.46 9 0.536 0.664 0.468- 3 1.40 10 0.276 0.304 0.399- 2 1.54 11 0.435 0.490 0.395- 12 0.536 0.317 0.529- 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) 0.318243780 0.772861030 0.532559870 0.311234580 0.330913240 0.546436300 0.411586520 0.623344710 0.517621470 0.318622660 0.855923770 0.398485290 0.384413150 0.856091780 0.648570020 0.173151050 0.730509940 0.571086680 0.215319750 0.420359540 0.617119050 0.309511450 0.207616270 0.624564770 0.535809370 0.664083620 0.467584170 0.275896650 0.304403510 0.398569280 0.434952860 0.489533540 0.395444450 0.535661920 0.317110840 0.529229400 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) 0.31824378 0.77286103 0.53255987 0.31123458 0.33091324 0.54643630 0.41158652 0.62334471 0.51762147 0.31862266 0.85592377 0.39848529 0.38441315 0.85609178 0.64857002 0.17315105 0.73050994 0.57108668 0.21531975 0.42035954 0.61711905 0.30951145 0.20761627 0.62456477 0.53580937 0.66408362 0.46758417 0.27589665 0.30440351 0.39856928 0.43495286 0.48953354 0.39544445 0.53566192 0.31711084 0.52922940 position of ions in cartesian coordinates (Angst): 3.18243780 7.72861030 5.32559870 3.11234580 3.30913240 5.46436300 4.11586520 6.23344710 5.17621470 3.18622660 8.55923770 3.98485290 3.84413150 8.56091780 6.48570020 1.73151050 7.30509940 5.71086680 2.15319750 4.20359540 6.17119050 3.09511450 2.07616270 6.24564770 5.35809370 6.64083620 4.67584170 2.75896650 3.04403510 3.98569280 4.34952860 4.89533540 3.95444450 5.35661920 3.17110840 5.29229400 -------------------------------------------------------------------------------------------------------- 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 241662. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1614. 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 2263 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 : 904 total energy-change (2. order) : 0.8068291E+03 (-0.2582420E+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 = 1707.69328201 -Hartree energ DENC = -7203.07582601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81997589 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01726535 eigenvalues EBANDS = -445.40494692 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 806.82908827 eV energy without entropy = 806.84635362 energy(sigma->0) = 806.83484339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6972477E+03 (-0.6810622E+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 = 1707.69328201 -Hartree energ DENC = -7203.07582601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81997589 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00590976 eigenvalues EBANDS = -1142.67585579 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 109.58135452 eV energy without entropy = 109.57544475 energy(sigma->0) = 109.57938460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1684870E+03 (-0.1678583E+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 = 1707.69328201 -Hartree energ DENC = -7203.07582601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81997589 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01336818 eigenvalues EBANDS = -1311.17030561 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90563690 eV energy without entropy = -58.91900507 energy(sigma->0) = -58.91009296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.4900077E+01 (-0.4867936E+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 = 1707.69328201 -Hartree energ DENC = -7203.07582601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81997589 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161575 eigenvalues EBANDS = -1316.06863059 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.80571430 eV energy without entropy = -63.81733005 energy(sigma->0) = -63.80958621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.6919678E-01 (-0.6908319E-01) number of electron 75.9999775 magnetization augmentation part 12.1050761 magnetization Broyden mixing: rms(total) = 0.21432E+01 rms(broyden)= 0.21397E+01 rms(prec ) = 0.25026E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7203.07582601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81997589 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1316.13780796 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -63.87491107 eV energy without entropy = -63.88650742 energy(sigma->0) = -63.87877652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) : 0.5487012E+01 (-0.2790936E+01) number of electron 75.9999788 magnetization augmentation part 11.0855131 magnetization Broyden mixing: rms(total) = 0.13083E+01 rms(broyden)= 0.13061E+01 rms(prec ) = 0.14256E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9775 0.9775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7308.76427082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.79134233 PAW double counting = 6673.82489974 -6688.83805088 entropy T*S EENTRO = 0.01310924 eigenvalues EBANDS = -1208.84071406 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.38789866 eV energy without entropy = -58.40100790 energy(sigma->0) = -58.39226840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.2226889E+00 (-0.8149163E+00) number of electron 75.9999790 magnetization augmentation part 11.2563022 magnetization Broyden mixing: rms(total) = 0.71907E+00 rms(broyden)= 0.71691E+00 rms(prec ) = 0.89701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0721 1.5390 0.6052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7308.38290211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83129908 PAW double counting = 7854.81726682 -7868.36458411 entropy T*S EENTRO = 0.02275025 eigenvalues EBANDS = -1210.51482549 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.16520976 eV energy without entropy = -58.18796001 energy(sigma->0) = -58.17279317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.3765525E+00 (-0.3736024E+00) number of electron 75.9999787 magnetization augmentation part 11.1174217 magnetization Broyden mixing: rms(total) = 0.37889E+00 rms(broyden)= 0.37652E+00 rms(prec ) = 0.44379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 1.8662 1.0673 0.4647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7319.12718971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54235610 PAW double counting = 8852.99784540 -8866.03202287 entropy T*S EENTRO = 0.02853213 eigenvalues EBANDS = -1200.62396412 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.78865727 eV energy without entropy = -57.81718941 energy(sigma->0) = -57.79816799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) : 0.7793128E-01 (-0.4267613E-01) number of electron 75.9999789 magnetization augmentation part 11.1590661 magnetization Broyden mixing: rms(total) = 0.90590E-01 rms(broyden)= 0.90172E-01 rms(prec ) = 0.11691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2381 2.2914 1.0946 1.0946 0.4720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7321.29849173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70529375 PAW double counting = 9451.12685173 -9463.57676121 entropy T*S EENTRO = 0.02193724 eigenvalues EBANDS = -1199.11534157 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.71072600 eV energy without entropy = -57.73266324 energy(sigma->0) = -57.71803841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 796 total energy-change (2. order) :-0.7381592E-02 (-0.8949281E-02) number of electron 75.9999786 magnetization augmentation part 11.1498020 magnetization Broyden mixing: rms(total) = 0.56623E-01 rms(broyden)= 0.56067E-01 rms(prec ) = 0.75147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1470 2.3525 1.2825 1.0512 0.4724 0.5765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7324.14012113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87500898 PAW double counting = 9660.31476158 -9672.59579263 entropy T*S EENTRO = 0.05059877 eigenvalues EBANDS = -1196.64834895 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.71810759 eV energy without entropy = -57.76870636 energy(sigma->0) = -57.73497384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.2869400E-02 (-0.3324471E-02) number of electron 75.9999788 magnetization augmentation part 11.1561163 magnetization Broyden mixing: rms(total) = 0.32677E-01 rms(broyden)= 0.32425E-01 rms(prec ) = 0.54268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1820 2.4954 1.7344 1.0473 0.8213 0.4716 0.5222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7324.52578043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87876307 PAW double counting = 9651.87209819 -9664.12424751 entropy T*S EENTRO = 0.03879925 eigenvalues EBANDS = -1196.28639535 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.72097699 eV energy without entropy = -57.75977624 energy(sigma->0) = -57.73391007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.2973467E-02 (-0.3055089E-02) number of electron 75.9999786 magnetization augmentation part 11.1475992 magnetization Broyden mixing: rms(total) = 0.36034E-01 rms(broyden)= 0.35728E-01 rms(prec ) = 0.50602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1814 2.5177 2.0191 1.0316 0.9446 0.9446 0.4735 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7325.18314776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90519338 PAW double counting = 9638.15426319 -9650.39154693 entropy T*S EENTRO = 0.04793690 eigenvalues EBANDS = -1195.68243503 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.72395045 eV energy without entropy = -57.77188735 energy(sigma->0) = -57.73992942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) :-0.3272626E-02 (-0.1995249E-02) number of electron 75.9999788 magnetization augmentation part 11.1556011 magnetization Broyden mixing: rms(total) = 0.30826E-01 rms(broyden)= 0.30523E-01 rms(prec ) = 0.49089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1591 2.6109 2.2112 1.1090 1.0520 1.0520 0.4711 0.4886 0.2776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7325.27194730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89501970 PAW double counting = 9612.64965210 -9624.88826253 entropy T*S EENTRO = 0.05095058 eigenvalues EBANDS = -1195.58842142 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.72722308 eV energy without entropy = -57.77817366 energy(sigma->0) = -57.74420661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.2141061E-02 (-0.4884097E-03) number of electron 75.9999787 magnetization augmentation part 11.1527797 magnetization Broyden mixing: rms(total) = 0.90230E-02 rms(broyden)= 0.88964E-02 rms(prec ) = 0.17752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2124 2.8354 2.4050 1.5208 0.9255 0.8997 0.8997 0.4731 0.6622 0.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7325.34014622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89073996 PAW double counting = 9599.45526868 -9611.69353797 entropy T*S EENTRO = 0.04945797 eigenvalues EBANDS = -1195.51693236 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.72936414 eV energy without entropy = -57.77882211 energy(sigma->0) = -57.74585013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.3327108E-02 (-0.1811873E-03) number of electron 75.9999787 magnetization augmentation part 11.1511761 magnetization Broyden mixing: rms(total) = 0.10159E-01 rms(broyden)= 0.10035E-01 rms(prec ) = 0.14561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3078 3.4017 2.4257 2.0771 1.0135 1.0135 0.4729 0.8639 0.8392 0.6799 0.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7325.36408416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88430231 PAW double counting = 9595.74599291 -9607.98774661 entropy T*S EENTRO = 0.04752811 eigenvalues EBANDS = -1195.48446960 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.73269125 eV energy without entropy = -57.78021936 energy(sigma->0) = -57.74853395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.2034662E-02 (-0.4847648E-04) number of electron 75.9999787 magnetization augmentation part 11.1504151 magnetization Broyden mixing: rms(total) = 0.10398E-01 rms(broyden)= 0.10382E-01 rms(prec ) = 0.14904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 4.3255 2.5466 2.0651 1.1963 1.1963 1.1266 0.8523 0.8523 0.4729 0.6046 0.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7325.41666229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.88457519 PAW double counting = 9604.67812537 -9616.92219232 entropy T*S EENTRO = 0.04727994 eigenvalues EBANDS = -1195.43163759 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.73472591 eV energy without entropy = -57.78200585 energy(sigma->0) = -57.75048589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1051387E-02 (-0.6231394E-04) number of electron 75.9999787 magnetization augmentation part 11.1519078 magnetization Broyden mixing: rms(total) = 0.27646E-02 rms(broyden)= 0.26122E-02 rms(prec ) = 0.42067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5029 5.1978 2.6911 2.0942 1.8726 1.0699 0.9869 0.9869 0.8829 0.8829 0.4729 0.6066 0.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7325.38230295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87910756 PAW double counting = 9607.15015248 -9619.39439720 entropy T*S EENTRO = 0.04880830 eigenvalues EBANDS = -1195.46293128 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.73577730 eV energy without entropy = -57.78458560 energy(sigma->0) = -57.75204673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.6961472E-03 (-0.7248898E-05) number of electron 75.9999787 magnetization augmentation part 11.1517571 magnetization Broyden mixing: rms(total) = 0.16466E-02 rms(broyden)= 0.16383E-02 rms(prec ) = 0.24791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5789 5.8961 2.7263 2.4150 2.0368 1.1547 1.1547 1.0031 1.0031 0.8825 0.8825 0.4729 0.6076 0.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7325.37829779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87815836 PAW double counting = 9609.92628114 -9622.17113842 entropy T*S EENTRO = 0.04889394 eigenvalues EBANDS = -1195.46615647 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.73647345 eV energy without entropy = -57.78536739 energy(sigma->0) = -57.75277143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 654 total energy-change (2. order) :-0.3647023E-03 (-0.2828304E-05) number of electron 75.9999787 magnetization augmentation part 11.1516752 magnetization Broyden mixing: rms(total) = 0.12635E-02 rms(broyden)= 0.12629E-02 rms(prec ) = 0.17344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6606 6.6407 3.1907 2.5274 2.0232 1.6873 1.1032 1.1032 0.9128 0.9128 0.8881 0.8881 0.4729 0.6070 0.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7325.37691320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87816695 PAW double counting = 9609.95297034 -9622.19742333 entropy T*S EENTRO = 0.04889279 eigenvalues EBANDS = -1195.46831748 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.73683815 eV energy without entropy = -57.78573094 energy(sigma->0) = -57.75313575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.1379839E-03 (-0.1414796E-05) number of electron 75.9999787 magnetization augmentation part 11.1515539 magnetization Broyden mixing: rms(total) = 0.62387E-03 rms(broyden)= 0.61372E-03 rms(prec ) = 0.83963E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7226 7.0028 3.7528 2.5683 2.2138 1.7960 1.1642 1.1642 1.0392 1.0392 0.8875 0.8875 0.9528 0.4729 0.6068 0.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7325.36724742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87779690 PAW double counting = 9608.97835739 -9621.22271388 entropy T*S EENTRO = 0.04871426 eigenvalues EBANDS = -1195.47766917 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.73697613 eV energy without entropy = -57.78569039 energy(sigma->0) = -57.75321422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.7554696E-04 (-0.8070843E-06) number of electron 75.9999787 magnetization augmentation part 11.1516550 magnetization Broyden mixing: rms(total) = 0.26734E-03 rms(broyden)= 0.26495E-03 rms(prec ) = 0.40013E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7478 7.5146 3.9592 2.5836 2.3240 1.9768 1.2080 1.2080 1.0237 1.0237 1.0010 1.0010 0.8853 0.8853 0.4729 0.6068 0.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7325.36130403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87752615 PAW double counting = 9608.30947014 -9620.55372746 entropy T*S EENTRO = 0.04876272 eigenvalues EBANDS = -1195.48356499 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.73705168 eV energy without entropy = -57.78581440 energy(sigma->0) = -57.75330592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 567 total energy-change (2. order) :-0.2043427E-04 (-0.1365775E-06) number of electron 75.9999787 magnetization augmentation part 11.1516244 magnetization Broyden mixing: rms(total) = 0.14427E-03 rms(broyden)= 0.14338E-03 rms(prec ) = 0.19093E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8220 7.8249 4.4152 2.8941 2.4523 1.8514 1.8514 1.2604 1.2604 1.0768 1.0768 0.8857 0.8857 0.9344 0.9344 0.4729 0.6068 0.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7325.36188374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87762401 PAW double counting = 9608.24268107 -9620.48701508 entropy T*S EENTRO = 0.04873149 eigenvalues EBANDS = -1195.48299565 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.73707211 eV energy without entropy = -57.78580361 energy(sigma->0) = -57.75331594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.1837324E-04 (-0.1238198E-06) number of electron 75.9999787 magnetization augmentation part 11.1516216 magnetization Broyden mixing: rms(total) = 0.99995E-04 rms(broyden)= 0.99836E-04 rms(prec ) = 0.13748E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7936 7.9083 4.5875 2.9175 2.4645 1.9353 1.9353 1.2056 1.2056 0.2906 0.4729 0.6068 1.1092 1.1092 0.8954 0.8954 0.9504 0.9504 0.8452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7325.36191425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87768163 PAW double counting = 9608.32123627 -9620.56558033 entropy T*S EENTRO = 0.04874249 eigenvalues EBANDS = -1195.48304208 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.73709049 eV energy without entropy = -57.78583297 energy(sigma->0) = -57.75333798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.1942232E-05 (-0.1976048E-07) number of electron 75.9999787 magnetization augmentation part 11.1516216 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1707.69328201 -Hartree energ DENC = -7325.36090000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87763753 PAW double counting = 9608.37205401 -9620.61637493 entropy T*S EENTRO = 0.04873429 eigenvalues EBANDS = -1195.48402912 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.73709243 eV energy without entropy = -57.78582672 energy(sigma->0) = -57.75333719 -------------------------------------------------------------------------------------------------------- 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 -96.4382 2 -96.3746 3 -77.0872 4 -86.2075 5 -86.6135 6 -86.5664 7 -87.0579 8 -86.4741 9 -87.2098 10 -85.9191 11 -84.9738 12 -82.4666 E-fermi : -6.1780 XC(G=0): -2.2059 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9145 2.00000 2 -31.8696 2.00000 3 -31.1819 2.00000 4 -30.9184 2.00000 5 -30.5864 2.00000 6 -30.2813 2.00000 7 -30.1728 2.00000 8 -27.8189 2.00000 9 -25.4337 2.00000 10 -20.7498 2.00000 11 -14.9136 2.00000 12 -14.5234 2.00000 13 -13.5641 2.00000 14 -13.1199 2.00000 15 -12.9207 2.00000 16 -12.7939 2.00000 17 -12.7478 2.00000 18 -12.5706 2.00000 19 -12.4321 2.00000 20 -11.8597 2.00000 21 -11.6596 2.00000 22 -11.4419 2.00000 23 -11.4309 2.00000 24 -11.3316 2.00000 25 -11.2911 2.00000 26 -10.8775 2.00000 27 -10.8148 2.00000 28 -10.5855 2.00000 29 -10.5413 2.00000 30 -10.2497 2.00000 31 -10.1258 2.00000 32 -9.9069 2.00000 33 -9.0425 2.00000 34 -8.2342 2.00000 35 -7.6765 2.00000 36 -7.0694 2.00000 37 -6.6498 2.00424 38 -6.3894 2.06021 39 -5.9569 -0.06577 40 -2.5696 -0.00000 41 -1.7502 -0.00000 42 -0.5029 0.00000 43 0.8704 0.00000 44 1.1044 0.00000 45 1.2293 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------------------- -.269E+02 -.181E+02 0.115E+02 0.227E-12 -.568E-13 -.135E-12 0.269E+02 0.181E+02 -.115E+02 0.601E-03 0.496E-03 -.110E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.18244 7.72861 5.32560 -0.423476 0.915925 -1.319750 3.11235 3.30913 5.46436 6.803277 1.364530 -4.888903 4.11587 6.23345 5.17621 2.916415 -2.463341 -1.372459 3.18623 8.55924 3.98485 -0.041647 0.211506 -0.052447 3.84413 8.56092 6.48570 0.192685 -0.202796 0.124615 1.73151 7.30510 5.71087 -0.631529 -0.270036 0.258025 2.15320 4.20360 6.17119 -2.167958 3.391598 1.707009 3.09511 2.07616 6.24565 -0.006871 -5.398699 3.389730 5.35809 6.64084 4.67584 -0.059019 1.275389 1.350366 2.75897 3.04404 3.98569 -0.854769 -0.397705 -1.176786 4.34953 4.89534 3.95444 -2.241093 1.288179 1.361605 5.35662 3.17111 5.29229 -3.486015 0.285449 0.618995 ----------------------------------------------------------------------------------- total drift: 0.001486 0.004782 0.025967 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -57.7370924294 eV energy without entropy= -57.7858267193 energy(sigma->0) = -57.75333719 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.638 0.970 0.520 2.128 2 0.637 0.990 0.597 2.224 3 1.063 1.818 0.026 2.906 4 1.476 3.747 0.006 5.230 5 1.477 3.741 0.006 5.225 6 1.476 3.754 0.007 5.237 7 1.477 3.784 0.008 5.270 8 1.476 3.807 0.009 5.292 9 1.498 3.627 0.013 5.138 10 1.477 3.761 0.007 5.245 11 1.506 3.567 0.002 5.075 12 1.485 3.618 0.001 5.104 -------------------------------------------------- tot 15.69 37.18 1.20 54.07 total amount of memory used by VASP MPI-rank0 241662. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1614. 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): 194.560 User time (sec): 193.468 System time (sec): 1.092 Elapsed time (sec): 194.716 Maximum memory used (kb): 914412. Average memory used (kb): N/A Minor page faults: 178253 Major page faults: 0 Voluntary context switches: 3150