vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 01:05:57 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 0.305 0.769 0.537- 4 1.58 5 1.58 6 1.59 3 1.81 2 0.316 0.367 0.511- 8 1.60 10 1.61 7 1.61 11 1.62 3 0.392 0.610 0.534- 9 1.36 1 1.81 4 0.317 0.845 0.399- 1 1.58 5 0.384 0.846 0.651- 1 1.58 6 0.154 0.739 0.578- 1 1.59 7 0.213 0.460 0.592- 2 1.61 8 0.366 0.262 0.621- 2 1.60 9 0.518 0.642 0.492- 3 1.36 10 0.228 0.304 0.392- 2 1.61 11 0.440 0.422 0.420- 2 1.62 12 0.591 0.306 0.519- 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) 0.304713060 0.769319050 0.536832180 0.316471570 0.367012740 0.511108170 0.391982750 0.610372650 0.534323530 0.317051520 0.845437980 0.398930500 0.384333990 0.845505940 0.650678780 0.154445230 0.739087370 0.578113230 0.213071120 0.460237310 0.592382670 0.365511080 0.261643470 0.620528270 0.517625990 0.642414370 0.492239940 0.228401800 0.303694940 0.392441420 0.439566230 0.421530710 0.420472110 0.591229410 0.306495270 0.519219980 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) 0.30471306 0.76931905 0.53683218 0.31647157 0.36701274 0.51110817 0.39198275 0.61037265 0.53432353 0.31705152 0.84543798 0.39893050 0.38433399 0.84550594 0.65067878 0.15444523 0.73908737 0.57811323 0.21307112 0.46023731 0.59238267 0.36551108 0.26164347 0.62052827 0.51762599 0.64241437 0.49223994 0.22840180 0.30369494 0.39244142 0.43956623 0.42153071 0.42047211 0.59122941 0.30649527 0.51921998 position of ions in cartesian coordinates (Angst): 3.04713060 7.69319050 5.36832180 3.16471570 3.67012740 5.11108170 3.91982750 6.10372650 5.34323530 3.17051520 8.45437980 3.98930500 3.84333990 8.45505940 6.50678780 1.54445230 7.39087370 5.78113230 2.13071120 4.60237310 5.92382670 3.65511080 2.61643470 6.20528270 5.17625990 6.42414370 4.92239940 2.28401800 3.03694940 3.92441420 4.39566230 4.21530710 4.20472110 5.91229410 3.06495270 5.19219980 -------------------------------------------------------------------------------------------------------- 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 241671. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1623. 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 2291 Maximum index for augmentation-charges 4064 (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) : 0.8011213E+03 (-0.2578888E+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 = 1688.33310441 -Hartree energ DENC = -7192.54545230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79268715 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00246066 eigenvalues EBANDS = -442.27533986 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 801.12132870 eV energy without entropy = 801.11886805 energy(sigma->0) = 801.12050848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6972231E+03 (-0.6812306E+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 = 1688.33310441 -Hartree energ DENC = -7192.54545230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79268715 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.02093101 eigenvalues EBANDS = -1139.47505010 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 103.89822680 eV energy without entropy = 103.91915780 energy(sigma->0) = 103.90520380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.1651057E+03 (-0.1643422E+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 = 1688.33310441 -Hartree energ DENC = -7192.54545230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79268715 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00206905 eigenvalues EBANDS = -1304.60377222 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.20749526 eV energy without entropy = -61.20956431 energy(sigma->0) = -61.20818494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4439022E+01 (-0.4424790E+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 = 1688.33310441 -Hartree energ DENC = -7192.54545230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79268715 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01166913 eigenvalues EBANDS = -1309.05239465 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.64651761 eV energy without entropy = -65.65818675 energy(sigma->0) = -65.65040732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.8908685E-01 (-0.8893343E-01) number of electron 76.0000167 magnetization augmentation part 12.0860569 magnetization Broyden mixing: rms(total) = 0.20406E+01 rms(broyden)= 0.20363E+01 rms(prec ) = 0.25325E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7192.54545230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79268715 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1309.14140868 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.73560446 eV energy without entropy = -65.74720078 energy(sigma->0) = -65.73946990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 788 total energy-change (2. order) : 0.1572372E+01 (-0.9748659E+01) number of electron 76.0000111 magnetization augmentation part 10.9645379 magnetization Broyden mixing: rms(total) = 0.21408E+01 rms(broyden)= 0.21334E+01 rms(prec ) = 0.27618E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4794 0.4794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7294.66497450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74032798 PAW double counting = 6489.19293326 -6504.13935404 entropy T*S EENTRO = 0.02828380 eigenvalues EBANDS = -1209.38605699 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.16323230 eV energy without entropy = -64.19151610 energy(sigma->0) = -64.17266023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 899 total energy-change (2. order) : 0.4155830E+01 (-0.4284850E+01) number of electron 76.0000157 magnetization augmentation part 11.2864350 magnetization Broyden mixing: rms(total) = 0.10368E+01 rms(broyden)= 0.10271E+01 rms(prec ) = 0.13829E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8284 1.3173 0.3395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7292.22998486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50126011 PAW double counting = 6929.07001741 -6943.01210741 entropy T*S EENTRO = 0.01160141 eigenvalues EBANDS = -1208.41379750 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.00740264 eV energy without entropy = -60.01900406 energy(sigma->0) = -60.01126978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.6106244E+00 (-0.9180127E+00) number of electron 76.0000110 magnetization augmentation part 11.0061163 magnetization Broyden mixing: rms(total) = 0.12273E+01 rms(broyden)= 0.12232E+01 rms(prec ) = 0.17770E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7193 1.2941 0.6101 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7301.85414525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.20880620 PAW double counting = 7928.02519767 -7941.17594867 entropy T*S EENTRO = -0.14099316 eigenvalues EBANDS = -1199.52530321 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39677823 eV energy without entropy = -59.25578507 energy(sigma->0) = -59.34978051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1306341E+00 (-0.1424988E+01) number of electron 76.0000156 magnetization augmentation part 11.2416564 magnetization Broyden mixing: rms(total) = 0.73682E+00 rms(broyden)= 0.73054E+00 rms(prec ) = 0.11072E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9296 2.0202 0.9308 0.5446 0.2230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7302.70841606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.18746465 PAW double counting = 8116.57614127 -8129.43169441 entropy T*S EENTRO = 0.01260596 eigenvalues EBANDS = -1199.22912192 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52741232 eV energy without entropy = -59.54001827 energy(sigma->0) = -59.53161430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.4937123E+00 (-0.3553710E+00) number of electron 76.0000128 magnetization augmentation part 11.0674312 magnetization Broyden mixing: rms(total) = 0.72194E+00 rms(broyden)= 0.71411E+00 rms(prec ) = 0.90970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8120 1.9844 1.0486 0.4020 0.4020 0.2230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7307.55815534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56286574 PAW double counting = 8764.80261254 -8777.03929998 entropy T*S EENTRO = 0.04690876 eigenvalues EBANDS = -1194.91423988 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.03369997 eV energy without entropy = -59.08060872 energy(sigma->0) = -59.04933622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 993 total energy-change (2. order) :-0.9132759E-01 (-0.5405318E+00) number of electron 76.0000153 magnetization augmentation part 11.2421141 magnetization Broyden mixing: rms(total) = 0.64622E+00 rms(broyden)= 0.64042E+00 rms(prec ) = 0.10036E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8573 2.1676 1.0290 0.8619 0.4966 0.3746 0.2139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7306.84754799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54260986 PAW double counting = 8765.83631033 -8778.00727803 entropy T*S EENTRO = 0.04522131 eigenvalues EBANDS = -1195.75995122 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12502756 eV energy without entropy = -59.17024886 energy(sigma->0) = -59.14010133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2152882E+00 (-0.1213321E+00) number of electron 76.0000142 magnetization augmentation part 11.1271572 magnetization Broyden mixing: rms(total) = 0.21424E+00 rms(broyden)= 0.21004E+00 rms(prec ) = 0.24043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8526 2.2287 1.2395 0.9922 0.5166 0.5166 0.2659 0.2088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7308.39272809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64176170 PAW double counting = 8846.18666895 -8858.29112308 entropy T*S EENTRO = 0.00460201 eigenvalues EBANDS = -1194.12452898 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90973931 eV energy without entropy = -58.91434132 energy(sigma->0) = -58.91127331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.6356110E-02 (-0.5041182E-02) number of electron 76.0000134 magnetization augmentation part 11.1067120 magnetization Broyden mixing: rms(total) = 0.24310E+00 rms(broyden)= 0.24213E+00 rms(prec ) = 0.35359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8617 2.2176 1.5544 0.9782 0.5946 0.5946 0.4266 0.2122 0.3153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7308.49017711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65363494 PAW double counting = 8849.95151801 -8862.01634587 entropy T*S EENTRO = -0.03281147 eigenvalues EBANDS = -1194.04752211 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91609542 eV energy without entropy = -58.88328395 energy(sigma->0) = -58.90515826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.1947509E-01 (-0.3784500E-01) number of electron 76.0000147 magnetization augmentation part 11.1841610 magnetization Broyden mixing: rms(total) = 0.33253E+00 rms(broyden)= 0.33058E+00 rms(prec ) = 0.51576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8774 2.2720 1.8772 0.9097 0.7454 0.5834 0.5834 0.4064 0.2123 0.3069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7308.35201400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63384983 PAW double counting = 8831.80278992 -8843.83555958 entropy T*S EENTRO = 0.04235839 eigenvalues EBANDS = -1194.29260327 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93557051 eV energy without entropy = -58.97792890 energy(sigma->0) = -58.94968997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) : 0.1402787E-01 (-0.1851887E-01) number of electron 76.0000137 magnetization augmentation part 11.1231925 magnetization Broyden mixing: rms(total) = 0.16145E+00 rms(broyden)= 0.15950E+00 rms(prec ) = 0.23896E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9200 2.3370 2.1850 1.0432 0.9100 0.9100 0.4430 0.4430 0.2125 0.4029 0.3137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7308.17706803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.64027568 PAW double counting = 8826.49686922 -8838.50395075 entropy T*S EENTRO = -0.04506289 eigenvalues EBANDS = -1194.39821405 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.92154263 eV energy without entropy = -58.87647974 energy(sigma->0) = -58.90652167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.2881436E-01 (-0.1991755E-01) number of electron 76.0000146 magnetization augmentation part 11.1875048 magnetization Broyden mixing: rms(total) = 0.34158E+00 rms(broyden)= 0.34053E+00 rms(prec ) = 0.52725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9076 2.4579 2.2659 1.0731 0.8661 0.8661 0.5392 0.5392 0.5135 0.2125 0.3247 0.3247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7308.25150862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62569284 PAW double counting = 8811.77170884 -8823.77565979 entropy T*S EENTRO = 0.04182933 eigenvalues EBANDS = -1194.42802778 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.95035699 eV energy without entropy = -58.99218632 energy(sigma->0) = -58.96430010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) : 0.2854609E-01 (-0.4707399E-02) number of electron 76.0000141 magnetization augmentation part 11.1578179 magnetization Broyden mixing: rms(total) = 0.12568E+00 rms(broyden)= 0.12536E+00 rms(prec ) = 0.19358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9376 2.8085 2.1594 1.3120 0.8170 0.8170 0.8122 0.7540 0.4406 0.4406 0.2125 0.3464 0.3305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7308.20464707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63802715 PAW double counting = 8808.47729077 -8820.48088087 entropy T*S EENTRO = 0.00131306 eigenvalues EBANDS = -1194.41852213 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.92181091 eV energy without entropy = -58.92312396 energy(sigma->0) = -58.92224859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 915 total energy-change (2. order) :-0.7217125E-02 (-0.3748633E-02) number of electron 76.0000137 magnetization augmentation part 11.1298413 magnetization Broyden mixing: rms(total) = 0.89096E-01 rms(broyden)= 0.87769E-01 rms(prec ) = 0.13417E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9293 2.7475 2.0754 1.3343 1.0999 1.0999 0.7180 0.7180 0.5467 0.2125 0.4121 0.4121 0.3829 0.3218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7308.16726977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63707971 PAW double counting = 8809.04053686 -8821.04333328 entropy T*S EENTRO = -0.03159848 eigenvalues EBANDS = -1194.43005127 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.92902803 eV energy without entropy = -58.89742955 energy(sigma->0) = -58.91849521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.4580708E-02 (-0.4690756E-03) number of electron 76.0000139 magnetization augmentation part 11.1394167 magnetization Broyden mixing: rms(total) = 0.12502E-01 rms(broyden)= 0.12284E-01 rms(prec ) = 0.18299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 2.7215 2.1531 2.1531 1.0151 0.9534 0.9534 0.7167 0.7167 0.2125 0.4264 0.4264 0.3241 0.3663 0.4294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7308.14734963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63040394 PAW double counting = 8809.69558555 -8821.70123583 entropy T*S EENTRO = -0.01890419 eigenvalues EBANDS = -1194.45771677 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93360874 eV energy without entropy = -58.91470455 energy(sigma->0) = -58.92730734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) :-0.2633850E-02 (-0.2179188E-03) number of electron 76.0000140 magnetization augmentation part 11.1457827 magnetization Broyden mixing: rms(total) = 0.39668E-01 rms(broyden)= 0.39505E-01 rms(prec ) = 0.61834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0836 3.8761 2.5063 2.0881 1.1321 1.1321 1.0970 0.7343 0.7343 0.7502 0.2125 0.4275 0.4275 0.3234 0.3730 0.4392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7308.06903906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62500045 PAW double counting = 8808.52776498 -8820.53736885 entropy T*S EENTRO = -0.01087759 eigenvalues EBANDS = -1194.53733071 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93624259 eV energy without entropy = -58.92536500 energy(sigma->0) = -58.93261673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) :-0.1495573E-02 (-0.7380827E-03) number of electron 76.0000138 magnetization augmentation part 11.1335587 magnetization Broyden mixing: rms(total) = 0.56439E-01 rms(broyden)= 0.56171E-01 rms(prec ) = 0.86547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1323 4.5000 2.6592 2.1718 1.5197 1.0675 0.9337 0.9337 0.7106 0.7106 0.7147 0.2125 0.4252 0.4252 0.3236 0.4389 0.3693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7307.95811963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62240471 PAW double counting = 8809.97276441 -8821.98263654 entropy T*S EENTRO = -0.02634755 eigenvalues EBANDS = -1194.63141176 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93773816 eV energy without entropy = -58.91139061 energy(sigma->0) = -58.92895565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) : 0.3060791E-03 (-0.3500222E-03) number of electron 76.0000139 magnetization augmentation part 11.1421845 magnetization Broyden mixing: rms(total) = 0.13017E-01 rms(broyden)= 0.12592E-01 rms(prec ) = 0.19456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2168 5.4635 2.5692 2.4095 1.8743 1.0811 0.9965 0.9965 0.8332 0.8332 0.7179 0.7179 0.2125 0.4247 0.4247 0.3236 0.4386 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7307.96620636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62089434 PAW double counting = 8811.21458852 -8823.22627203 entropy T*S EENTRO = -0.01505744 eigenvalues EBANDS = -1194.63098730 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93743208 eV energy without entropy = -58.92237464 energy(sigma->0) = -58.93241294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) :-0.7531041E-03 (-0.5236511E-05) number of electron 76.0000139 magnetization augmentation part 11.1425705 magnetization Broyden mixing: rms(total) = 0.16361E-01 rms(broyden)= 0.16334E-01 rms(prec ) = 0.25097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2309 5.8262 2.8556 2.4250 1.8930 1.1298 1.1298 1.0324 0.8017 0.8017 0.6938 0.6938 0.6784 0.2125 0.4249 0.4249 0.3236 0.3692 0.4394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7307.96353570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62061419 PAW double counting = 8812.06264634 -8824.07437704 entropy T*S EENTRO = -0.01426086 eigenvalues EBANDS = -1194.63488031 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93818519 eV energy without entropy = -58.92392433 energy(sigma->0) = -58.93343157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 643 total energy-change (2. order) :-0.4173866E-04 (-0.3992013E-04) number of electron 76.0000139 magnetization augmentation part 11.1397078 magnetization Broyden mixing: rms(total) = 0.61098E-02 rms(broyden)= 0.59835E-02 rms(prec ) = 0.91700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2752 6.4403 2.6282 2.3199 2.3199 1.2123 1.2123 1.0398 1.0398 0.8253 0.8253 0.7750 0.6975 0.6975 0.2125 0.4249 0.4249 0.3236 0.4396 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7307.95613563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62080065 PAW double counting = 8812.37798438 -8824.38959904 entropy T*S EENTRO = -0.01775335 eigenvalues EBANDS = -1194.63913213 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93822693 eV energy without entropy = -58.92047358 energy(sigma->0) = -58.93230914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1431517E-03 (-0.1592356E-04) number of electron 76.0000139 magnetization augmentation part 11.1413778 magnetization Broyden mixing: rms(total) = 0.66151E-02 rms(broyden)= 0.65886E-02 rms(prec ) = 0.10162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 7.1535 3.2414 2.5767 2.1878 1.8255 1.1282 1.1282 0.9966 0.9966 0.7456 0.7456 0.6948 0.6948 0.7290 0.2125 0.4250 0.4250 0.3236 0.3692 0.4395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7307.95237997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62022155 PAW double counting = 8811.81017859 -8823.82178804 entropy T*S EENTRO = -0.01601815 eigenvalues EBANDS = -1194.64419226 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93837008 eV energy without entropy = -58.92235192 energy(sigma->0) = -58.93303069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 611 total energy-change (2. order) :-0.6389170E-04 (-0.4679173E-05) number of electron 76.0000139 magnetization augmentation part 11.1404864 magnetization Broyden mixing: rms(total) = 0.69677E-03 rms(broyden)= 0.60316E-03 rms(prec ) = 0.89362E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3620 7.3274 3.3670 2.4762 2.4762 1.9029 1.2331 1.2331 0.9847 0.9263 0.9263 0.7590 0.7590 0.7051 0.7051 0.2125 0.6261 0.4250 0.4250 0.3236 0.4395 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7307.94718967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62018096 PAW double counting = 8811.78330472 -8823.79456101 entropy T*S EENTRO = -0.01714103 eigenvalues EBANDS = -1194.64863612 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93843397 eV energy without entropy = -58.92129294 energy(sigma->0) = -58.93272029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3005227E-04 (-0.7112950E-06) number of electron 76.0000139 magnetization augmentation part 11.1401657 magnetization Broyden mixing: rms(total) = 0.29902E-02 rms(broyden)= 0.29813E-02 rms(prec ) = 0.45988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 7.5173 3.7519 2.4288 2.4288 2.0198 1.3554 1.3554 1.0699 1.0699 1.0656 0.8770 0.7379 0.7379 0.7015 0.7015 0.6738 0.2125 0.4250 0.4250 0.3236 0.4395 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7307.94725924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62023300 PAW double counting = 8811.59251185 -8823.60382139 entropy T*S EENTRO = -0.01750561 eigenvalues EBANDS = -1194.64823082 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.93846402 eV energy without entropy = -58.92095841 energy(sigma->0) = -58.93262882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) :-0.8196905E-05 (-0.1390409E-05) number of electron 76.0000139 magnetization augmentation part 11.1401657 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1688.33310441 -Hartree energ DENC = -7307.94916036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62025370 PAW double counting = 8811.60690214 -8823.61825312 entropy T*S EENTRO = -0.01687862 eigenvalues EBANDS = -1194.64694415 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy 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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.2159331 -8.7588073 -12.7916069 0.4497496 0.5115905 -0.0404919 in kB -16.3677365 -14.0331624 -20.4944225 0.7205786 0.8196587 -0.0648751 external PRESSURE = -16.9651071 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 ----------------------------------------------------------------------------------------------- 0.404E+02 -.428E+02 -.120E+00 -.387E+02 0.412E+02 0.296E+00 -.197E+01 0.164E+01 -.118E-01 0.521E-02 -.869E-02 -.892E-04 0.453E+02 0.500E+02 -.562E+01 -.480E+02 -.536E+02 0.515E+01 0.233E+01 0.308E+01 0.377E+00 -.412E-02 0.815E-02 -.393E-03 0.665E+02 0.610E+01 -.914E+02 -.838E+02 -.317E+02 0.106E+03 0.176E+02 0.260E+02 -.142E+02 -.288E-04 0.694E-02 -.106E-02 0.304E+02 -.196E+03 0.337E+03 -.262E+02 0.221E+03 -.382E+03 -.433E+01 -.249E+02 0.446E+02 0.267E-02 -.105E-01 0.451E-02 -.135E+03 -.207E+03 -.309E+03 0.160E+03 0.231E+03 0.345E+03 -.259E+02 -.242E+02 -.363E+02 -.129E-03 -.133E-01 -.479E-02 0.383E+03 -.662E+02 -.105E+03 -.431E+03 0.560E+02 0.118E+03 0.484E+02 0.104E+02 -.136E+02 0.105E-01 -.468E-02 -.166E-02 0.329E+03 -.165E+02 -.225E+03 -.360E+03 0.416E+02 0.250E+03 0.309E+02 -.255E+02 -.248E+02 0.687E-02 0.115E-01 -.285E-02 -.217E+02 0.258E+03 -.306E+03 0.383E+02 -.290E+03 0.339E+03 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5.34324 0.314460 0.328302 0.303787 3.17052 8.45438 3.98930 -0.132307 -0.007300 0.062532 3.84334 8.45506 6.50679 -0.225083 0.175404 -0.012281 1.54445 7.39087 5.78113 0.414617 0.245264 -0.183975 2.13071 4.60237 5.92383 0.114959 -0.399781 -0.405800 3.65511 2.61643 6.20528 -0.435376 0.345462 -0.524634 5.17626 6.42414 4.92240 0.280428 0.310095 -0.014322 2.28402 3.03695 3.92441 0.148326 -0.037825 0.693159 4.39566 4.21531 4.20472 -0.565612 -0.095956 -0.030083 5.91229 3.06495 5.19220 0.573571 -0.273194 0.040619 ----------------------------------------------------------------------------------- total drift: 0.008176 0.017039 0.003478 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.9384722193 eV energy without entropy= -58.9215935971 energy(sigma->0) = -58.93284601 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.636 0.942 0.487 2.064 2 0.601 0.899 0.498 1.998 3 1.084 1.831 0.028 2.942 4 1.477 3.742 0.006 5.225 5 1.477 3.740 0.006 5.223 6 1.477 3.738 0.006 5.221 7 1.476 3.743 0.006 5.225 8 1.477 3.738 0.006 5.221 9 1.497 3.631 0.015 5.143 10 1.475 3.743 0.006 5.223 11 1.487 3.709 0.006 5.202 12 1.496 3.564 0.000 5.061 -------------------------------------------------- tot 15.66 37.02 1.07 53.75 total amount of memory used by VASP MPI-rank0 241671. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1623. 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): 203.956 User time (sec): 202.840 System time (sec): 1.116 Elapsed time (sec): 204.143 Maximum memory used (kb): 920544. Average memory used (kb): N/A Minor page faults: 207832 Major page faults: 0 Voluntary context switches: 3247