vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 22:53:10 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 0.306 0.762 0.540- 6 1.56 5 1.58 4 1.58 3 1.72 2 0.293 0.388 0.545- 8 1.45 7 1.48 10 1.55 3 0.373 0.604 0.524- 9 1.41 1 1.72 4 0.315 0.843 0.405- 1 1.58 5 0.384 0.841 0.652- 1 1.58 6 0.157 0.743 0.583- 1 1.56 7 0.170 0.437 0.611- 2 1.48 8 0.344 0.284 0.631- 2 1.45 9 0.504 0.619 0.475- 3 1.41 10 0.271 0.335 0.401- 2 1.55 11 0.499 0.387 0.390- 12 1.59 12 0.610 0.330 0.490- 11 1.59 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) 0.305585400 0.762464580 0.540493470 0.292695400 0.387875440 0.545002160 0.372694310 0.604420580 0.524093740 0.314694200 0.843237340 0.404959170 0.384219850 0.841047610 0.652067240 0.156647940 0.742547950 0.582821940 0.169598120 0.436600050 0.611034640 0.344061970 0.283704650 0.631321410 0.503934560 0.618623910 0.475094860 0.271228340 0.335084680 0.401118520 0.499451150 0.386823930 0.389527540 0.609592480 0.330321060 0.489736060 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) 0.30558540 0.76246458 0.54049347 0.29269540 0.38787544 0.54500216 0.37269431 0.60442058 0.52409374 0.31469420 0.84323734 0.40495917 0.38421985 0.84104761 0.65206724 0.15664794 0.74254795 0.58282194 0.16959812 0.43660005 0.61103464 0.34406197 0.28370465 0.63132141 0.50393456 0.61862391 0.47509486 0.27122834 0.33508468 0.40111852 0.49945115 0.38682393 0.38952754 0.60959248 0.33032106 0.48973606 position of ions in cartesian coordinates (Angst): 3.05585400 7.62464580 5.40493470 2.92695400 3.87875440 5.45002160 3.72694310 6.04420580 5.24093740 3.14694200 8.43237340 4.04959170 3.84219850 8.41047610 6.52067240 1.56647940 7.42547950 5.82821940 1.69598120 4.36600050 6.11034640 3.44061970 2.83704650 6.31321410 5.03934560 6.18623910 4.75094860 2.71228340 3.35084680 4.01118520 4.99451150 3.86823930 3.89527540 6.09592480 3.30321060 4.89736060 -------------------------------------------------------------------------------------------------------- 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 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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 2270 Maximum index for augmentation-charges 4062 (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 : 896 total energy-change (2. order) : 0.8083430E+03 (-0.2581760E+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 = 1618.96838722 -Hartree energ DENC = -7111.97807328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.08296061 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00355692 eigenvalues EBANDS = -446.54765925 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 808.34304087 eV energy without entropy = 808.33948395 energy(sigma->0) = 808.34185523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6971755E+03 (-0.6808161E+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 = 1618.96838722 -Hartree energ DENC = -7111.97807328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.08296061 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00556713 eigenvalues EBANDS = -1143.72516449 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 111.16754585 eV energy without entropy = 111.16197872 energy(sigma->0) = 111.16569014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.1684216E+03 (-0.1678608E+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 = 1618.96838722 -Hartree energ DENC = -7111.97807328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.08296061 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00627865 eigenvalues EBANDS = -1312.14749063 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.25406878 eV energy without entropy = -57.26034742 energy(sigma->0) = -57.25616166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.4905063E+01 (-0.4886068E+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 = 1618.96838722 -Hartree energ DENC = -7111.97807328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.08296061 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159888 eigenvalues EBANDS = -1317.05787403 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.15913195 eV energy without entropy = -62.17073083 energy(sigma->0) = -62.16299824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.5786367E-01 (-0.5778392E-01) number of electron 76.0000040 magnetization augmentation part 11.8984196 magnetization Broyden mixing: rms(total) = 0.22305E+01 rms(broyden)= 0.22233E+01 rms(prec ) = 0.25258E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7111.97807328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.08296061 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1317.11573525 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.21699562 eV energy without entropy = -62.22859205 energy(sigma->0) = -62.22086109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) : 0.2461394E+01 (-0.5015721E+01) number of electron 76.0000166 magnetization augmentation part 11.5745039 magnetization Broyden mixing: rms(total) = 0.19124E+01 rms(broyden)= 0.19060E+01 rms(prec ) = 0.26395E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6152 0.6152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7204.24489442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09010667 PAW double counting = 6693.09160133 -6707.34961533 entropy T*S EENTRO = 0.01159712 eigenvalues EBANDS = -1226.05528791 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.75560153 eV energy without entropy = -59.76719866 energy(sigma->0) = -59.75946724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 901 total energy-change (2. order) : 0.1139068E+01 (-0.7567527E+01) number of electron 76.0000041 magnetization augmentation part 11.0942514 magnetization Broyden mixing: rms(total) = 0.11464E+01 rms(broyden)= 0.11374E+01 rms(prec ) = 0.13512E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8988 1.4782 0.3194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7223.24126196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28545017 PAW double counting = 7314.18528520 -7328.69706933 entropy T*S EENTRO = 0.02443502 eigenvalues EBANDS = -1206.87426403 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.61653393 eV energy without entropy = -58.64096895 energy(sigma->0) = -58.62467893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) : 0.7496685E+00 (-0.9106120E-01) number of electron 76.0000039 magnetization augmentation part 11.0730638 magnetization Broyden mixing: rms(total) = 0.74691E+00 rms(broyden)= 0.74637E+00 rms(prec ) = 0.97137E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1817 0.3670 1.0172 2.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7231.77535890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.86817401 PAW double counting = 8762.88944564 -8776.32621263 entropy T*S EENTRO = 0.03726201 eigenvalues EBANDS = -1199.26106655 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.86686541 eV energy without entropy = -57.90412742 energy(sigma->0) = -57.87928608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 807 total energy-change (2. order) : 0.8806876E+00 (-0.3631709E+00) number of electron 76.0000045 magnetization augmentation part 11.1118344 magnetization Broyden mixing: rms(total) = 0.35674E+00 rms(broyden)= 0.35636E+00 rms(prec ) = 0.50060E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0154 2.2020 1.0056 0.3494 0.5048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7234.35964343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.06976624 PAW double counting = 9875.12620609 -9887.62801983 entropy T*S EENTRO = 0.01209334 eigenvalues EBANDS = -1196.90747117 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.98617777 eV energy without entropy = -56.99827111 energy(sigma->0) = -56.99020889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) : 0.1247921E+00 (-0.1475455E-01) number of electron 76.0000045 magnetization augmentation part 11.1129640 magnetization Broyden mixing: rms(total) = 0.32329E+00 rms(broyden)= 0.32324E+00 rms(prec ) = 0.46387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0775 2.1511 0.3625 1.0063 0.9339 0.9339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7234.33328910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05656378 PAW double counting = 9901.62199769 -9914.08337394 entropy T*S EENTRO = 0.03329404 eigenvalues EBANDS = -1196.85746911 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.86138563 eV energy without entropy = -56.89467967 energy(sigma->0) = -56.87248364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.9116124E-01 (-0.1619948E+00) number of electron 76.0000124 magnetization augmentation part 11.3433587 magnetization Broyden mixing: rms(total) = 0.92907E+00 rms(broyden)= 0.92159E+00 rms(prec ) = 0.13415E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9362 2.0518 1.0843 0.8485 0.8485 0.3922 0.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7234.05221829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02098657 PAW double counting = 9859.20338081 -9871.65623665 entropy T*S EENTRO = -0.09677526 eigenvalues EBANDS = -1197.07257506 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.95254687 eV energy without entropy = -56.85577161 energy(sigma->0) = -56.92028845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 893 total energy-change (2. order) :-0.5249811E-02 (-0.4978599E+00) number of electron 76.0000045 magnetization augmentation part 11.1163015 magnetization Broyden mixing: rms(total) = 0.35022E+00 rms(broyden)= 0.33782E+00 rms(prec ) = 0.48502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0612 2.0520 2.0520 1.0255 1.0255 0.4268 0.4231 0.4231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7235.25193182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11014295 PAW double counting = 9818.85932201 -9831.34919633 entropy T*S EENTRO = 0.01189786 eigenvalues EBANDS = -1196.03892236 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.95779668 eV energy without entropy = -56.96969454 energy(sigma->0) = -56.96176263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.3940159E-01 (-0.4950348E-02) number of electron 76.0000042 magnetization augmentation part 11.1113250 magnetization Broyden mixing: rms(total) = 0.36718E+00 rms(broyden)= 0.36641E+00 rms(prec ) = 0.52866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0407 2.2314 2.2314 1.0351 0.7996 0.7996 0.3816 0.4233 0.4233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7236.48545194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11356110 PAW double counting = 9811.90721609 -9824.36610710 entropy T*S EENTRO = 0.04619782 eigenvalues EBANDS = -1194.83470207 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.91839509 eV energy without entropy = -56.96459291 energy(sigma->0) = -56.93379436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.7756274E-01 (-0.7128690E-02) number of electron 76.0000073 magnetization augmentation part 11.2009808 magnetization Broyden mixing: rms(total) = 0.14723E+00 rms(broyden)= 0.14103E+00 rms(prec ) = 0.20746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0791 2.4022 2.0896 1.0600 1.0600 0.9587 0.9587 0.3776 0.4023 0.4023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7236.87833692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13764812 PAW double counting = 9823.05510851 -9835.50057329 entropy T*S EENTRO = -0.07336496 eigenvalues EBANDS = -1194.28220481 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.84083235 eV energy without entropy = -56.76746739 energy(sigma->0) = -56.81637736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) :-0.2701403E-01 (-0.6016858E-03) number of electron 76.0000073 magnetization augmentation part 11.1982890 magnetization Broyden mixing: rms(total) = 0.13326E+00 rms(broyden)= 0.13306E+00 rms(prec ) = 0.19408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0657 2.5321 1.7992 1.1525 1.1525 1.1317 0.8481 0.8481 0.3781 0.4073 0.4073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7237.21132068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.13022380 PAW double counting = 9829.71821447 -9842.15264110 entropy T*S EENTRO = -0.07185294 eigenvalues EBANDS = -1193.98136093 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.86784638 eV energy without entropy = -56.79599344 energy(sigma->0) = -56.84389540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) : 0.6399849E-02 (-0.6548341E-03) number of electron 76.0000062 magnetization augmentation part 11.1670408 magnetization Broyden mixing: rms(total) = 0.37875E-01 rms(broyden)= 0.34857E-01 rms(prec ) = 0.51903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1169 2.4760 2.1229 1.2573 1.2573 1.0624 1.0624 0.9265 0.9265 0.4079 0.4079 0.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7237.50981232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14249634 PAW double counting = 9838.12342327 -9850.55280499 entropy T*S EENTRO = -0.04237244 eigenvalues EBANDS = -1193.72326741 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.86144653 eV energy without entropy = -56.81907410 energy(sigma->0) = -56.84732239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.8285890E-02 (-0.6182144E-04) number of electron 76.0000062 magnetization augmentation part 11.1686054 magnetization Broyden mixing: rms(total) = 0.25932E-01 rms(broyden)= 0.25851E-01 rms(prec ) = 0.38003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1624 2.5895 2.5895 1.4285 1.4285 1.0329 1.0329 0.8902 0.8813 0.8813 0.3784 0.4078 0.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7237.83917004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14292958 PAW double counting = 9834.31779138 -9846.74842247 entropy T*S EENTRO = -0.04437895 eigenvalues EBANDS = -1193.39937292 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.86973242 eV energy without entropy = -56.82535348 energy(sigma->0) = -56.85493944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.2525036E-02 (-0.3324727E-03) number of electron 76.0000070 magnetization augmentation part 11.1903720 magnetization Broyden mixing: rms(total) = 0.94097E-01 rms(broyden)= 0.93443E-01 rms(prec ) = 0.13641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1971 3.1004 2.4906 1.5189 1.5189 1.1107 1.1107 0.8721 0.8721 0.8866 0.8866 0.3783 0.4078 0.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7238.05090262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14155663 PAW double counting = 9830.60844003 -9843.03892511 entropy T*S EENTRO = -0.06577194 eigenvalues EBANDS = -1193.16754545 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.87225746 eV energy without entropy = -56.80648552 energy(sigma->0) = -56.85033348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.3557192E-02 (-0.4049351E-03) number of electron 76.0000062 magnetization augmentation part 11.1662405 magnetization Broyden mixing: rms(total) = 0.38455E-01 rms(broyden)= 0.37014E-01 rms(prec ) = 0.54312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1776 3.2809 2.4286 1.5430 1.5430 1.0808 1.0808 0.9696 0.9696 0.8776 0.8776 0.4079 0.4079 0.3783 0.6407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7238.18671901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14626034 PAW double counting = 9832.09182798 -9844.52204477 entropy T*S EENTRO = -0.04193742 eigenvalues EBANDS = -1193.05697838 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.86870027 eV energy without entropy = -56.82676284 energy(sigma->0) = -56.85472112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.2826197E-02 (-0.5343849E-04) number of electron 76.0000064 magnetization augmentation part 11.1741664 magnetization Broyden mixing: rms(total) = 0.64838E-02 rms(broyden)= 0.61356E-02 rms(prec ) = 0.89684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3034 4.6472 2.5176 2.1391 1.4050 1.4050 1.0549 1.0549 0.3783 0.4078 0.4078 0.9411 0.9411 0.7800 0.7800 0.6905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7238.21650893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14353445 PAW double counting = 9832.48775664 -9844.91827799 entropy T*S EENTRO = -0.05053813 eigenvalues EBANDS = -1193.01838352 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.87152646 eV energy without entropy = -56.82098833 energy(sigma->0) = -56.85468042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.4323808E-03 (-0.3258322E-05) number of electron 76.0000065 magnetization augmentation part 11.1747037 magnetization Broyden mixing: rms(total) = 0.82831E-02 rms(broyden)= 0.82595E-02 rms(prec ) = 0.12064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 5.2649 2.6520 2.3684 1.5869 1.5869 1.0658 1.0658 0.3783 0.4078 0.4078 0.9997 0.8591 0.8591 0.8306 0.8306 0.7637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7238.22989101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14216539 PAW double counting = 9832.30119475 -9844.73205912 entropy T*S EENTRO = -0.05094832 eigenvalues EBANDS = -1193.00331154 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.87195884 eV energy without entropy = -56.82101053 energy(sigma->0) = -56.85497607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 711 total energy-change (2. order) :-0.1748743E-03 (-0.1061326E-04) number of electron 76.0000063 magnetization augmentation part 11.1709596 magnetization Broyden mixing: rms(total) = 0.12186E-01 rms(broyden)= 0.12049E-01 rms(prec ) = 0.17566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4140 6.0658 2.7117 2.4561 1.5716 1.5716 1.0293 1.0293 1.0780 1.0780 0.4078 0.4078 0.3783 0.7948 0.7948 0.9728 0.9728 0.7167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7238.24716838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14210239 PAW double counting = 9833.34399595 -9845.77528419 entropy T*S EENTRO = -0.04705116 eigenvalues EBANDS = -1192.98961933 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.87213372 eV energy without entropy = -56.82508256 energy(sigma->0) = -56.85645000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.9928672E-05 (-0.4465111E-05) number of electron 76.0000063 magnetization augmentation part 11.1709596 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1618.96838722 -Hartree energ DENC = -7238.23310245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14133965 PAW double counting = 9833.15799458 -9845.58916739 entropy T*S EENTRO = -0.04968909 eigenvalues EBANDS = -1193.00040994 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.87214365 eV energy without entropy = -56.82245456 energy(sigma->0) = -56.85558062 -------------------------------------------------------------------------------------------------------- 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 -95.5167 2 -96.5162 3 -75.0641 4 -85.6899 5 -85.6746 6 -85.9239 7 -86.7745 8 -87.1895 9 -86.1996 10 -86.2575 11 -85.6673 12 -85.3370 E-fermi : -5.8153 XC(G=0): -2.2001 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1683 2.00000 2 -31.1579 2.00000 3 -30.7390 2.00000 4 -30.5180 2.00000 5 -30.4536 2.00000 6 -29.9099 2.00000 7 -29.8311 2.00000 8 -29.6585 2.00000 9 -26.3578 2.00000 10 -19.6378 2.00000 11 -14.7470 2.00000 12 -14.0560 2.00000 13 -13.1785 2.00000 14 -13.0886 2.00000 15 -12.9759 2.00000 16 -12.6203 2.00000 17 -12.3725 2.00000 18 -12.1862 2.00000 19 -12.0657 2.00000 20 -11.8945 2.00000 21 -11.7072 2.00000 22 -11.4995 2.00000 23 -11.0672 2.00000 24 -10.9257 2.00000 25 -10.8350 2.00000 26 -10.6841 2.00000 27 -10.6667 2.00000 28 -10.6144 2.00000 29 -10.4167 2.00000 30 -10.1093 2.00000 31 -9.9295 2.00000 32 -9.8399 2.00000 33 -9.6536 2.00000 34 -9.6063 2.00000 35 -7.9839 2.00000 36 -7.7997 2.00000 37 -7.6249 2.00000 38 -5.9091 1.70506 39 -5.7188 0.27945 40 -2.4517 -0.00000 41 -1.2000 -0.00000 42 -0.0695 0.00000 43 0.9095 0.00000 44 1.1350 0.00000 45 1.3412 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1694 2.00000 2 -31.1592 2.00000 3 -30.7404 2.00000 4 -30.5193 2.00000 5 -30.4548 2.00000 6 -29.9114 2.00000 7 -29.8323 2.00000 8 -29.6598 2.00000 9 -26.3594 2.00000 10 -19.6382 2.00000 11 -14.7477 2.00000 12 -14.0567 2.00000 13 -13.1796 2.00000 14 -13.0896 2.00000 15 -12.9769 2.00000 16 -12.6213 2.00000 17 -12.3737 2.00000 18 -12.1871 2.00000 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energy(sigma->0) = -56.85558062 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.633 0.979 0.533 2.145 2 0.646 1.020 0.619 2.286 3 0.998 1.964 0.022 2.984 4 1.475 3.750 0.006 5.231 5 1.475 3.753 0.006 5.234 6 1.474 3.759 0.006 5.240 7 1.476 3.796 0.008 5.280 8 1.478 3.806 0.009 5.293 9 1.492 3.640 0.012 5.145 10 1.478 3.758 0.007 5.243 11 1.507 3.548 0.005 5.060 12 1.507 3.535 0.004 5.047 -------------------------------------------------- tot 15.64 37.31 1.24 54.19 total amount of memory used by VASP MPI-rank0 241666. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1618. 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): 195.751 User time (sec): 194.863 System time (sec): 0.888 Elapsed time (sec): 195.888 Maximum memory used (kb): 916472. Average memory used (kb): N/A Minor page faults: 173713 Major page faults: 0 Voluntary context switches: 2636