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 02:10:23 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 0.302 0.746 0.540- 6 1.58 5 1.58 4 1.58 3 1.77 2 0.311 0.414 0.524- 8 1.58 10 1.60 7 1.61 3 1.80 11 2.00 3 0.371 0.584 0.524- 9 1.41 1 1.77 2 1.80 4 0.319 0.820 0.401- 1 1.58 5 0.385 0.821 0.652- 1 1.58 6 0.150 0.739 0.581- 1 1.58 7 0.179 0.461 0.603- 2 1.61 8 0.375 0.309 0.624- 2 1.58 9 0.507 0.614 0.498- 3 1.41 10 0.242 0.352 0.394- 2 1.60 11 0.476 0.385 0.415- 12 1.62 2 2.00 12 0.607 0.327 0.492- 11 1.62 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) 0.301831490 0.746191430 0.540101060 0.311253330 0.413888280 0.523960050 0.371309970 0.584036820 0.523792970 0.318706930 0.820334540 0.401383260 0.385202390 0.820929170 0.651541870 0.149781170 0.739215910 0.580891920 0.179070530 0.460682910 0.602951790 0.375391580 0.309318550 0.623675540 0.506836860 0.614223460 0.498050570 0.241661200 0.352110070 0.393763260 0.476392060 0.384758620 0.415043570 0.606966210 0.327062020 0.492114880 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) 0.30183149 0.74619143 0.54010106 0.31125333 0.41388828 0.52396005 0.37130997 0.58403682 0.52379297 0.31870693 0.82033454 0.40138326 0.38520239 0.82092917 0.65154187 0.14978117 0.73921591 0.58089192 0.17907053 0.46068291 0.60295179 0.37539158 0.30931855 0.62367554 0.50683686 0.61422346 0.49805057 0.24166120 0.35211007 0.39376326 0.47639206 0.38475862 0.41504357 0.60696621 0.32706202 0.49211488 position of ions in cartesian coordinates (Angst): 3.01831490 7.46191430 5.40101060 3.11253330 4.13888280 5.23960050 3.71309970 5.84036820 5.23792970 3.18706930 8.20334540 4.01383260 3.85202390 8.20929170 6.51541870 1.49781170 7.39215910 5.80891920 1.79070530 4.60682910 6.02951790 3.75391580 3.09318550 6.23675540 5.06836860 6.14223460 4.98050570 2.41661200 3.52110070 3.93763260 4.76392060 3.84758620 4.15043570 6.06966210 3.27062020 4.92114880 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2271 Maximum index for augmentation-charges 4063 (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 : 912 total energy-change (2. order) : 0.7944336E+03 (-0.2591126E+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 = 1906.58250559 -Hartree energ DENC = -7409.39973426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49632872 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00083066 eigenvalues EBANDS = -451.05855973 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 794.43357832 eV energy without entropy = 794.43440898 energy(sigma->0) = 794.43385521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6921757E+03 (-0.6728875E+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 = 1906.58250559 -Hartree energ DENC = -7409.39973426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49632872 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00160576 eigenvalues EBANDS = -1143.23673140 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.25784307 eV energy without entropy = 102.25623731 energy(sigma->0) = 102.25730782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1617257E+03 (-0.1612689E+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 = 1906.58250559 -Hartree energ DENC = -7409.39973426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49632872 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01075878 eigenvalues EBANDS = -1304.97154572 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46781823 eV energy without entropy = -59.47857701 energy(sigma->0) = -59.47140449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4558091E+01 (-0.4520749E+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 = 1906.58250559 -Hartree energ DENC = -7409.39973426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49632872 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161908 eigenvalues EBANDS = -1309.53049718 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.02590940 eV energy without entropy = -64.03752847 energy(sigma->0) = -64.02978242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.1001972E+00 (-0.1000394E+00) number of electron 76.0000199 magnetization augmentation part 11.8369733 magnetization Broyden mixing: rms(total) = 0.20373E+01 rms(broyden)= 0.20286E+01 rms(prec ) = 0.23409E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7409.39973426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.49632872 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1309.63067167 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.12610657 eV energy without entropy = -64.13770296 energy(sigma->0) = -64.12997203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2433164E+01 (-0.4769401E+01) number of electron 76.0000152 magnetization augmentation part 11.5116416 magnetization Broyden mixing: rms(total) = 0.17768E+01 rms(broyden)= 0.17691E+01 rms(prec ) = 0.24541E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5934 0.5934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7492.88579119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13589000 PAW double counting = 6467.13851854 -6481.14279690 entropy T*S EENTRO = 0.01159714 eigenvalues EBANDS = -1227.26536942 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.69294246 eV energy without entropy = -61.70453960 energy(sigma->0) = -61.69680817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) : 0.1082089E+01 (-0.6459394E+01) number of electron 76.0000171 magnetization augmentation part 11.0691446 magnetization Broyden mixing: rms(total) = 0.11221E+01 rms(broyden)= 0.11111E+01 rms(prec ) = 0.13208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8514 1.3855 0.3174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7508.95783817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.24416419 PAW double counting = 6962.32770674 -6976.49225139 entropy T*S EENTRO = 0.02363104 eigenvalues EBANDS = -1211.07127558 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.61085379 eV energy without entropy = -60.63448483 energy(sigma->0) = -60.61873081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.7352823E+00 (-0.1051365E+00) number of electron 76.0000174 magnetization augmentation part 11.0691085 magnetization Broyden mixing: rms(total) = 0.70703E+00 rms(broyden)= 0.70638E+00 rms(prec ) = 0.90433E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0205 0.3721 0.8983 1.7912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7514.76984386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70336642 PAW double counting = 8084.99217087 -8098.11381986 entropy T*S EENTRO = 0.03223327 eigenvalues EBANDS = -1206.03468768 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.87557147 eV energy without entropy = -59.90780474 energy(sigma->0) = -59.88631589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.6282456E+00 (-0.1375552E+00) number of electron 76.0000170 magnetization augmentation part 11.0861644 magnetization Broyden mixing: rms(total) = 0.45544E+00 rms(broyden)= 0.45521E+00 rms(prec ) = 0.62272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9880 1.9851 0.9753 0.3516 0.6400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7517.14668952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.96324950 PAW double counting = 8704.25909695 -8716.70372640 entropy T*S EENTRO = 0.01160035 eigenvalues EBANDS = -1203.94586609 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.24732583 eV energy without entropy = -59.25892618 energy(sigma->0) = -59.25119261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 835 total energy-change (2. order) : 0.1948829E+00 (-0.1284407E+00) number of electron 76.0000167 magnetization augmentation part 11.1705573 magnetization Broyden mixing: rms(total) = 0.21465E+00 rms(broyden)= 0.20803E+00 rms(prec ) = 0.28309E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0143 2.0241 1.3224 0.3443 0.7227 0.6581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7518.02332006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99447286 PAW double counting = 8867.66980649 -8879.90895179 entropy T*S EENTRO = -0.00311643 eigenvalues EBANDS = -1203.09634333 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.05244288 eV energy without entropy = -59.04932645 energy(sigma->0) = -59.05140407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.7385172E-01 (-0.6747457E-01) number of electron 76.0000172 magnetization augmentation part 11.1037035 magnetization Broyden mixing: rms(total) = 0.28496E+00 rms(broyden)= 0.28264E+00 rms(prec ) = 0.40944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1121 2.4332 1.6420 1.0861 0.3393 0.5860 0.5860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7518.23470907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98365943 PAW double counting = 8882.72617361 -8894.87720826 entropy T*S EENTRO = 0.05008676 eigenvalues EBANDS = -1203.08930644 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.12629460 eV energy without entropy = -59.17638135 energy(sigma->0) = -59.14299018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1034408E+00 (-0.2613598E+00) number of electron 76.0000157 magnetization augmentation part 11.3094601 magnetization Broyden mixing: rms(total) = 0.92632E+00 rms(broyden)= 0.91882E+00 rms(prec ) = 0.13265E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0187 2.1924 1.9017 1.0295 0.8473 0.5621 0.3548 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7518.87379358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02033783 PAW double counting = 8891.74556871 -8903.84492740 entropy T*S EENTRO = -0.01176365 eigenvalues EBANDS = -1202.58016667 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22973539 eV energy without entropy = -59.21797174 energy(sigma->0) = -59.22581417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 972 total energy-change (2. order) : 0.2163910E+00 (-0.3784244E+00) number of electron 76.0000172 magnetization augmentation part 11.1026991 magnetization Broyden mixing: rms(total) = 0.29465E+00 rms(broyden)= 0.27700E+00 rms(prec ) = 0.40133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0623 2.4529 2.0016 1.0169 1.0169 0.8573 0.5854 0.3503 0.2173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7519.97722386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.14312819 PAW double counting = 8887.74480628 -8899.86137838 entropy T*S EENTRO = 0.04966268 eigenvalues EBANDS = -1201.42734872 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.01334444 eV energy without entropy = -59.06300712 energy(sigma->0) = -59.02989866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 774 total energy-change (2. order) :-0.7636079E-01 (-0.1094716E-01) number of electron 76.0000170 magnetization augmentation part 11.1337135 magnetization Broyden mixing: rms(total) = 0.90728E-01 rms(broyden)= 0.90709E-01 rms(prec ) = 0.13016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9687 2.4425 1.9873 0.9864 0.9222 0.9222 0.5713 0.3467 0.3181 0.2219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7520.34127501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09375953 PAW double counting = 8884.69857765 -8896.79900523 entropy T*S EENTRO = 0.02344825 eigenvalues EBANDS = -1201.08021979 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.08970523 eV energy without entropy = -59.11315348 energy(sigma->0) = -59.09752131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2159347E-02 (-0.1377944E-02) number of electron 76.0000169 magnetization augmentation part 11.1463981 magnetization Broyden mixing: rms(total) = 0.14872E-01 rms(broyden)= 0.12637E-01 rms(prec ) = 0.18560E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0367 2.5121 2.0393 1.1893 0.9020 0.9020 0.9105 0.7479 0.5938 0.3509 0.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7520.38941636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09395118 PAW double counting = 8884.15573844 -8896.25206912 entropy T*S EENTRO = 0.01233085 eigenvalues EBANDS = -1201.02309024 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.08754588 eV energy without entropy = -59.09987672 energy(sigma->0) = -59.09165616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 881 total energy-change (2. order) :-0.5750165E-02 (-0.7504605E-03) number of electron 76.0000168 magnetization augmentation part 11.1573250 magnetization Broyden mixing: rms(total) = 0.54809E-01 rms(broyden)= 0.54203E-01 rms(prec ) = 0.78816E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1401 2.6127 2.6127 1.6268 0.9922 0.9922 1.0444 0.7749 0.7093 0.6056 0.3509 0.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7520.54869980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09311993 PAW double counting = 8881.24559391 -8893.33085167 entropy T*S EENTRO = 0.00379983 eigenvalues EBANDS = -1200.87126763 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09329604 eV energy without entropy = -59.09709588 energy(sigma->0) = -59.09456265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) : 0.2081864E-03 (-0.3135112E-03) number of electron 76.0000168 magnetization augmentation part 11.1506261 magnetization Broyden mixing: rms(total) = 0.16268E-01 rms(broyden)= 0.16094E-01 rms(prec ) = 0.23673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1298 2.4409 2.3055 1.8801 1.2655 1.0262 1.0262 0.9018 0.9018 0.6195 0.6195 0.3509 0.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7520.73132522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09489586 PAW double counting = 8877.79761753 -8889.87603747 entropy T*S EENTRO = 0.00793006 eigenvalues EBANDS = -1200.70117799 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09308786 eV energy without entropy = -59.10101791 energy(sigma->0) = -59.09573121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1810136E-02 (-0.2126468E-03) number of electron 76.0000168 magnetization augmentation part 11.1562050 magnetization Broyden mixing: rms(total) = 0.49561E-01 rms(broyden)= 0.49471E-01 rms(prec ) = 0.71732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1493 2.5432 2.5432 1.8422 1.3657 1.0889 1.0889 0.8873 0.8873 0.8608 0.6318 0.6318 0.3509 0.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7520.78065202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09376795 PAW double counting = 8879.20233362 -8891.27963750 entropy T*S EENTRO = 0.00393079 eigenvalues EBANDS = -1200.64965019 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09489799 eV energy without entropy = -59.09882878 energy(sigma->0) = -59.09620826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 887 total energy-change (2. order) : 0.1197840E-02 (-0.3652187E-03) number of electron 76.0000168 magnetization augmentation part 11.1487057 magnetization Broyden mixing: rms(total) = 0.66603E-02 rms(broyden)= 0.53019E-02 rms(prec ) = 0.77843E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2049 2.8591 2.6863 1.9003 1.4290 1.4290 1.0283 1.0283 0.9170 0.8987 0.8987 0.6122 0.6122 0.3509 0.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7520.84736966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09493253 PAW double counting = 8879.48217925 -8891.56091949 entropy T*S EENTRO = 0.00955328 eigenvalues EBANDS = -1200.58708544 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09370015 eV energy without entropy = -59.10325343 energy(sigma->0) = -59.09688458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1563160E-02 (-0.8128266E-05) number of electron 76.0000168 magnetization augmentation part 11.1482424 magnetization Broyden mixing: rms(total) = 0.28301E-02 rms(broyden)= 0.26295E-02 rms(prec ) = 0.40098E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2678 3.6755 2.5480 1.8766 1.8766 1.3205 1.3205 1.0261 1.0261 0.8495 0.8495 0.8426 0.6179 0.6179 0.3509 0.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7520.92384825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09543885 PAW double counting = 8879.43034893 -8891.51080674 entropy T*S EENTRO = 0.00989181 eigenvalues EBANDS = -1200.51129729 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09526331 eV energy without entropy = -59.10515513 energy(sigma->0) = -59.09856058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.2898596E-03 (-0.1276561E-04) number of electron 76.0000169 magnetization augmentation part 11.1469911 magnetization Broyden mixing: rms(total) = 0.53650E-02 rms(broyden)= 0.52666E-02 rms(prec ) = 0.75764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 5.0686 2.2759 2.2759 2.0385 1.6369 1.1928 1.1928 0.9539 0.9539 0.3509 0.9870 0.8575 0.8575 0.6167 0.6167 0.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7520.94979391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09480893 PAW double counting = 8879.32277910 -8891.40405803 entropy T*S EENTRO = 0.01093278 eigenvalues EBANDS = -1200.48523142 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09555317 eV energy without entropy = -59.10648596 energy(sigma->0) = -59.09919743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 606 total energy-change (2. order) :-0.9405413E-04 (-0.1131697E-04) number of electron 76.0000168 magnetization augmentation part 11.1482417 magnetization Broyden mixing: rms(total) = 0.23900E-02 rms(broyden)= 0.23186E-02 rms(prec ) = 0.34058E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 5.8731 2.6100 2.6100 2.0548 2.0548 1.0791 1.0791 1.1327 1.1327 0.9501 0.9501 0.8345 0.8345 0.6159 0.6159 0.3509 0.2192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7520.96206308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09467237 PAW double counting = 8879.48442853 -8891.56613027 entropy T*S EENTRO = 0.00995584 eigenvalues EBANDS = -1200.47151998 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09564723 eV energy without entropy = -59.10560307 energy(sigma->0) = -59.09896584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.5962948E-04 (-0.5440269E-06) number of electron 76.0000168 magnetization augmentation part 11.1481475 magnetization Broyden mixing: rms(total) = 0.17808E-02 rms(broyden)= 0.17800E-02 rms(prec ) = 0.25758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5043 6.7571 2.6677 2.3468 2.3468 1.5954 1.5954 0.2192 0.3509 1.0790 1.0790 1.0679 1.0679 1.0709 0.6156 0.6156 0.8496 0.8496 0.9034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7520.96318702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09442711 PAW double counting = 8879.66690565 -8891.74866753 entropy T*S EENTRO = 0.01002466 eigenvalues EBANDS = -1200.47021909 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09570686 eV energy without entropy = -59.10573151 energy(sigma->0) = -59.09904841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 524 total energy-change (2. order) :-0.2159146E-04 (-0.4787558E-06) number of electron 76.0000168 magnetization augmentation part 11.1479338 magnetization Broyden mixing: rms(total) = 0.48657E-03 rms(broyden)= 0.47007E-03 rms(prec ) = 0.68606E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5876 7.2704 3.1821 2.5370 2.1867 2.0320 2.0320 0.2192 0.3509 1.0594 1.0594 1.1584 1.1584 1.0377 1.0377 0.6157 0.6157 0.8537 0.8537 0.9052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7520.96325784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09430284 PAW double counting = 8879.57163618 -8891.65335353 entropy T*S EENTRO = 0.01018766 eigenvalues EBANDS = -1200.47025314 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09572845 eV energy without entropy = -59.10591610 energy(sigma->0) = -59.09912433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 538 total energy-change (2. order) :-0.1729155E-04 (-0.2784374E-06) number of electron 76.0000168 magnetization augmentation part 11.1477680 magnetization Broyden mixing: rms(total) = 0.54518E-03 rms(broyden)= 0.53003E-03 rms(prec ) = 0.76541E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5918 7.4817 3.6082 2.4370 2.2405 2.2405 1.8916 1.0645 1.0645 1.1404 1.1404 0.2192 0.3509 1.0821 1.0821 0.6157 0.6157 0.8735 0.8735 0.9073 0.9073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7520.96325915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09429007 PAW double counting = 8879.53443235 -8891.61607300 entropy T*S EENTRO = 0.01031663 eigenvalues EBANDS = -1200.47046201 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09574574 eV energy without entropy = -59.10606237 energy(sigma->0) = -59.09918461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 455 total energy-change (2. order) :-0.4626625E-05 (-0.5298018E-07) number of electron 76.0000168 magnetization augmentation part 11.1477680 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1906.58250559 -Hartree energ DENC = -7520.96390502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09431927 PAW double counting = 8879.55933168 -8891.64096335 entropy T*S EENTRO = 0.01027408 eigenvalues EBANDS = -1200.46981640 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09575037 eV energy without entropy = -59.10602445 energy(sigma->0) = -59.09917506 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.2311 2 -95.8579 3 -76.3069 4 -86.1058 5 -86.1051 6 -86.1647 7 -85.1276 8 -85.4483 9 -87.1830 10 -85.5366 11 -87.1343 12 -85.9620 E-fermi : -7.0882 XC(G=0): -2.1777 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7643 2.00000 2 -31.0724 2.00000 3 -30.7739 2.00000 4 -30.1284 2.00000 5 -30.0795 2.00000 6 -30.0297 2.00000 7 -29.5096 2.00000 8 -29.1002 2.00000 9 -27.5280 2.00000 10 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597.62127 -247.86795 531.31450 n-local -300.79763 -309.67108 -309.08188 -2.40013 -1.84124 4.53528 augment 144.00853 156.04116 152.18696 1.86612 1.89248 -3.08802 Kinetic 1577.81589 1651.12031 1639.03914 7.17208 8.64969 -12.00114 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5912034 -11.8868229 -10.7872208 -0.2194390 -0.1311044 -0.3768780 in kB -16.9689860 -19.0447981 -17.2830406 -0.3515803 -0.2100525 -0.6038253 external PRESSURE = -17.7656083 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 ----------------------------------------------------------------------------------------------- 0.340E+02 -.562E+02 -.839E+01 -.343E+02 0.564E+02 0.851E+01 0.260E+00 -.359E+00 -.144E+00 -.604E-03 0.144E-02 0.512E-04 0.335E+02 0.264E+02 -.363E+01 -.389E+02 -.275E+02 0.732E+01 0.529E+01 0.115E+01 -.363E+01 0.737E-03 -.206E-02 -.836E-03 0.722E+02 -.235E+02 -.310E+02 -.869E+02 0.174E+02 0.367E+02 0.147E+02 0.607E+01 -.575E+01 0.163E-03 -.130E-02 -.696E-03 0.166E+02 -.235E+03 0.344E+03 -.112E+02 0.259E+03 -.388E+03 -.541E+01 -.238E+02 0.444E+02 -.325E-04 0.171E-02 -.851E-03 -.153E+03 -.238E+03 -.311E+03 0.180E+03 0.262E+03 0.347E+03 -.269E+02 -.242E+02 -.360E+02 0.346E-03 0.179E-02 0.711E-03 0.387E+03 -.123E+03 -.109E+03 -.437E+03 0.121E+03 0.123E+03 0.498E+02 0.242E+01 -.137E+02 -.129E-02 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----------------------------------------------------------------------------------- 3.01831 7.46191 5.40101 -0.039238 -0.071484 -0.018084 3.11253 4.13888 5.23960 -0.077221 0.047790 0.059261 3.71310 5.84037 5.23793 0.051288 -0.095173 -0.029133 3.18707 8.20335 4.01383 -0.014652 0.032358 0.039942 3.85202 8.20929 6.51542 -0.017275 0.043937 -0.003648 1.49781 7.39216 5.80892 0.023783 -0.019599 -0.059663 1.79071 4.60683 6.02952 -0.164778 0.118774 0.105177 3.75392 3.09319 6.23676 -0.016757 -0.085952 0.248328 5.06837 6.14223 4.98051 0.059845 -0.065491 0.047450 2.41661 3.52110 3.93763 0.243138 0.067474 -0.093504 4.76392 3.84759 4.15044 0.062669 -0.099319 -0.109644 6.06966 3.27062 4.92115 -0.110802 0.126685 -0.186482 ----------------------------------------------------------------------------------- total drift: 0.022300 -0.006718 -0.015753 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.0957503655 eV energy without entropy= -59.1060244503 energy(sigma->0) = -59.09917506 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.625 0.950 0.506 2.081 2 0.604 0.912 0.493 2.008 3 1.000 2.022 0.023 3.044 4 1.476 3.747 0.006 5.229 5 1.476 3.747 0.006 5.229 6 1.476 3.746 0.006 5.229 7 1.474 3.753 0.006 5.232 8 1.475 3.754 0.006 5.235 9 1.495 3.634 0.012 5.141 10 1.476 3.743 0.006 5.225 11 1.504 3.575 0.005 5.084 12 1.511 3.517 0.004 5.032 -------------------------------------------------- tot 15.59 37.10 1.08 53.77 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 196.609 User time (sec): 195.570 System time (sec): 1.040 Elapsed time (sec): 197.431 Maximum memory used (kb): 914160. Average memory used (kb): N/A Minor page faults: 182682 Major page faults: 0 Voluntary context switches: 4922