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 23:14:25 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 0.316 0.774 0.530- 4 1.56 6 1.58 5 1.59 3 1.89 2 0.329 0.338 0.538- 10 1.58 8 1.66 7 1.72 12 2.01 3 0.417 0.614 0.515- 9 1.35 11 1.73 1 1.89 4 0.318 0.856 0.398- 1 1.56 5 0.385 0.854 0.649- 1 1.59 6 0.170 0.731 0.573- 1 1.58 7 0.209 0.429 0.619- 2 1.72 8 0.313 0.202 0.632- 2 1.66 9 0.534 0.665 0.472- 3 1.35 10 0.272 0.305 0.394- 2 1.58 11 0.432 0.486 0.399- 3 1.73 12 0.529 0.319 0.528- 2 2.01 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) 0.315761820 0.773779360 0.530166670 0.329192560 0.337558420 0.537604520 0.416537890 0.614391960 0.514541320 0.318222950 0.856044750 0.398028560 0.384890530 0.853891550 0.648793860 0.170313880 0.730752800 0.572624820 0.208888750 0.429221240 0.619146970 0.312664560 0.201948660 0.632318890 0.534346660 0.664943170 0.472116150 0.272343870 0.305107510 0.394138720 0.432234440 0.486010970 0.399460170 0.529005820 0.319101410 0.528330080 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) 0.31576182 0.77377936 0.53016667 0.32919256 0.33755842 0.53760452 0.41653789 0.61439196 0.51454132 0.31822295 0.85604475 0.39802856 0.38489053 0.85389155 0.64879386 0.17031388 0.73075280 0.57262482 0.20888875 0.42922124 0.61914697 0.31266456 0.20194866 0.63231889 0.53434666 0.66494317 0.47211615 0.27234387 0.30510751 0.39413872 0.43223444 0.48601097 0.39946017 0.52900582 0.31910141 0.52833008 position of ions in cartesian coordinates (Angst): 3.15761820 7.73779360 5.30166670 3.29192560 3.37558420 5.37604520 4.16537890 6.14391960 5.14541320 3.18222950 8.56044750 3.98028560 3.84890530 8.53891550 6.48793860 1.70313880 7.30752800 5.72624820 2.08888750 4.29221240 6.19146970 3.12664560 2.01948660 6.32318890 5.34346660 6.64943170 4.72116150 2.72343870 3.05107510 3.94138720 4.32234440 4.86010970 3.99460170 5.29005820 3.19101410 5.28330080 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2268 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) : 0.7961694E+03 (-0.2570238E+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 = 1656.94862315 -Hartree energ DENC = -7175.21529028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.34945180 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01911583 eigenvalues EBANDS = -432.70813088 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 796.16940662 eV energy without entropy = 796.18852245 energy(sigma->0) = 796.17577856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6880142E+03 (-0.6706062E+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 = 1656.94862315 -Hartree energ DENC = -7175.21529028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.34945180 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00153270 eigenvalues EBANDS = -1120.74297763 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.15520839 eV energy without entropy = 108.15367569 energy(sigma->0) = 108.15469749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1680435E+03 (-0.1673313E+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 = 1656.94862315 -Hartree energ DENC = -7175.21529028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.34945180 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01160454 eigenvalues EBANDS = -1288.79657810 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.88832024 eV energy without entropy = -59.89992478 energy(sigma->0) = -59.89218842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.5241987E+01 (-0.5208088E+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 = 1656.94862315 -Hartree energ DENC = -7175.21529028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.34945180 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159884 eigenvalues EBANDS = -1294.03855893 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.13030677 eV energy without entropy = -65.14190561 energy(sigma->0) = -65.13417305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.7335718E-01 (-0.7325509E-01) number of electron 76.0000209 magnetization augmentation part 12.0476110 magnetization Broyden mixing: rms(total) = 0.18516E+01 rms(broyden)= 0.18476E+01 rms(prec ) = 0.22263E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7175.21529028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.34945180 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1294.11191368 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.20366395 eV energy without entropy = -65.21526036 energy(sigma->0) = -65.20752942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.5386094E+01 (-0.2304069E+01) number of electron 76.0000185 magnetization augmentation part 11.0657360 magnetization Broyden mixing: rms(total) = 0.10369E+01 rms(broyden)= 0.10353E+01 rms(prec ) = 0.11184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0270 1.0270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7274.07083096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.00089744 PAW double counting = 6322.06372591 -6336.74042257 entropy T*S EENTRO = 0.01177444 eigenvalues EBANDS = -1193.76384108 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.81756988 eV energy without entropy = -59.82934432 energy(sigma->0) = -59.82149470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 828 total energy-change (2. order) : 0.2529490E+00 (-0.2541135E+00) number of electron 76.0000185 magnetization augmentation part 11.1418028 magnetization Broyden mixing: rms(total) = 0.48699E+00 rms(broyden)= 0.48643E+00 rms(prec ) = 0.57179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1451 0.8298 1.4604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7273.03654202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.10463819 PAW double counting = 7205.21983073 -7218.27157185 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1196.27369925 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.56462083 eV energy without entropy = -59.57621726 energy(sigma->0) = -59.56848631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.1040846E+00 (-0.8937891E-01) number of electron 76.0000187 magnetization augmentation part 11.0838000 magnetization Broyden mixing: rms(total) = 0.28215E+00 rms(broyden)= 0.28133E+00 rms(prec ) = 0.33661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1643 1.8405 1.0757 0.5765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7278.77479711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53760717 PAW double counting = 7761.32702187 -7773.72644738 entropy T*S EENTRO = 0.01166282 eigenvalues EBANDS = -1191.51671056 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46053624 eV energy without entropy = -59.47219906 energy(sigma->0) = -59.46442385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) : 0.5656561E-01 (-0.2419892E-01) number of electron 76.0000187 magnetization augmentation part 11.1052130 magnetization Broyden mixing: rms(total) = 0.73880E-01 rms(broyden)= 0.73386E-01 rms(prec ) = 0.10348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2669 2.3342 1.0848 1.0848 0.5638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7279.73794519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.68197037 PAW double counting = 8075.62187113 -8087.49265720 entropy T*S EENTRO = 0.01226377 eigenvalues EBANDS = -1191.17060045 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40397063 eV energy without entropy = -59.41623440 energy(sigma->0) = -59.40805856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.9959744E-03 (-0.3842318E-02) number of electron 76.0000187 magnetization augmentation part 11.0999864 magnetization Broyden mixing: rms(total) = 0.32212E-01 rms(broyden)= 0.32177E-01 rms(prec ) = 0.55077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 2.4040 1.5861 0.9322 0.9322 0.5638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7281.66546237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82884891 PAW double counting = 8197.26665148 -8208.94438213 entropy T*S EENTRO = 0.01643556 eigenvalues EBANDS = -1189.58818499 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40496661 eV energy without entropy = -59.42140217 energy(sigma->0) = -59.41044513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.7765664E-04 (-0.1363265E-02) number of electron 76.0000186 magnetization augmentation part 11.0948333 magnetization Broyden mixing: rms(total) = 0.21725E-01 rms(broyden)= 0.21668E-01 rms(prec ) = 0.37287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2552 2.4432 1.8473 0.5683 0.8829 0.8946 0.8946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7282.16171891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.85996483 PAW double counting = 8173.46325596 -8185.12667954 entropy T*S EENTRO = 0.01896423 eigenvalues EBANDS = -1189.13980246 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40488895 eV energy without entropy = -59.42385318 energy(sigma->0) = -59.41121036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1187620E-02 (-0.4375570E-03) number of electron 76.0000187 magnetization augmentation part 11.1006072 magnetization Broyden mixing: rms(total) = 0.10851E-01 rms(broyden)= 0.10833E-01 rms(prec ) = 0.27137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2629 2.5316 1.9881 1.0267 1.0267 1.0469 0.5726 0.6476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7281.88395452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.84366226 PAW double counting = 8154.43770040 -8166.09285242 entropy T*S EENTRO = 0.01885053 eigenvalues EBANDS = -1189.41060976 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40607657 eV energy without entropy = -59.42492710 energy(sigma->0) = -59.41236008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1492815E-02 (-0.2848512E-03) number of electron 76.0000186 magnetization augmentation part 11.0980182 magnetization Broyden mixing: rms(total) = 0.77739E-02 rms(broyden)= 0.77560E-02 rms(prec ) = 0.18114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3382 2.8446 2.3945 1.5295 0.9425 0.9425 0.9507 0.5506 0.5506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7281.89071219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.84983184 PAW double counting = 8146.31072594 -8157.97019127 entropy T*S EENTRO = 0.01947714 eigenvalues EBANDS = -1189.40782777 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40756939 eV energy without entropy = -59.42704653 energy(sigma->0) = -59.41406177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.3145753E-02 (-0.1334226E-03) number of electron 76.0000186 magnetization augmentation part 11.0991050 magnetization Broyden mixing: rms(total) = 0.71883E-02 rms(broyden)= 0.71828E-02 rms(prec ) = 0.12066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 3.2320 2.4396 1.7717 1.0240 1.0240 0.9014 0.9014 0.5542 0.5542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7281.59314404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83768629 PAW double counting = 8137.20900858 -8148.87773094 entropy T*S EENTRO = 0.01947026 eigenvalues EBANDS = -1189.68713222 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41071514 eV energy without entropy = -59.43018540 energy(sigma->0) = -59.41720523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1727681E-02 (-0.6868755E-04) number of electron 76.0000186 magnetization augmentation part 11.0979302 magnetization Broyden mixing: rms(total) = 0.39899E-02 rms(broyden)= 0.39807E-02 rms(prec ) = 0.72933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4519 3.9812 2.5007 2.1151 1.0773 1.0773 1.0045 0.8353 0.8353 0.5580 0.5341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7281.50912800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83668852 PAW double counting = 8142.56345955 -8154.23414429 entropy T*S EENTRO = 0.01952121 eigenvalues EBANDS = -1189.76996674 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41244282 eV energy without entropy = -59.43196403 energy(sigma->0) = -59.41894989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1657799E-02 (-0.2103801E-04) number of electron 76.0000186 magnetization augmentation part 11.0979168 magnetization Broyden mixing: rms(total) = 0.20863E-02 rms(broyden)= 0.20833E-02 rms(prec ) = 0.42006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5121 4.4026 2.6241 2.3374 1.3116 1.0494 1.0494 0.9760 0.8941 0.8941 0.5588 0.5351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7281.38715299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83167665 PAW double counting = 8149.00103376 -8160.67173780 entropy T*S EENTRO = 0.01950101 eigenvalues EBANDS = -1189.88854819 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41410062 eV energy without entropy = -59.43360163 energy(sigma->0) = -59.42060096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.8701906E-03 (-0.9098132E-05) number of electron 76.0000186 magnetization augmentation part 11.0982342 magnetization Broyden mixing: rms(total) = 0.14292E-02 rms(broyden)= 0.14279E-02 rms(prec ) = 0.25411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6041 5.3693 2.8312 2.2750 1.9115 1.0458 1.0458 0.9031 0.9031 0.9960 0.8738 0.5585 0.5356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7281.32961122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82880590 PAW double counting = 8150.89352552 -8162.56305897 entropy T*S EENTRO = 0.01950678 eigenvalues EBANDS = -1189.94526576 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41497081 eV energy without entropy = -59.43447759 energy(sigma->0) = -59.42147307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.4797178E-03 (-0.3494677E-05) number of electron 76.0000186 magnetization augmentation part 11.0982153 magnetization Broyden mixing: rms(total) = 0.88638E-03 rms(broyden)= 0.88596E-03 rms(prec ) = 0.14164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6935 6.2506 3.0370 2.3795 2.1889 1.1598 1.1598 1.0824 0.9648 0.9648 0.8666 0.8666 0.5583 0.5361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7281.30740243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82766157 PAW double counting = 8150.02562306 -8161.69595021 entropy T*S EENTRO = 0.01948954 eigenvalues EBANDS = -1189.96599899 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41545053 eV energy without entropy = -59.43494007 energy(sigma->0) = -59.42194704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2088558E-03 (-0.1669895E-05) number of electron 76.0000186 magnetization augmentation part 11.0980868 magnetization Broyden mixing: rms(total) = 0.53886E-03 rms(broyden)= 0.53770E-03 rms(prec ) = 0.82724E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7933 7.2420 3.3450 2.5918 1.9659 1.9659 1.0357 1.0357 1.0349 1.0349 1.0038 0.8785 0.8785 0.5584 0.5358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7281.31147722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82837640 PAW double counting = 8149.39870459 -8161.06934688 entropy T*S EENTRO = 0.01947295 eigenvalues EBANDS = -1189.96251616 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41565938 eV energy without entropy = -59.43513233 energy(sigma->0) = -59.42215037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.9566812E-04 (-0.8590514E-06) number of electron 76.0000186 magnetization augmentation part 11.0981231 magnetization Broyden mixing: rms(total) = 0.23406E-03 rms(broyden)= 0.23319E-03 rms(prec ) = 0.36293E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8323 7.5699 3.7097 2.7522 2.3632 1.7971 1.2176 1.1273 1.1273 1.0201 1.0201 0.9188 0.8834 0.8834 0.5584 0.5358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7281.30860070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82857870 PAW double counting = 8149.16258017 -8160.83294503 entropy T*S EENTRO = 0.01947487 eigenvalues EBANDS = -1189.96597000 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41575505 eV energy without entropy = -59.43522992 energy(sigma->0) = -59.42224668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.3425304E-04 (-0.2742004E-06) number of electron 76.0000186 magnetization augmentation part 11.0981351 magnetization Broyden mixing: rms(total) = 0.13810E-03 rms(broyden)= 0.13780E-03 rms(prec ) = 0.18920E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8277 7.7371 3.9403 2.6491 2.3664 1.7145 1.7145 1.1315 1.1315 1.0748 1.0027 1.0027 0.9261 0.8786 0.8786 0.5584 0.5358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7281.30086451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82818358 PAW double counting = 8148.76605601 -8160.43626836 entropy T*S EENTRO = 0.01948133 eigenvalues EBANDS = -1189.97350430 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41578931 eV energy without entropy = -59.43527064 energy(sigma->0) = -59.42228308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 483 total energy-change (2. order) :-0.1053706E-04 (-0.6683114E-07) number of electron 76.0000186 magnetization augmentation part 11.0981400 magnetization Broyden mixing: rms(total) = 0.61396E-04 rms(broyden)= 0.61340E-04 rms(prec ) = 0.99704E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8716 7.9773 4.3893 2.9361 2.4640 2.0747 1.4384 1.4384 1.1656 1.1656 0.9920 0.9920 1.0156 0.8824 0.8824 0.9087 0.5584 0.5358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7281.29877451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82810126 PAW double counting = 8148.86120282 -8160.53136670 entropy T*S EENTRO = 0.01948198 eigenvalues EBANDS = -1189.97557163 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41579984 eV energy without entropy = -59.43528182 energy(sigma->0) = -59.42229384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 532 total energy-change (2. order) :-0.9457133E-05 (-0.4574417E-07) number of electron 76.0000186 magnetization augmentation part 11.0981400 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1656.94862315 -Hartree energ DENC = -7281.29801333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82814607 PAW double counting = 8148.89680364 -8160.56695023 entropy T*S EENTRO = 0.01948243 eigenvalues EBANDS = -1189.97640481 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41580930 eV energy without entropy = -59.43529173 energy(sigma->0) = -59.42230344 -------------------------------------------------------------------------------------------------------- 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 -96.8447 2 -96.5025 3 -77.6870 4 -86.7152 5 -86.6793 6 -86.5708 7 -85.3101 8 -84.7984 9 -87.9649 10 -85.6366 11 -85.9940 12 -83.3587 E-fermi : -6.9282 XC(G=0): -2.2069 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.1200 2.00000 2 -31.3171 2.00000 3 -30.6867 2.00000 4 -30.5654 2.00000 5 -30.0093 2.00000 6 -29.1078 2.00000 7 -29.0166 2.00000 8 -28.5991 2.00000 9 -26.5386 2.00000 10 -20.7634 2.00000 11 -15.2851 2.00000 12 -13.9903 2.00000 13 -13.8540 2.00000 14 -13.6826 2.00000 15 -13.0614 2.00000 16 -12.8359 2.00000 17 -12.6511 2.00000 18 -11.7697 2.00000 19 -11.6975 2.00000 20 -11.4983 2.00000 21 -11.4733 2.00000 22 -11.4126 2.00000 23 -11.1925 2.00000 24 -10.9784 2.00000 25 -10.9177 2.00000 26 -10.5864 2.00000 27 -10.4474 2.00000 28 -10.2638 2.00000 29 -10.0499 2.00000 30 -9.9929 2.00000 31 -9.6643 2.00000 32 -9.3557 2.00000 33 -9.1120 2.00000 34 -8.8647 2.00000 35 -8.5869 2.00000 36 -7.6360 2.00001 37 -7.2807 2.03184 38 -7.0833 1.96703 39 -5.7402 -0.00000 40 -2.8248 -0.00000 41 -1.1844 0.00000 42 -0.9053 0.00000 43 0.7165 0.00000 44 0.9064 0.00000 45 1.1718 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.1211 2.00000 2 -31.3185 2.00000 3 -30.6882 2.00000 4 -30.5665 2.00000 5 -30.0107 2.00000 6 -29.1090 2.00000 7 -29.0179 2.00000 8 -28.6007 2.00000 9 -26.5401 2.00000 10 -20.7638 2.00000 11 -15.2859 2.00000 12 -13.9912 2.00000 13 -13.8552 2.00000 14 -13.6830 2.00000 15 -13.0623 2.00000 16 -12.8369 2.00000 17 -12.6523 2.00000 18 -11.7711 2.00000 19 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152.47050 150.65032 -1.39769 -1.88219 2.63212 Kinetic 1597.47249 1628.14037 1615.94512 -12.37505 -18.05680 20.84064 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -21.1959346 -14.6997131 -14.8036230 4.4644597 -2.9683990 5.0954251 in kB -33.9596458 -23.5515471 -23.7180292 7.1528560 -4.7559016 8.1637747 external PRESSURE = -27.0764074 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 ----------------------------------------------------------------------------------------------- 0.232E+02 -.165E+02 -.681E+01 -.254E+02 0.183E+02 0.546E+01 0.189E+01 -.234E+01 0.144E+01 0.122E-03 0.145E-04 0.112E-04 -.276E+02 0.960E+01 -.571E+02 0.211E+02 -.185E+02 0.553E+02 0.855E+01 0.726E+01 0.341E+01 0.124E-03 -.547E-04 0.146E-04 0.719E+02 0.132E+02 -.125E+03 -.850E+02 -.324E+02 0.152E+03 0.137E+02 0.179E+02 -.271E+02 -.225E-03 0.382E-04 0.933E-04 0.527E+02 -.197E+03 0.334E+03 -.519E+02 0.225E+03 -.379E+03 -.744E+00 -.281E+02 0.449E+02 0.298E-03 0.214E-04 -.513E-04 -.128E+03 -.172E+03 -.315E+03 0.149E+03 0.199E+03 0.353E+03 -.215E+02 -.274E+02 -.384E+02 0.601E-04 -.571E-05 0.570E-05 0.382E+03 -.187E+02 -.105E+03 -.430E+03 0.433E+01 0.119E+03 0.482E+02 0.143E+02 -.143E+02 0.503E-03 -.946E-04 0.391E-04 0.288E+03 -.437E+02 -.229E+03 -.317E+03 0.618E+02 0.248E+03 0.315E+02 -.187E+02 -.209E+02 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-0.595454 0.095540 3.29193 3.37558 5.37605 1.999770 -1.653666 1.652034 4.16538 6.14392 5.14541 0.625060 -1.259570 -0.200769 3.18223 8.56045 3.98029 0.023171 0.408075 -0.595465 3.84891 8.53892 6.48794 -0.010578 -0.607449 -0.449834 1.70314 7.30753 5.72625 0.071567 -0.027241 -0.053545 2.08889 4.29221 6.19147 2.686240 -0.675440 -1.574383 3.12665 2.01949 6.32319 0.295178 1.395574 -1.052227 5.34347 6.64943 4.72116 1.290600 1.136575 0.410931 2.72344 3.05108 3.94139 -0.292957 -0.301920 -0.086804 4.32234 4.86011 3.99460 -2.199314 1.900643 1.080522 5.29006 3.19101 5.28330 -4.099969 0.279873 0.774001 ----------------------------------------------------------------------------------- total drift: 0.003762 0.002965 0.009268 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.4158093000 eV energy without entropy= -59.4352917251 energy(sigma->0) = -59.42230344 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.928 0.486 2.046 2 0.590 0.751 0.354 1.696 3 1.071 1.796 0.032 2.898 4 1.477 3.750 0.007 5.234 5 1.478 3.731 0.006 5.216 6 1.477 3.742 0.006 5.226 7 1.479 3.694 0.004 5.177 8 1.476 3.720 0.005 5.201 9 1.496 3.653 0.016 5.164 10 1.477 3.747 0.006 5.231 11 1.505 3.584 0.003 5.093 12 1.484 3.640 0.002 5.125 -------------------------------------------------- tot 15.64 36.74 0.93 53.31 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 190.852 User time (sec): 189.932 System time (sec): 0.920 Elapsed time (sec): 191.008 Maximum memory used (kb): 912224. Average memory used (kb): N/A Minor page faults: 173806 Major page faults: 0 Voluntary context switches: 3129